file_name stringlengths 11 11 | content stringlengths 1.16k 56.6M |
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1001789.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/17/1001789.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001789
loop_
_publ_author_name
'Barnabe, A'
'Letouze, F'
'Pelloquin, D'
'Maignan, A'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
A new superconducting oxycarbonitrate: (Tl5/6 Cr1/6) Sr4 Cu2 (C O3)1/2
(N O3)1/2 O7
;
_journal_coden_ASTM CMATEX
_journal_name_full 'Chemistry of Materials (1,1989-'
_journal_page_first 2205
_journal_page_last 2211
_journal_paper_doi 10.1021/cm970370v
_journal_volume 9
_journal_year 1997
_chemical_formula_structural
;
(Tl0.85 Cr0.15) Sr4 Cu2 (C O3)0.5 (N O3)0.5 O7
;
_chemical_formula_sum 'C0.5 Cr0.15 Cu2 N0.5 O10 Sr4 Tl0.85'
_chemical_name_systematic
;
Thallium chromium strontium copper carbonate nitrate oxide
(0.85/0.15/4/2/0.5/0.5/7)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8320(1)
_cell_length_b 3.8320(1)
_cell_length_c 16.41119(50)
_cell_volume 241.0
_refine_ls_R_factor_all 0.052
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from
'Cr0.15 Cu2 N0.5 O10 Sr4 Tl0.85' to 'C0.5 Cr0.15 Cu2 N0.5 O10 Sr4 Tl0.85'.
Antanas Vaitkus,
2018-07-07
;
_cod_original_formula_sum 'Cr.15 Cu2 N.5 O10 Sr4 Tl.85'
_cod_database_code 1001789
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 4 l 0.102(2) 0. 0. 0.2125(25) 0 d
Cr1 Cr6+ 4 l 0.102(2) 0. 0. 0.0375(25) 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.1592(2) 1. 0 d
Sr2 Sr2+ 2 h 0.5 0.5 0.3723(2) 1. 0 d
Cu1 Cu2+ 2 g 0. 0. 0.2630(3) 1. 0 d
C1 C4+ 1 b 0. 0. 0.5 0.5 0 d
N1 N5+ 1 b 0. 0. 0.5 0.5 0 d
O1 O2- 1 c 0.5 0.5 0. 1. 0 d
O2 O2- 2 g 0. 0. 0.1226(12) 1. 0 d
O3 O2- 8 s 0.141(8) 0. 0.4306(12) 0.25 0 d
O4 O2- 4 m 0.332(8) 0. 0.5 0.25 0 d
O5 O2- 4 i 0.5 0. 0.2719(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Cr6+ 6.000
Sr2+ 2.000
Cu2+ 2.025
C4+ 4.000
N5+ 5.000
O2- -2.000
|
1001790.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001790.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001790
loop_
_publ_author_name
'Sundaresan, A'
'Michel, C'
'Raveau, B'
'Huong, P V'
_publ_section_title
;
Charge-transfer-induced insulator-superconductor transition in Tl Ba2-x
Srx Ca0.4 Pr0.6 Cu2 O7-d : a joint neutron/X ray Rietveld refinement,
infrared absorption, and Raman scattering studies
;
_journal_coden_ASTM CMATEX
_journal_name_full 'Chemistry of Materials (1,1989-'
_journal_page_first 2212
_journal_page_last 2217
_journal_paper_doi 10.1021/cm970377c
_journal_volume 9
_journal_year 1997
_chemical_formula_structural 'Tl Ba2 (Ca0.424 Pr0.576) Cu2 O7'
_chemical_formula_sum 'Ba2 Ca0.424 Cu2 O7 Pr0.576 Tl'
_chemical_name_systematic
;
Thallium barium calcium praseodymium copper oxide (1/2/0.42/0.58/2/7)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.88416(3)
_cell_length_b 3.88416(3)
_cell_length_c 12.5430(2)
_cell_volume 189.2
_refine_ls_R_factor_all 0.068
_cod_original_formula_sum 'Ba2 Ca.424 Cu2 O7 Pr.576 Tl'
_cod_database_code 1001790
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 4 l 0. 0.0843(8) 0. 0.25 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2103(1) 1. 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.424(7) 0 d
Pr1 Pr3+ 1 d 0.5 0.5 0.5 0.576(7) 0 d
Cu1 Cu2+ 2 g 0. 0. 0.3675(1) 1. 0 d
O1 O2- 2 g 0. 0. 0.1644(2) 1. 0 d
O2 O2- 4 i 0.5 0. 0.3790(1) 1. 0 d
O3 O2- 4 n 0.5 0.395(1) 0. 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ba2+ 2.000
Ca2+ 2.000
Pr3+ 3.000
Cu2+ 2.212
O2- -2.000
|
1001791.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001791.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001791
loop_
_publ_author_name
'Sundaresan, A'
'Michel, C'
'Raveau, B'
'Huong, P V'
_publ_section_title
;
Charge-transfer-induced insulator-superconductor transition in Tl Ba2-x
Srx Ca0.4 Pr0.6 Cu2 O7-d : a joint neutron/X ray Rietveld refinement,
infrared absorption, and Raman scattering studies
;
_journal_coden_ASTM CMATEX
_journal_name_full 'Chemistry of Materials (1,1989-'
_journal_page_first 2212
_journal_page_last 2217
_journal_paper_doi 10.1021/cm970377c
_journal_volume 9
_journal_year 1997
_chemical_formula_structural 'Tl0.964 (Ba Sr) (Ca0.432 Pr0.568) Cu2 O6.98'
_chemical_formula_sum 'Ba Ca0.432 Cu2 O6.98 Pr0.568 Sr Tl0.964'
_chemical_name_systematic
;
Thallium barium strontium calcium praseodymium copper oxide
(0.96/1/1/0.43/0.57/2/6.98)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.85262(4)
_cell_length_b 3.85262(4)
_cell_length_c 12.2813(2)
_cell_volume 182.3
_refine_ls_R_factor_all 0.07
_cod_original_formula_sum 'Ba Ca.432 Cu2 O6.98 Pr.568 Sr Tl.964'
_cod_database_code 1001791
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 4 l 0. 0.080(1) 0. 0.241(1) 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2094(1) 0.5 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2094(1) 0.5 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.432(6) 0 d
Pr1 Pr3+ 1 d 0.5 0.5 0.5 0.568(6) 0 d
Cu1 Cu2+ 2 g 0. 0. 0.3621(1) 1. 0 d
O1 O2- 2 g 0. 0. 0.1681(2) 1. 0 d
O2 O2- 4 i 0.5 0. 0.3742(1) 1. 0 d
O3 O2- 4 n 0.5 0.399(2) 0. 0.245(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ba2+ 2.000
Sr2+ 2.000
Ca2+ 2.000
Pr3+ 3.000
Cu2+ 2.250
O2- -2.000
|
1001792.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001792.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001792
loop_
_publ_author_name
'Sundaresan, A'
'Michel, C'
'Raveau, B'
'Huong, P V'
_publ_section_title
;
Charge-transfer-induced insulator-superconductor transition in Tl Ba2-x
Srx Ca0.4 Pr0.6 Cu2 O7-d : a joint neutron/X ray Rietveld refinement,
infrared absorption, and Raman scattering studies
;
_journal_coden_ASTM CMATEX
_journal_name_full 'Chemistry of Materials (1,1989-'
_journal_page_first 2212
_journal_page_last 2217
_journal_paper_doi 10.1021/cm970377c
_journal_volume 9
_journal_year 1997
_chemical_formula_structural 'Tl0.94 Sr2 (Ca0.48 Pr0.52) Cu2 O6.96'
_chemical_formula_sum 'Ca0.48 Cu2 O6.96 Pr0.52 Sr2 Tl0.94'
_chemical_name_systematic
;
Thallium strontium calcium praseodymium copper oxide
(0.94/2/0.48/0.52/2/6.96)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.82620(8)
_cell_length_b 3.82620(8)
_cell_length_c 12.1262(3)
_cell_volume 177.5
_refine_ls_R_factor_all 0.06
_cod_original_formula_sum 'Ca.48 Cu2 O6.96 Pr.52 Sr2 Tl.94'
_cod_database_code 1001792
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 4 l 0. 0.073(1) 0. 0.235(1) 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2101(1) 1. 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.48(5) 0 d
Pr1 Pr3+ 1 d 0.5 0.5 0.5 0.52(5) 0 d
Cu1 Cu2+ 2 g 0. 0. 0.3580(1) 1. 0 d
O1 O2- 2 g 0. 0. 0.1697(3) 1. 0 d
O2 O2- 4 i 0.5 0. 0.3693(2) 1. 0 d
O3 O2- 4 n 0.5 0.402(2) 0. 0.240(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Sr2+ 2.000
Ca2+ 2.000
Pr3+ 3.000
Cu2+ 2.275
O2- -2.000
|
1001793.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/17/1001793.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001793
loop_
_publ_author_name
'Letouze, F'
'Martin, C'
'Hervieu, M'
'Nguyen, N'
'Maignan, A'
'Michel, C'
'Raveau, B'
_publ_section_title
;
Stabilisation of a thallium oxycarbonate by trivalent iron: Tl0.85 Sr4
Cu1.85 Fe0.30 (C O3) O7
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 983
_journal_page_last 990
_journal_volume 34
_journal_year 1997
_chemical_formula_structural 'Tl0.85 Sr4 Cu1.85 Fe0.30 (C O3) O7'
_chemical_formula_sum 'C Cu1.85 Fe0.3 O10 Sr4 Tl0.85'
_chemical_name_systematic
;
Thallium strontium copper iron(III) carbonate oxide
(0.85/4/1.85/0.30/1/7)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8246(1)
_cell_length_b 3.8246(1)
_cell_length_c 16.5069(4)
_cell_volume 241.5
_refine_ls_R_factor_all 0.063
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from
'Cu1.85 Fe0.3 O10 Sr4 Tl0.85' to 'C Cu1.85 Fe0.3 O10 Sr4 Tl0.85'.
Antanas Vaitkus,
2018-07-07
;
_cod_original_formula_sum 'Cu1.85 Fe.3 O10 Sr4 Tl.85'
_cod_database_code 1001793
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 4 l 0.069(3) 0. 0. 0.2125 0 d
Fe1 Fe3+ 4 l 0.069(3) 0. 0. 0.0175 0 d
Cu1 Cu2+ 4 l 0.069(3) 0. 0. 0.02 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.1587(1) 1. 0 d
Sr2 Sr2+ 2 h 0.5 0.5 0.3737(2) 1. 0 d
Cu2 Cu2+ 2 g 0. 0. 0.2634(2) 0.885 0 d
Fe2 Fe3+ 2 g 0. 0. 0.2634(2) 0.115 0 d
C1 C4+ 1 b 0. 0. 0.5 1. 0 d
O1 O2- 4 n 0.53(3) 0.5 0. 0.25 0 d
O2 O2- 2 g 0. 0. 0.123(1) 1. 0 d
O3 O2- 8 s 0.146(6) 0. 0.418(9) 0.25 0 d
O4 O2- 4 m 0.34(1) 0. 0.5 0.25 0 d
O5 O2- 4 i 0.5 0. 0.271(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Fe3+ 3.000
Cu2+ 2.459
Sr2+ 2.000
C4+ 4.000
O2- -2.000
|
1001794.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001794.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001794
loop_
_publ_author_name
'Knizek, K'
'Malo, S'
'Michel, C'
'Maignan, A'
'Pollert, E'
'Raveau, B'
_publ_section_title
;
Structural evolution and physical properties of the 1212 superconductor
series Hg0.7 V0.3 Ba2-x Srx Ca1-y Sry Cu2 O6+d
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 1063
_journal_page_last 1074
_journal_volume 34
_journal_year 1997
_chemical_formula_structural '(Hg0.69 V0.31) (Ba1.95 Sr0.05) Ca Cu2 O7'
_chemical_formula_sum 'Ba1.95 Ca Cu2 Hg0.69 O7 Sr0.05 V0.31'
_chemical_name_systematic
;
Mercury vanadium barium strontium calcium copper oxide
(0.69/0.31/1.95/0.05/1/2/7)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8687(2)
_cell_length_b 3.8687(2)
_cell_length_c 12.496(1)
_cell_volume 187.0
_refine_ls_R_factor_all 0.065
_cod_original_formula_sum 'Ba1.95 Ca Cu2 Hg.69 O7 Sr.05 V.31'
_cod_database_code 1001794
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 1 a 0. 0. 0. 0.69 0 d
V1 V5+ 4 l 0.1 0. 0. 0.0775 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2179(3) 0.975 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2179(3) 0.025 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 2 g 0. 0. 0.3769(7) 1. 0 d
O1 O2- 4 i 0. 0.5 0.378(3) 1. 0 d
O2 O2- 2 g 0. 0. 0.148(3) 1. 0 d
O3 O2- 4 j 0.365 0.365 0. 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
V5+ 5.000
Ba2+ 2.000
Sr2+ 2.000
Ca2+ 2.000
Cu3+ 2.535
O2- -2.000
|
1001795.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001795.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001795
loop_
_publ_author_name
'Knizek, K'
'Malo, S'
'Michel, C'
'Maignan, A'
'Pollert, E'
'Raveau, B'
_publ_section_title
;
Structural evolution and physical properties of the 1212 superconductor
series Hg0.7 V0.3 Ba2-x Srx Ca1-y Sry Cu2 O6+d
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 1063
_journal_page_last 1074
_journal_volume 34
_journal_year 1997
_chemical_formula_structural '(Hg0.67 V0.33) (Ba1.70 Sr0.30) Ca Cu2 O7'
_chemical_formula_sum 'Ba1.7 Ca Cu2 Hg0.67 O7 Sr0.3 V0.33'
_chemical_name_systematic
;
Mercury vanadium barium strontium calcium copper oxide
(0.67/0.33/1.70/0.30/1/2/7)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8643(3)
_cell_length_b 3.8643(3)
_cell_length_c 12.445(1)
_cell_volume 185.8
_refine_ls_R_factor_all 0.058
_cod_original_formula_sum 'Ba1.7 Ca Cu2 Hg.67 O7 Sr.3 V.33'
_cod_database_code 1001795
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 1 a 0. 0. 0. 0.67 0 d
V1 V5+ 4 l 0.1 0. 0. 0.0825 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2182(3) 0.85 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2182(3) 0.15 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 2 g 0. 0. 0.3733(6) 1. 0 d
O1 O2- 4 i 0. 0.5 0.376(2) 1. 0 d
O2 O2- 2 g 0. 0. 0.147(3) 1. 0 d
O3 O2- 4 j 0.365 0.365 0. 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
V5+ 5.000
Ba2+ 2.000
Sr2+ 2.000
Ca2+ 2.000
Cu3+ 2.505
O2- -2.000
|
1001796.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001796.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001796
loop_
_publ_author_name
'Knizek, K'
'Malo, S'
'Michel, C'
'Maignan, A'
'Pollert, E'
'Raveau, B'
_publ_section_title
;
Structural evolution and physical properties of the 1212 superconductor
series Hg0.7 V0.3 Ba2-x Srx Ca1-y Sry Cu2 O6+d
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 1063
_journal_page_last 1074
_journal_volume 34
_journal_year 1997
_chemical_formula_structural
;
(Hg0.69 V0.31) (Ba1.59 Sr0.41) (Ca0.90 Sr0.10) Cu2 O7
;
_chemical_formula_sum 'Ba1.59 Ca0.9 Cu2 Hg0.69 O7 Sr0.51 V0.31'
_chemical_name_systematic
;
Mercury vanadium barium strontium calcium copper oxide
(0.69/0.31/1.59/0.51/0.90/2/7)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8628(3)
_cell_length_b 3.8628(3)
_cell_length_c 12.407(1)
_cell_volume 185.1
_refine_ls_R_factor_all 0.082
_cod_original_formula_sum 'Ba1.59 Ca.9 Cu2 Hg.69 O7 Sr.51 V.31'
_cod_database_code 1001796
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 1 a 0. 0. 0. 0.69 0 d
V1 V5+ 4 l 0.1 0. 0. 0.0775 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2168(4) 0.795 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2168(4) 0.205 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.9 0 d
Sr2 Sr2+ 1 d 0.5 0.5 0.5 0.1 0 d
Cu1 Cu3+ 2 g 0. 0. 0.3715(8) 1. 0 d
O1 O2- 4 i 0. 0.5 0.370(2) 1. 0 d
O2 O2- 2 g 0. 0. 0.148(3) 1. 0 d
O3 O2- 4 j 0.365 0.365 0. 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
V5+ 5.000
Ba2+ 2.000
Sr2+ 2.000
Ca2+ 2.000
Cu3+ 2.535
O2- -2.000
|
1001797.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001797.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001797
loop_
_publ_author_name
'Knizek, K'
'Malo, S'
'Michel, C'
'Maignan, A'
'Pollert, E'
'Raveau, B'
_publ_section_title
;
Structural evolution and physical properties of the 1212 superconductor
series Hg0.7 V0.3 Ba2-x Srx Ca1-y Sry Cu2 O6+d
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 1063
_journal_page_last 1074
_journal_volume 34
_journal_year 1997
_chemical_formula_structural
;
(Hg0.69 V0.31) (Ba1.33 Sr0.67) (Ca0.87 Sr0.13) Cu2 O7
;
_chemical_formula_sum 'Ba1.33 Ca0.87 Cu2 Hg0.69 O7 Sr0.8 V0.31'
_chemical_name_systematic
;
Mercury vanadium barium strontium calcium copper oxide
(0.69/0.31/1.33/0.80/0.87/2/7)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8601(3)
_cell_length_b 3.8601(3)
_cell_length_c 12.350(1)
_cell_volume 184.0
_refine_ls_R_factor_all 0.072
_cod_original_formula_sum 'Ba1.33 Ca.87 Cu2 Hg.69 O7 Sr.8 V.31'
_cod_database_code 1001797
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 1 a 0. 0. 0. 0.69 0 d
V1 V5+ 4 l 0.1 0. 0. 0.0775 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2171(3) 0.665 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2171(3) 0.335 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.87 0 d
Sr2 Sr2+ 1 d 0.5 0.5 0.5 0.13 0 d
Cu1 Cu3+ 2 g 0. 0. 0.3699(6) 1. 0 d
O1 O2- 4 i 0. 0.5 0.368(2) 1. 0 d
O2 O2- 2 g 0. 0. 0.151(2) 1. 0 d
O3 O2- 4 j 0.365 0.365 0. 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
V5+ 5.000
Ba2+ 2.000
Sr2+ 2.000
Ca2+ 2.000
Cu3+ 2.535
O2- -2.000
|
1001798.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001798.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001798
loop_
_publ_author_name
'Knizek, K'
'Malo, S'
'Michel, C'
'Maignan, A'
'Pollert, E'
'Raveau, B'
_publ_section_title
;
Structural evolution and physical properties of the 1212 superconductor
series Hg0.7 V0.3 Ba2-x Srx Ca1-y Sry Cu2 O6+d
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 1063
_journal_page_last 1074
_journal_volume 34
_journal_year 1997
_chemical_formula_structural
;
(Hg0.69 V0.31) (Ba1.13 Sr0.87) (Ca0.80 Sr0.20) Cu2 O7
;
_chemical_formula_sum 'Ba1.13 Ca0.8 Cu2 Hg0.69 O7 Sr1.07 V0.31'
_chemical_name_systematic
;
Mercury vanadium barium strontium calcium copper oxide
(0.69/0.31/1.13/1.07/0.80/2/7)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8575(4)
_cell_length_b 3.8575(4)
_cell_length_c 12.295(1)
_cell_volume 183.0
_refine_ls_R_factor_all 0.071
_cod_original_formula_sum 'Ba1.13 Ca.8 Cu2 Hg.69 O7 Sr1.07 V.31'
_cod_database_code 1001798
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 1 a 0. 0. 0. 0.69 0 d
V1 V5+ 4 l 0.1 0. 0. 0.0775 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2155(3) 0.565 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2155(3) 0.435 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.8 0 d
Sr2 Sr2+ 1 d 0.5 0.5 0.5 0.2 0 d
Cu1 Cu3+ 2 g 0. 0. 0.3670(5) 1. 0 d
O1 O2- 4 i 0. 0.5 0.368(2) 1. 0 d
O2 O2- 2 g 0. 0. 0.147(2) 1. 0 d
O3 O2- 4 j 0.365 0.365 0. 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
V5+ 5.000
Ba2+ 2.000
Sr2+ 2.000
Ca2+ 2.000
Cu3+ 2.535
O2- -2.000
|
1001799.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001799.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001799
loop_
_publ_author_name
'Daturi, M'
'Busca, G'
'Borel, M M'
'Leclaire, A'
'Piaggio, P'
_publ_section_title
;
Vibrational and XRD study of the system Cd W O4 - Cd Mo O4
;
_journal_coden_ASTM JPCHAX
_journal_name_full 'Journal of Physical Chemistry'
_journal_page_first 4358
_journal_page_last 4369
_journal_paper_doi 10.1021/jp963008x
_journal_volume 101
_journal_year 1997
_chemical_formula_structural 'Cd (W O4)'
_chemical_formula_sum 'Cd O4 W'
_chemical_name_systematic 'Cadmium tungstate'
_space_group_IT_number 13
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 13
_symmetry_space_group_name_Hall '-P 2b'
_symmetry_space_group_name_H-M 'P 1 1 2/b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 91.47(1)
_cell_formula_units_Z 2
_cell_length_a 5.026(1)
_cell_length_b 5.078(1)
_cell_length_c 5.867(1)
_cell_volume 149.7
_refine_ls_R_factor_all 0.054
_cod_database_code 1001799
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2-y,z
-x,-y,-z
x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 2 e 0. 0.25 0.1784(3) 1. 0 d
Cd1 Cd2+ 2 f 0.5 0.75 0.3020(5) 1. 0 d
O1 O2- 4 g 0.189(2) 0.454(3) 0.901(2) 1. 0 d
O2 O2- 4 g 0.250(2) 0.393(3) 0.360(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 6.000
Cd2+ 2.000
O2- -2.000
|
1001800.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001800.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001800
loop_
_publ_author_name
'Daturi, M'
'Busca, G'
'Borel, M M'
'Leclaire, A'
'Piaggio, P'
_publ_section_title
;
Vibrational and XRD study of the system Cd W O4 - Cd Mo O4
;
_journal_coden_ASTM JPCHAX
_journal_name_full 'Journal of Physical Chemistry'
_journal_page_first 4358
_journal_page_last 4369
_journal_paper_doi 10.1021/jp963008x
_journal_volume 101
_journal_year 1997
_chemical_formula_structural 'Cd (Mo O4)'
_chemical_formula_sum 'Cd Mo O4'
_chemical_name_systematic 'Cadmium molybdate'
_space_group_IT_number 88
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4ad'
_symmetry_space_group_name_H-M 'I 41/a :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.156(1)
_cell_length_b 5.156(1)
_cell_length_c 11.196(1)
_cell_volume 297.6
_refine_ls_R_factor_all 0.067
_cod_original_sg_symbol_H-M 'I 41/a Z'
_cod_database_code 1001800
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2-y,z
3/4-y,1/4+x,1/4+z
1/4+y,1/4-x,1/4+z
-x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,3/4-z
3/4-y,3/4+x,3/4-z
1/2+x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,3/4+z
3/4+y,3/4-x,3/4+z
1/2-x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,1/4-z
1/4-y,1/4+x,1/4-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo6+ 4 a 0. 0.25 0.125 1. 0 d
Cd1 Cd2+ 4 b 0. 0.25 0.625 1. 0 d
O1 O2- 16 f 0.240(2) 0.091(2) 0.0421(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
Cd2+ 2.000
O2- -2.000
|
1001801.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001801.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001801
loop_
_publ_author_name
'Daturi, M'
'Busca, G'
'Borel, M M'
'Leclaire, A'
'Piaggio, P'
_publ_section_title
;
Vibrational and XRD study of the system Cd W O4 - Cd Mo O4
;
_journal_coden_ASTM JPCHAX
_journal_name_full 'Journal of Physical Chemistry'
_journal_page_first 4358
_journal_page_last 4369
_journal_paper_doi 10.1021/jp963008x
_journal_volume 101
_journal_year 1997
_chemical_formula_structural 'Cd ((Mo0.25 W0.75) O4)'
_chemical_formula_sum 'Cd Mo0.25 O4 W0.75'
_chemical_name_systematic
;
Cadmium molybdenum tungsten oxide (1/0.25/0.75/4)
;
_space_group_IT_number 13
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 13
_symmetry_space_group_name_Hall '-P 2b'
_symmetry_space_group_name_H-M 'P 1 1 2/b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 91.48(2)
_cell_formula_units_Z 2
_cell_length_a 5.031(1)
_cell_length_b 5.074(1)
_cell_length_c 5.858(1)
_cell_volume 149.5
_refine_ls_R_factor_all 0.067
_cod_original_formula_sum 'Cd Mo.25 O4 W.75'
_cod_database_code 1001801
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2-y,z
-x,-y,-z
x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 2 e 0. 0.25 0.1760(7) 0.75 0 d
Mo1 Mo6+ 2 e 0. 0.25 0.1760(7) 0.25 0 d
Cd1 Cd2+ 2 f 0.5 0.75 0.2991(9) 1. 0 d
O1 O2- 4 g 0.181(4) 0.443(7) 0.919(4) 1. 0 d
O2 O2- 4 g 0.240(4) 0.416(8) 0.381(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 6.000
Mo6+ 6.000
Cd2+ 2.000
O2- -2.000
|
1001802.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001802.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001802
loop_
_publ_author_name
'Daturi, M'
'Busca, G'
'Borel, M M'
'Leclaire, A'
'Piaggio, P'
_publ_section_title
;
Vibrational and XRD study of the system Cd W O4 - Cd Mo O4
;
_journal_coden_ASTM JPCHAX
_journal_name_full 'Journal of Physical Chemistry'
_journal_page_first 4358
_journal_page_last 4369
_journal_paper_doi 10.1021/jp963008x
_journal_volume 101
_journal_year 1997
_chemical_formula_structural 'Cd ((Mo0.75 W0.25) O4)'
_chemical_formula_sum 'Cd Mo0.75 O4 W0.25'
_chemical_name_systematic
;
Cadmium molybdenum tungsten oxide (1/0.75/0.25/4)
;
_space_group_IT_number 88
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4ad'
_symmetry_space_group_name_H-M 'I 41/a :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.158(1)
_cell_length_b 5.158(1)
_cell_length_c 11.187(1)
_cell_volume 297.6
_refine_ls_R_factor_all 0.039
_cod_original_sg_symbol_H-M 'I 41/a Z'
_cod_original_formula_sum 'Cd Mo.75 O4 W.25'
_cod_database_code 1001802
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2-y,z
3/4-y,1/4+x,1/4+z
1/4+y,1/4-x,1/4+z
-x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,3/4-z
3/4-y,3/4+x,3/4-z
1/2+x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,3/4+z
3/4+y,3/4-x,3/4+z
1/2-x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,1/4-z
1/4-y,1/4+x,1/4-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo6+ 4 a 0. 0.25 0.125 0.75 0 d
W1 W6+ 4 a 0. 0.25 0.125 0.25 0 d
Cd1 Cd2+ 4 b 0. 0.25 0.625 1. 0 d
O1 O2- 16 f 0.242(3) 0.408(2) 0.042(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
W6+ 6.000
Cd2+ 2.000
O2- -2.000
|
1001803.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001803.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001803
loop_
_publ_author_name
'Letouze, F'
'Martin, C'
'Hervieu, M'
'Michel, C'
'Maignan, A'
'Raveau, B'
_publ_section_title
;
A new structure related to the layered cuprates: the "1201" shear-like
phase Tl5 Ba3 Sr5 Cu3 O19, third member of the series (Tl A2 Cu O5)m .
(Tl2 A2 O4)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 150
_journal_page_last 155
_journal_paper_doi 10.1006/jssc.1996.7201
_journal_volume 128
_journal_year 1997
_chemical_formula_structural 'Tl5 Ba3 Sr5 Cu3 O19'
_chemical_formula_sum 'Ba3 Cu3 O19 Sr5 Tl5'
_chemical_name_systematic
;
Thallium barium strontium copper oxide (5/3/5/3/19)
;
_space_group_IT_number 35
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 35
_symmetry_space_group_name_Hall 'A -2 2'
_symmetry_space_group_name_H-M 'A 2 m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.7536(2)
_cell_length_b 30.631(2)
_cell_length_c 9.219(1)
_cell_volume 1060.0
_refine_ls_R_factor_all 0.097
_cod_database_code 1001803
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,-y,z
x,y,-z
x,1/2+y,1/2+z
x,1/2-y,1/2-z
x,1/2-y,1/2+z
x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 2 b 0. 0. 0.5 1. 0 d
Tl2 Tl3+ 4 d 0. 0.1128(3) 0.5 1. 0 d
Tl3 Tl3+ 4 d 0. 0.2397(3) 0.5 1. 0 d
Ba1 Ba2+ 8 f 0.5 0.0615(4) 0.2011(7) 0.275(25) 0 d
Sr1 Sr2+ 8 f 0.5 0.0615(4) 0.2011(7) 0.725(25) 0 d
Ba2 Ba2+ 8 f 0.5 0.1844(3) 0.2152(9) 0.475(25) 0 d
Sr2 Sr2+ 8 f 0.5 0.1844(3) 0.2152(9) 0.525(25) 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 4 d 0. 0.1212(7) 0. 1. 0 d
O1 O2- 2 a 0.5 0. 0. 1. 0 d
O2 O2- 4 d 0.5 0.1212(7) 0. 1. 0 d
O3 O2- 4 e 0. 0. 0.263(2) 1. 0 d
O4 O2- 8 f 0. 0.1212(7) 0.263(2) 1. 0 d
O5 O2- 4 d 0. 0.0606(7) 0. 1. 0 d
O6 O2- 4 d 0.5 0.056(3) 0.5 1. 0 d
O7 O2- 4 d 0.5 0.176(3) 0.5 1. 0 d
O8 O2- 4 c 0. 0.25 0.25 1. 0 d
O9 O2- 4 d 0. 0.186(2) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Ba2+ 2.000
Sr2+ 2.000
Cu2+ 2.333
O2- -2.000
|
1001804.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001804.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001804
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Chardon, J'
'Raveau, B'
_publ_section_title
;
The molybdenotungsten monophosphate Mo W O3 (P O4)2 : an original three-
dimensional framework built up of "M P O8" chains (M = Mo, W)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 191
_journal_page_last 196
_journal_paper_doi 10.1006/jssc.1996.7182
_journal_volume 128
_journal_year 1997
_chemical_formula_structural '(Mo1.04 W0.96) O3 (P O4)2'
_chemical_formula_sum 'Mo1.04 O11 P2 W0.96'
_chemical_name_systematic
;
Molybdenum tungsten oxide phosphate(V) (1.04/0.96/3/2)
;
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 92.36(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.827(1)
_cell_length_b 12.538(1)
_cell_length_c 7.833(1)
_cell_volume 768.0
_refine_ls_R_factor_all 0.027
_cod_original_formula_sum 'Mo1.04 O11 P2 W.96'
_cod_database_code 1001804
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 4 f 0.14929(4) 0.49729(8) 0.69218(4) 0.55 0 d
Mo1 Mo6+ 4 f 0.14929(4) 0.49729(8) 0.69218(4) 0.45 0 d
W2 W6+ 2 e 0.3591(1) 0.25 0.2021(1) 0.47 0 d
Mo2 Mo6+ 2 e 0.3591(1) 0.25 0.2021(1) 0.53 0 d
W3 W6+ 2 e 0.3608(1) 0.75 0.1898(1) 0.35 0 d
Mo3 Mo6+ 2 e 0.3608(1) 0.75 0.1898(1) 0.65 0 d
P1 P5+ 4 f 0.2526(2) 0.4946(3) 0.1173(2) 1. 0 d
P2 P5+ 2 e 0.2494(3) 0.75 0.6037(3) 1. 0 d
P3 P5+ 2 e 0.0741(3) 0.25 0.8468(4) 1. 0 d
O1 O2- 4 f 0.3309(6) 0.4761(5) 0.5881(7) 1. 0 d
O2 O2- 2 c 0. 0.5 0.5 1. 0 d
O3 O2- 4 f 0.1694(7) 0.6534(5) 0.6903(8) 1. 0 d
O4 O2- 4 f 0.2622(5) 0.5050(8) 0.9228(6) 1. 0 d
O5 O2- 4 f 0.1016(7) 0.3473(5) 0.7355(8) 1. 0 d
O6 O2- 4 f -0.0767(6) 0.5311(5) 0.8295(7) 1. 0 d
O7 O2- 2 e 0.2080(9) 0.25 -0.005(1) 1. 0 d
O8 O2- 4 f 0.3761(6) 0.4034(5) 0.1754(8) 1. 0 d
O9 O2- 2 e 0.204(1) 0.25 0.346(1) 1. 0 d
O10 O2- 2 e 0.5662(9) 0.25 0.017(1) 1. 0 d
O11 O2- 2 e 0.555(1) 0.25 0.356(1) 1. 0 d
O12 O2- 2 e 0.1011(9) 0.75 0.077(1) 1. 0 d
O13 O2- 4 f 0.3254(8) 0.5949(5) 0.2039(8) 1. 0 d
O14 O2- 2 e 0.220(1) 0.75 0.413(1) 1. 0 d
O15 O2- 2 e 0.548(1) 0.75 0.308(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 6.000
Mo6+ 6.000
P5+ 5.000
O2- -2.000
|
1001805.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001805.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001805
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Chardon, J'
'Raveau, B'
_publ_section_title
;
A mixed valent molybdenotungsten monophosphate with an original
intersecting tunnel structure: Li (Mo, W)2 O3 (P O4)2
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 215
_journal_page_last 219
_journal_paper_doi 10.1006/jssc.1996.7190
_journal_volume 128
_journal_year 1997
_chemical_formula_analytical 'Li Mo0.75 W1.25 O3 (P O4)2'
_chemical_formula_structural 'Li ((Mo0.68 W1.32) O3 (P O4)2)'
_chemical_formula_sum 'Li Mo0.68 O11 P2 W1.32'
_chemical_name_systematic
;
Lithium molybdenum tungsten oxide phosphate(V) (1/0.68/1.32/3/2)
;
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 102.45(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.142(1)
_cell_length_b 6.361(1)
_cell_length_c 7.728(1)
_cell_volume 390.8
_refine_ls_R_factor_all 0.031
_cod_original_formula_sum 'Li Mo.68 O11 P2 W1.32'
_cod_database_code 1001805
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo6+ 4 i 0.15211(4) 0. 0.21944(4) 0.34 0 d
W1 W6+ 4 i 0.15211(4) 0. 0.21944(4) 0.66 0 d
P1 P5+ 4 i 0.2465(2) 0.5 0.3305(2) 1. 0 d
Li1 Li1+ 2 b 0. 0.5 0. 1. 0 d
O1 O2- 4 i 0.3271(9) 0. 0.1338(7) 1. 0 d
O2 O2- 2 a 0. 0. 0. 1. 0 d
O3 O2- 4 i 0.2667(7) 0. 0.4754(6) 1. 0 d
O4 O2- 8 j 0.1460(5) 0.3118(5) 0.2343(4) 1. 0 d
O5 O2- 4 i -0.0745(7) 0. 0.3130(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 5.500
W6+ 5.500
P5+ 5.000
Li1+ 1.000
O2- -2.000
|
1001806.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001806.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001806
loop_
_publ_author_name
'Hoareau, T'
'Leclaire, A'
'Borel, M M'
'Provost, J'
'Raveau, B'
_publ_section_title
;
A mixed valent molybdenum monophosphate with an original cage structure
Cs Mo6 O10 (Mo2 O7) (P O4)4
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 233
_journal_page_last 240
_journal_paper_doi 10.1006/jssc.1996.7195
_journal_volume 128
_journal_year 1997
_chemical_formula_structural 'Cs (Mo6 O10 (Mo2 O7) (P O4)4)'
_chemical_formula_sum 'Cs Mo8 O33 P4'
_chemical_name_systematic
;
Caesium hexamolybdenum decaoxide dimolybdate tetrakis(phosphate(V))
;
_space_group_IT_number 122
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 122
_symmetry_space_group_name_Hall 'I -4 2bw'
_symmetry_space_group_name_H-M 'I -4 2 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.953(2)
_cell_length_b 9.953(2)
_cell_length_c 26.41299(400)
_cell_volume 2616.5
_refine_ls_R_factor_all 0.041
_cod_database_code 1001806
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/4-z
-x,-y,z
x,1/2-y,1/4-z
-y,x,-z
y,1/2+x,1/4+z
y,-x,-z
-y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,y,3/4-z
1/2-x,1/2-y,1/2+z
1/2+x,-y,3/4-z
1/2-y,1/2+x,1/2-z
1/2+y,x,3/4+z
1/2+y,1/2-x,1/2-z
1/2-y,-x,3/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo6+ 16 e 0.1809(2) 0.1847(2) 0.00729(4) 1. 0 d
Mo2 Mo5+ 16 e 0.4785(4) 0.504(2) 0.10915(6) 0.5 0 d
Mo3 Mo6+ 16 e 0.1412(2) 0.6237(3) 0.11410(8) 0.5 0 d
Cs1 Cs1+ 8 c 0. 0.5 0.09897(9) 0.5 0 d
P1 P5+ 16 e 0.4905(5) 0.2192(3) 0.0420(1) 1. 0 d
O1 O2- 16 e 0.002(2) 0.1824(9) -0.0126(3) 1. 0 d
O2 O2- 16 e 0.169(1) 0.226(1) 0.0684(3) 1. 0 d
O3 O2- 16 e 0.198(1) 0.374(1) -0.0213(4) 1. 0 d
O4 O2- 16 e 0.385(1) 0.180(1) 0.0029(3) 1. 0 d
O5 O2- 16 e 0.215(1) 0.131(1) -0.0754(4) 1. 0 d
O6 O2- 16 e 0.4700(9) 0.3660(9) 0.0574(3) 1. 0 d
O7 O2- 16 e 0.305(1) 0.545(1) 0.1101(3) 1. 0 d
O8 O2- 16 e 0.532(1) 0.633(1) 0.1606(4) 1. 0 d
O9 O2- 8 c 0. 0.5 0.09897(9) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 5.750
Mo5+ 5.000
Cs1+ 1.000
P5+ 5.000
O2- -2.000
|
1001807.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001807.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001807
loop_
_publ_author_name
'Ledain, S'
'Leclaire, A'
'Borel, M M'
'Raveau, B'
_publ_section_title
;
A Mo(V) monophosphate with an original tridimensional framework: Li2 Na
(Mo O)2 (P O4)3
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 298
_journal_page_last 302
_journal_paper_doi 10.1006/jssc.1996.7255
_journal_volume 129
_journal_year 1997
_chemical_formula_structural 'Li2 Na (Mo O)2 (P O4)3'
_chemical_formula_sum 'Li2 Mo2 Na O14 P3'
_chemical_name_systematic
;
Dilithium sodium bis(oxomolybdenum(V)) tris(phosphate(V))
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 107.994(7)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 15.668(1)
_cell_length_b 8.135(1)
_cell_length_c 17.74699(200)
_cell_volume 2151.4
_refine_ls_R_factor_all 0.034
_cod_database_code 1001807
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo5+ 8 f 0.16963(3) 0.26173(7) 0.84046(3) 1. 0 d
Mo2 Mo5+ 8 f 0.92815(3) 0.22894(7) 0.93942(3) 1. 0 d
P1 P5+ 8 f 0.1394(1) 0.1133(2) 0.01185(9) 1. 0 d
P2 P5+ 8 f -0.0395(1) 0.4492(2) 0.1108(1) 1. 0 d
P3 P5+ 8 f 0.2461(1) 0.6024(2) 0.19354(9) 1. 0 d
Li1 Li1+ 8 f 0.108(1) 0.185(2) 0.1452(9) 1. 0 d
Li2 Li1+ 8 f 0.1201(8) 0.397(2) 0.2583(7) 1. 0 d
Na1 Na1+ 4 d 0.25 0.25 0.5 1. 0 d
Na2 Na1+ 4 e 0. 0.0981(5) 0.25 1. 0 d
O1 O2- 8 f 0.0812(3) 0.1485(6) 0.7944(3) 1. 0 d
O2 O2- 8 f 0.2954(3) 0.3655(5) -0.0948(2) 1. 0 d
O3 O2- 8 f 0.1720(3) 0.1899(6) -0.0517(3) 1. 0 d
O4 O2- 8 f 0.1079(3) 0.4770(5) 0.8509(3) 1. 0 d
O5 O2- 8 f 0.2555(3) 0.0809(6) 0.8291(3) 1. 0 d
O6 O2- 8 f 0.1852(3) 0.3896(6) 0.7482(2) 1. 0 d
O7 O2- 8 f -0.0648(3) 0.0783(5) 0.8769(3) 1. 0 d
O8 O2- 8 f -0.0902(3) 0.3849(5) 0.0289(3) 1. 0 d
O9 O2- 8 f 0.8753(3) 0.0727(5) 0.0055(3) 1. 0 d
O10 O2- 8 f -0.0268(3) 0.4153(6) 0.8940(3) 1. 0 d
O11 O2- 8 f 0.7988(3) 0.2963(5) 0.8826(2) 1. 0 d
O12 O2- 8 f 0.0524(3) 0.1949(5) 0.0165(3) 1. 0 d
O13 O2- 8 f 0.0133(3) 0.3189(5) 0.1665(2) 1. 0 d
O14 O2- 8 f 0.3385(3) 0.6700(5) 0.2340(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
P5+ 5.000
Li1+ 1.000
Na1+ 1.000
O2- -2.000
|
1001808.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001808.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001808
loop_
_publ_author_name
'Vallar, S'
'Goreaud, M'
_publ_section_title
;
Structure cristalline d'une forme monoclinique de Te Mo5 O16, oxyde a
valence mixte conducteur bidimensionnel
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 303
_journal_page_last 307
_journal_paper_doi 10.1006/jssc.1996.7256
_journal_volume 129
_journal_year 1997
_chemical_formula_structural 'Te Mo5 O16'
_chemical_formula_sum 'Mo5 O16 Te'
_chemical_name_systematic 'Tellurium molybdenum oxide (1/5/16)'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 90.780(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.0344(9)
_cell_length_b 14.430(1)
_cell_length_c 8.1599(5)
_cell_volume 1181.4
_refine_ls_R_factor_all 0.029
_cod_database_code 1001808
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Te1 Te4+ 4 e 0.01665(4) 0.33590(3) 0.21179(5) 1. 0 d
Mo1 Mo6+ 4 e 0.00043(5) 0.10831(3) 0.24650(6) 1. 0 d
Mo2 Mo6+ 4 e 0.68564(4) 0.25185(3) 0.19312(5) 1. 0 d
Mo3 Mo6+ 4 e 0.31915(4) 0.99863(3) 0.19904(6) 1. 0 d
Mo4 Mo6+ 4 e 0.32907(4) 0.25121(3) 0.27983(5) 1. 0 d
Mo5 Mo6+ 4 e 0.67337(4) 0.00097(3) 0.29918(6) 1. 0 d
O1 O2- 4 e 0.8665(4) 0.0328(3) 0.3043(7) 1. 0 d
O2 O2- 4 e 0.8843(4) 0.2316(3) 0.2329(6) 1. 0 d
O3 O2- 4 e 0.1402(4) 0.0334(3) 0.2858(6) 1. 0 d
O4 O2- 4 e 0.1299(4) 0.2261(3) 0.2295(6) 1. 0 d
O5 O2- 4 e 0.2645(5) 0.8771(3) 0.2597(6) 1. 0 d
O6 O2- 4 e 0.3541(5) 0.1259(3) 0.2376(6) 1. 0 d
O7 O2- 4 e 0.5043(5) 0.2796(3) 0.2353(6) 1. 0 d
O8 O2- 4 e 0.5009(4) -0.0261(3) 0.2149(6) 1. 0 d
O9 O2- 4 e 0.2568(4) 0.3743(3) 0.2310(6) 1. 0 d
O10 O2- 4 e 0.6548(5) 0.1269(3) 0.2445(6) 1. 0 d
O11 O2- 4 e 0.0105(6) 0.1594(4) 0.4902(6) 1. 0 d
O12 O2- 4 e -0.0091(7) 0.1016(4) 0.0399(6) 1. 0 d
O13 O2- 4 e 0.6884(5) 0.2516(4) 0.4857(6) 1. 0 d
O14 O2- 4 e 0.3542(5) -0.0014(4) 0.4979(6) 1. 0 d
O15 O2- 4 e 0.2866(5) .0000(4) -0.0066(6) 1. 0 d
O16 O2- 4 e 0.3257(5) 0.2477(4) -0.0126(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te4+ 4.000
Mo6+ 6.000
O2- -2.000
|
1001809.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001809.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001809
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Chardon, J'
'Raveau, B'
_publ_section_title
;
Mixed valent molybdenotungsten monophosphate Rb2 Mo2 W O5 (P O4)3: an
interconnected tunnel structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 48
_journal_page_last 53
_journal_paper_doi 10.1006/jssc.1997.7273
_journal_volume 130
_journal_year 1997
_chemical_formula_structural 'Rb2 ((Mo1.983 W1.017) O5 (P O4)3)'
_chemical_formula_sum 'Mo1.983 O17 P3 Rb2 W1.017'
_chemical_name_systematic
;
Rubidium molybdenum tungsten oxide phosphate(V) (2/1.98/1.02/5/3)
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 108.99(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.756(2)
_cell_length_b 9.493(1)
_cell_length_c 15.478(3)
_cell_volume 1494.4
_refine_ls_R_factor_all 0.046
_cod_database_code 1001809
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
W1 0.0089(4) 0.0006(4) 0.0025(3) 0.0074(4) -0.0007(4) 0.0044(4)
Mo1 0.0089(4) 0.0006(4) 0.0025(3) 0.0074(4) -0.0007(4) 0.0044(4)
W2 0.0140(5) -0.0021(5) 0.0056(3) 0.0093(5) -0.0016(4) 0.0049(4)
Mo2 0.0140(5) -0.0021(5) 0.0056(3) 0.0093(5) -0.0016(4) 0.0049(4)
W3 0.0113(6) -0.0001(6) 0.0037(4) 0.0079(6) -0.0017(5) 0.0048(5)
Mo3 0.0113(6) -0.0001(6) 0.0037(4) 0.0079(6) -0.0017(5) 0.0048(5)
Rb1 0.034(1) -0.003(1) 0.0052(7) 0.029(1) 0.0008(9) 0.0170(8)
P1 0.013(2) .000(2) 0.003(2) 0.005(2) -0.001(1) 0.005(2)
P2 0.016(2) 0.001(2) 0.006(2) 0.010(2) .000(1) 0.004(2)
P3 0.016(2) -0.001(2) 0.005(2) 0.012(2) 0.001(2) 0.008(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 4 e 0.31228(8) 0.1226(1) 0.06091(5) 0.572(9) 0 d
Mo1 Mo6+ 4 e 0.31228(8) 0.1226(1) 0.06091(5) 0.428(9) 0 d
W2 W6+ 4 e 0.4765(1) 0.2544(1) 0.40162(6) 0.328(8) 0 d
Mo2 Mo6+ 4 e 0.4765(1) 0.2544(1) 0.40162(6) 0.672(8) 0 d
W3 W5+ 4 e 0.8019(1) 0.1197(1) 0.25667(7) 0.117(7) 0 d
Mo3 Mo5+ 4 e 0.8019(1) 0.1197(1) 0.25667(7) 0.883(7) 0 d
Rb1 Rb1+ 4 e 0.1032(2) 0.3691(2) 0.2107(1) 1. 0 d
Rb2 Rb1+ 4 e 0.208(2) 0.097(2) 0.4927(8) 0.25(2) 0 d
Rb3 Rb1+ 4 e 0.1635(7) 0.1363(7) 0.4937(2) 0.75(2) 0 d
P1 P5+ 4 e 0.0779(4) 0.5976(4) 0.6219(3) 1. 0 d
P2 P5+ 4 e 0.4021(4) 0.4034(5) 0.5699(3) 1. 0 d
P3 P5+ 4 e 0.5381(4) 0.3248(5) 0.2007(3) 1. 0 d
O1 O2- 4 e 0.250(1) 0.116(1) 0.1496(7) 1. 0 d
O2 O2- 4 e 0.191(1) 0.217(1) -0.0206(7) 1. 0 d
O3 O2- 4 e 0.232(1) -0.056(1) 0.0005(7) 1. 0 d
O4 O2- 4 e 0.421(1) 0.291(1) 0.1144(7) 1. 0 d
O5 O2- 4 e 0.462(1) -0.006(1) 0.1291(7) 1. 0 d
O6 O2- 4 e 0.437(1) 0.137(1) -0.0242(7) 1. 0 d
O7 O2- 4 e 0.312(1) 0.251(1) 0.3543(7) 1. 0 d
O8 O2- 4 e 0.515(1) 0.081(1) 0.4211(8) 1. 0 d
O9 O2- 4 e 0.464(1) 0.289(1) 0.5270(7) 1. 0 d
O10 O2- 4 e 0.515(1) 0.261(1) 0.2840(7) 1. 0 d
O11 O2- 4 e 0.509(1) 0.471(1) 0.4025(8) 1. 0 d
O12 O2- 4 e 0.743(1) 0.078(1) 0.3418(8) 1. 0 d
O13 O2- 4 e 0.711(1) -0.026(1) 0.1659(7) 1. 0 d
O14 O2- 4 e 0.958(1) -0.015(1) 0.2974(7) 1. 0 d
O15 O2- 4 e 0.665(1) 0.262(1) 0.1921(7) 1. 0 d
O16 O2- 4 e 0.929(1) 0.268(1) 0.3228(7) 1. 0 d
O17 O2- 4 e 0.881(1) 0.172(1) 0.1506(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 6.000
Mo6+ 6.000
W5+ 5.000
Mo5+ 5.000
Rb1+ 1.000
P5+ 5.000
O2- -2.000
|
1001810.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001810.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001810
loop_
_publ_author_name
'Boullay, Ph'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
A new manganite with an original composite tunnel structure: Ba6 Mn24
O48
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 239
_journal_page_last 248
_journal_paper_doi 10.1006/jssc.1997.7412
_journal_volume 132
_journal_year 1997
_chemical_formula_structural 'Ba6.3 (Mn24 O48)'
_chemical_formula_sum 'Ba6.3 Mn24 O48'
_chemical_name_systematic 'Barium manganese oxide (6.3/24/48)'
_space_group_IT_number 87
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 87
_symmetry_space_group_name_Hall '-I 4'
_symmetry_space_group_name_H-M 'I 4/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 18.17299(200)
_cell_length_b 18.17299(200)
_cell_length_c 2.836(1)
_cell_volume 936.6
_refine_ls_R_factor_all 0.114
_cod_database_code 1001810
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,z
y,-x,z
-x,-y,-z
x,y,-z
y,-x,-z
-y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.01(1) 0. 0. 0.01(1) 0. 0.25(2)
Ba2 0.03(1) -0.07(1) 0. 0.03(1) 0. 0.29(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 b 0. 0. 0.5 0.71(3) 0 d
Ba2 Ba2+ 8 h 0.316(2) 0.170(2) 0.5 0.61(1) 0 d
Mn1 Mn3+ 8 h 0.215(1) -0.005(2) 0. 1. 0 d
Mn2 Mn3+ 8 h 0.370(2) -0.006(2) 0.5 1. 0 d
Mn3 Mn3+ 8 h 0.373(2) 0.347(2) 0. 1. 0 d
O1 O2- 8 h 0.313(4) 0.040(5) 0. 1. 0 d
O2 O2- 8 h 0.115(5) 0.934(4) 0. 1. 0 d
O3 O2- 8 h 0.588(6) 0.062(5) 0. 1. 0 d
O4 O2- 8 h 0.193(5) 0.183(5) 0. 1. 0 d
O5 O2- 8 h 0.440(4) 0.244(5) 0. 1. 0 d
O6 O2- 8 h 0.561(5) 0.319(6) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mn3+ 3.475
O2- -2.000
|
1001811.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001811.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001811
loop_
_publ_author_name
'Ledain, S'
'Leclaire, A'
'Borel, M M'
'Raveau, B'
_publ_section_title
;
A sodium molybdenyl monophosphate with an intersecting tunnel
structure: Na3 (Mo O)2 (P O4)3
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 249
_journal_page_last 256
_journal_paper_doi 10.1006/jssc.1997.7416
_journal_volume 132
_journal_year 1997
_chemical_formula_structural 'Na3 (Mo2 P3 O14)'
_chemical_formula_sum 'Mo2 Na3 O14 P3'
_chemical_name_systematic 'Trisodium tecto-dimolybdo(V)triphosphate(V)'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 115.99(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.211(2)
_cell_length_b 8.9093(8)
_cell_length_c 9.362(1)
_cell_volume 1140.4
_refine_ls_R_factor_all 0.036
_cod_database_code 1001811
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Mo1 0.0124(4) -0.0017(5) 0.0041(3) 0.0082(3) -0.0004(6) 0.0089(3)
P1 0.011(1) -0.001(1) 0.0060(9) 0.011(1) -0.001(1) 0.013(1)
P2 0.007(2) 0. 0.005(1) 0.011(2) 0. 0.012(2)
Na1 0.038(5) -0.001(3) 0.016(4) 0.022(4) 0.008(4) 0.053(6)
Na2 0.06(1) -0.018(5) -0.013(9) 0.014(5) 0.009(7) 0.05(1)
Na3 0.07(2) 0.02(1) 0.11(3) 0.04(1) 0.04(2) 0.21(6)
Na4 0.05(2) 0.02(2) 0.03(2) 0.04(2) .00(2) 0.03(2)
O1 0.026(4) -0.005(3) 0.004(4) 0.011(3) -0.002(3) 0.026(4)
O2 0.032(4) 0.005(4) .000(3) 0.010(3) 0.006(4) 0.015(3)
O3 0.021(4) -0.009(3) 0.021(3) 0.019(4) 0.001(3) 0.035(4)
O4 0.041(5) -0.005(3) 0.037(4) 0.022(5) -0.006(4) 0.048(5)
O5 0.023(4) 0.001(3) .000(3) 0.010(3) 0.005(3) 0.010(3)
O6 0.029(4) -0.004(3) 0.010(3) 0.012(3) 0.003(3) 0.009(3)
O7 0.007(3) 0.002(3) -0.004(3) 0.031(4) 0.009(3) 0.035(4)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo5+ 8 f 0.16593(6) 0.0696(1) 0.1178(1) 1. 0 d
P1 P5+ 8 f 0.1715(2) 0.4415(3) 0.0380(3) 1. 0 d
P2 P5+ 4 e 0. -0.0121(4) 0.25 1. 0 d
Na1 Na1+ 8 f 0.4358(5) 0.1627(9) 0.337(1) 0.71(2) 0 d
Na2 Na1+ 8 f -0.0310(9) 0.331(1) 0.267(2) 0.42(1) 0 d
Na3 Na1+ 8 f -0.030(2) 0.308(2) -0.019(7) 0.25(2) 0 d
Na4 Na1+ 8 f 0.200(2) 0.267(4) 0.426(4) 0.14(1) 0 d
O1 O2- 8 f 0.1448(5) 0.8853(7) 0.0846(8) 1. 0 d
O2 O2- 8 f 0.2681(4) 0.0645(8) 0.3419(7) 1. 0 d
O3 O2- 8 f 0.0609(5) 0.0936(8) 0.2013(8) 1. 0 d
O4 O2- 8 f 0.2760(5) 0.1017(8) 0.0630(9) 1. 0 d
O5 O2- 8 f 0.0624(5) 0.1176(6) 0.8857(7) 1. 0 d
O6 O2- 8 f 0.1646(6) 0.3040(6) 0.1323(8) 1. 0 d
O7 O2- 8 f 0.0727(4) 0.5030(8) -0.0679(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 4.980
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1001812.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001812.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001812
loop_
_publ_author_name
'Nguyen, N'
'Groult, D'
'Boullay, P'
'Michel, C'
'Raveau, B'
_publ_section_title
;
New mixed valent ferrites (Tl1.5 Hg0.5) Sr3-x Bax Fe2 O9-d (0<x<2) with
the Tl-2212-type structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 308
_journal_page_last 314
_journal_paper_doi 10.1006/jssc.1997.7464
_journal_volume 132
_journal_year 1997
_chemical_formula_analytical '(Tl1.5 Hg0.5) Sr2 Ba Fe2 O8.75'
_chemical_formula_structural '(Tl1.402 Hg0.467) Sr2 Ba Fe2 O8.75'
_chemical_formula_sum 'Ba Fe2 Hg0.467 O8.75 Sr2 Tl1.402'
_chemical_name_systematic
;
Thallium mercury strontium barium iron oxide (1.4/0.47/2/1/2/8.75)
;
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.8445(1)
_cell_length_b 3.8445(1)
_cell_length_c 30.09799(100)
_cell_volume 444.9
_refine_ls_R_factor_all 0.073
_cod_original_formula_sum 'Ba Fe2 Hg.467 O8.75 Sr2 Tl1.402'
_cod_database_code 1001812
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 4 e 0. 0. 0.2862(1) 0.701(11) 0 d
Hg1 Hg2+ 4 e 0. 0. 0.2862(1) 0.234(4) 0 d
Ba1 Ba2+ 4 e 0. 0. 0.1300(2) 0.30(1) 0 d
Sr1 Sr2+ 4 e 0. 0. 0.1300(2) 0.70(1) 0 d
Ba2 Ba2+ 2 a 0. 0. 0. 0.40(2) 0 d
Sr2 Sr2+ 2 a 0. 0. 0. 0.60(2) 0 d
Fe1 Fe3+ 4 e 0. 0. 0.4360(3) 1. 0 d
O1 O2- 2 b 0. 0. 0.5 1. 0 d
O2 O2- 4 e 0. 0. 0.354(1) 1. 0 d
O3 O2- 16 n 0.11(2) 0. 0.221(2) 0.219(13) 0 d
O4 O2- 8 g 0. 0.5 0.4277(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Hg2+ 2.000
Ba2+ 2.000
Sr2+ 2.000
Fe3+ 3.180
O2- -2.000
|
1001813.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001813.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001813
loop_
_publ_author_name
'Borel, M M'
'Leclaire, A'
'Chardon, J'
'Provost, J'
'Rebbah, H'
'Raveau, B'
_publ_section_title
;
A V(IV) tetraphosphate with a tunnel structure K2 (V O)2 P4 O13
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 41
_journal_page_last 46
_journal_paper_doi 10.1006/jssc.1997.7404
_journal_volume 132
_journal_year 1997
_chemical_formula_structural 'K2 (V2 P4 O15)'
_chemical_formula_sum 'K2 O15 P4 V2'
_chemical_name_systematic
;
Dipotassium tecto-divanado(IV)tetraphosphate(V)
;
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 22.181(2)
_cell_length_b 11.564(1)
_cell_length_c 9.548(1)
_cell_volume 2449.1
_refine_ls_R_factor_all 0.043
_cod_database_code 1001813
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
V1 V4+ 8 c 0.0304(1) 0.1198(2) 0.2578(2) 1. 0 d
V2 V4+ 8 c 0.22498(9) -0.0687(2) -0.0163(2) 1. 0 d
P1 P5+ 8 c 0.0299(1) 0.3814(3) 0.1254(3) 1. 0 d
P2 P5+ 8 c 0.1131(1) 0.5596(2) 0.2191(3) 1. 0 d
P3 P5+ 8 c 0.3086(1) 0.1510(2) -0.0201(3) 1. 0 d
P4 P5+ 8 c 0.1675(1) 0.0270(2) 0.2708(3) 1. 0 d
K1 K1+ 8 c -0.0619(1) 0.1544(2) -0.0661(3) 1. 0 d
K2 K1+ 8 c 0.1351(1) 0.1998(2) -0.0365(3) 1. 0 d
O1 O2- 8 c 0.0361(4) 0.0856(6) 0.0959(7) 1. 0 d
O2 O2- 8 c 0.0204(3) -0.0394(6) 0.3326(7) 1. 0 d
O3 O2- 8 c 0.1190(3) 0.1151(6) 0.2973(7) 1. 0 d
O4 O2- 8 c 0.0416(3) 0.2917(6) 0.2393(8) 1. 0 d
O5 O2- 8 c -0.0608(3) 0.1418(5) 0.2559(8) 1. 0 d
O6 O2- 8 c 0.0239(3) 0.1714(5) 0.4821(7) 1. 0 d
O7 O2- 8 c 0.2759(3) 0.8834(7) 0.0824(7) 1. 0 d
O8 O2- 8 c 0.2712(3) -0.0729(6) 0.8050(7) 1. 0 d
O9 O2- 8 c 0.1626(3) -0.0253(6) 0.1262(8) 1. 0 d
O10 O2- 8 c 0.1839(3) 0.7760(6) -0.0516(8) 1. 0 d
O11 O2- 8 c 0.2459(3) 0.1038(5) -0.0141(7) 1. 0 d
O12 O2- 8 c 0.1446(3) -0.0163(6) 0.8443(7) 1. 0 d
O13 O2- 8 c 0.0915(3) 0.4573(6) 0.1211(8) 1. 0 d
O14 O2- 8 c 0.3410(3) 0.1299(7) 0.1257(8) 1. 0 d
O15 O2- 8 c 0.3470(3) 0.0796(6) 0.8751(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V4+ 4.000
P5+ 5.000
K1+ 1.000
O2- -2.000
|
1001814.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001814.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001814
loop_
_publ_author_name
'Hervieu, M'
'Michel, C'
'Pelloquin, D'
'Maignan, A'
'Raveau, B'
_publ_section_title
;
A bismuth manganite with the "2212" structure: Bi2-x Pbx Sr1.5 Ca1.5
Mn2 O9-d
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 420
_journal_page_last 431
_journal_paper_doi 10.1006/jssc.1997.7484
_journal_volume 132
_journal_year 1997
_chemical_formula_structural '(Bi1.5 Pb0.5) (Sr1.53 Ca1.47) (Mn2 O9)'
_chemical_formula_sum 'Bi1.5 Ca1.47 Mn2 O9 Pb0.5 Sr1.53'
_chemical_name_systematic
;
Bismuth lead strontium calcium manganese oxide (1.5/0.5/1.53/1.47/2/9)
;
_space_group_IT_number 67
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 67
_symmetry_space_group_name_Hall '-A 2b 2b'
_symmetry_space_group_name_H-M 'A b m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3594(1)
_cell_length_b 5.3443(1)
_cell_length_c 30.976(4)
_cell_volume 887.2
_refine_ls_R_factor_all 0.12
_cod_original_formula_sum 'Bi1.5 Ca1.47 Mn2 O9 Pb.5 Sr1.53'
_cod_database_code 1001814
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,1/2-y,z
x,1/2-y,-z
-x,-y,-z
x,-y,z
x,1/2+y,-z
-x,1/2+y,z
x,1/2+y,1/2+z
-x,1/2+y,1/2-z
-x,-y,1/2+z
x,-y,1/2-z
-x,1/2-y,1/2-z
x,1/2-y,1/2+z
x,y,1/2-z
-x,y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 8 m 0.761(1) 0. 0.0493(1) 0.75 0 d
Pb1 Pb2+ 8 m 0.761(1) 0. 0.0493(1) 0.25 0 d
Sr1 Sr2+ 8 m 0.75 0.5 0.1296(4) 0.35 0 d
Ca1 Ca2+ 8 m 0.75 0.5 0.1296(4) 0.65 0 d
Sr2 Sr2+ 4 e 0.75 0.5 0.25 0.83 0 d
Ca2 Ca2+ 4 e 0.75 0.5 0.25 0.17 0 d
Mn1 Mn3+ 8 m 0.761(5) 0. 0.1873(4) 1. 0 d
O1 O2- 8 m 0.871(8) 0.5 0.0493(1) 1. 0 d
O2 O2- 8 m 0.75 0. 0.119(1) 1. 0 d
O3 O2- 8 k 0.5 0.25 0.1803(8) 1. 0 d
O4 O2- 8 j 0. 0.25 0.1803(8) 1. 0 d
O5 O2- 4 g 0.75 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Pb2+ 2.000
Sr2+ 2.000
Ca2+ 2.000
Mn3+ 3.250
O2- -2.000
|
1001815.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001815.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001815
loop_
_publ_author_name
'Ledain, S'
'Leclaire, A'
'Borel, M M'
'Provost, J'
'Raveau, B'
_publ_section_title
;
A mixed valent molybdenum monophosphate with a bidimensional connection
of Mo O6 octahedra : Li3 Mo3 O5 (P O4)3
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 391
_journal_page_last 399
_journal_paper_doi 10.1006/jssc.1997.7482
_journal_volume 133
_journal_year 1997
_chemical_formula_structural 'Li3 (Mo3 O5 (P O4)3)'
_chemical_formula_sum 'Li3 Mo3 O17 P3'
_chemical_name_systematic
;
Trilithium tecto-pentaoxotris(phosphato(V))trimolybdate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 90.26(1)
_cell_angle_beta 96.87(1)
_cell_angle_gamma 89.67(1)
_cell_formula_units_Z 4
_cell_length_a 11.946(2)
_cell_length_b 12.716(2)
_cell_length_c 8.274(1)
_cell_volume 1247.8
_refine_ls_R_factor_all 0.036
_cod_database_code 1001815
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo5+ 2 i 0.01512(6) 0.11443(6) 0.2432(1) 1. 0 d
Mo2 Mo5+ 2 i 0.98654(6) 0.61433(6) 0.2598(1) 1. 0 d
Mo3 Mo5+ 2 i 0.47862(7) 0.61937(6) 0.1838(1) 1. 0 d
Mo4 Mo6+ 2 i 0.60568(6) 0.87233(5) 0.1510(1) 1. 0 d
Mo5 Mo6+ 2 i 0.39953(6) 0.37028(5) 0.34479(9) 1. 0 d
Mo6 Mo5+ 2 i 0.52314(7) 0.11880(6) 0.3206(1) 1. 0 d
P1 P5+ 2 i 0.7322(2) 0.4038(2) 0.5956(3) 1. 0 d
P2 P5+ 2 i -0.0546(2) 0.3621(2) 0.1420(3) 1. 0 d
P3 P5+ 2 i 0.0546(2) 0.8614(2) 0.3582(3) 1. 0 d
P4 P5+ 2 i 0.2716(2) 0.1558(2) 0.4417(3) 1. 0 d
P5 P5+ 2 i 0.2725(2) 0.3515(2) -0.0582(3) 1. 0 d
P6 P5+ 2 i 0.7357(2) 0.0940(2) 0.1005(3) 1. 0 d
O1 O2- 2 i 0.0742(6) 0.0924(6) 0.074(1) 1. 0 d
O2 O2- 2 i -0.0649(6) 0.1536(5) 0.4557(9) 1. 0 d
O3 O2- 2 i 0.8568(6) 0.1346(5) 0.1374(9) 1. 0 d
O4 O2- 2 i 0.1586(6) 0.1050(5) 0.3959(9) 1. 0 d
O5 O2- 2 i 0.0250(5) 0.2747(5) 0.2306(8) 1. 0 d
O6 O2- 2 i -0.0144(5) -0.0365(5) 0.3029(8) 1. 0 d
O7 O2- 2 i -0.0737(6) 0.5935(5) 0.4302(9) 1. 0 d
O8 O2- 2 i 0.0660(6) 0.6535(5) 0.0438(9) 1. 0 d
O9 O2- 2 i 0.0173(6) 0.4632(5) 0.1981(9) 1. 0 d
O10 O2- 2 i 0.1447(6) 0.6314(5) 0.3650(9) 1. 0 d
O11 O2- 2 i -0.0255(6) 0.7748(5) 0.2707(9) 1. 0 d
O12 O2- 2 i 0.8452(6) 0.6050(5) 0.1058(9) 1. 0 d
O13 O2- 2 i 0.4232(6) 0.6050(6) -0.011(1) 1. 0 d
O14 O2- 2 i 0.5459(6) 0.6367(5) 0.4559(9) 1. 0 d
O15 O2- 2 i 0.3295(5) 0.6463(5) 0.2668(8) 1. 0 d
O16 O2- 2 i 0.6456(6) 0.5912(5) 0.1635(8) 1. 0 d
O17 O2- 2 i 0.4786(6) 0.4788(5) 0.2753(8) 1. 0 d
O18 O2- 2 i 0.5173(6) 0.7611(5) 0.1917(9) 1. 0 d
O19 O2- 2 i 0.5498(6) 0.8937(5) -0.046(1) 1. 0 d
O20 O2- 2 i 0.6986(6) 0.8450(5) 0.3775(9) 1. 0 d
O21 O2- 2 i 0.5387(6) 0.9764(5) 0.2628(9) 1. 0 d
O22 O2- 2 i 0.7375(6) 0.9742(5) 0.1279(9) 1. 0 d
O23 O2- 2 i 0.7271(5) 0.7675(5) 0.0873(8) 1. 0 d
O24 O2- 2 i 0.3049(7) 0.3778(6) 0.116(1) 1. 0 d
O25 O2- 2 i 0.2686(6) 0.2707(5) 0.3784(9) 1. 0 d
O26 O2- 2 i 0.4751(5) 0.2615(5) 0.2708(8) 1. 0 d
O27 O2- 2 i 0.2739(6) 0.4752(5) 0.3916(9) 1. 0 d
O28 O2- 2 i 0.5806(6) 0.1251(6) 0.516(1) 1. 0 d
O29 O2- 2 i 0.3589(5) 0.0893(5) 0.3565(8) 1. 0 d
O30 O2- 2 i 0.6692(5) 0.1488(5) 0.2291(8) 1. 0 d
O31 O2- 2 i 0.6862(6) 0.3640(5) 0.4304(9) 1. 0 d
O32 O2- 2 i 0.8320(6) 0.3620(5) 0.200(1) 1. 0 d
O33 O2- 2 i 0.1680(6) 0.8599(6) 0.298(1) 1. 0 d
O34 O2- 2 i 0.6899(6) 0.1249(5) -0.0699(9) 1. 0 d
Li1 Li1+ 2 i 0.142(2) 0.377(2) 0.343(3) 1. 0 d
Li2 Li1+ 2 i 0.860(2) 0.872(1) 0.155(4) 1. 0 d
Li3 Li1+ 2 i 0.795(2) 0.254(2) 0.355(3) 1. 0 d
Li4 Li1+ 2 i 0.692(2) 0.434(2) 0.229(3) 1. 0 d
Li5 Li1+ 2 i 0.303(2) -0.065(2) 0.278(3) 1. 0 d
Li6 Li1+ 2 i 0.206(2) 0.754(2) 0.145(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
Mo6+ 6.000
P5+ 5.000
O2- -2.000
Li1+ 1.000
|
1001816.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/18/1001816.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001816
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Synthese et identification de deux oxydes doubles de tantale et d'etain.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2340
_journal_page_last 2342
_journal_volume 240
_journal_year 1955
_chemical_compound_source synthetic
_chemical_formula_structural 'Pb2 Sb2 O7'
_chemical_formula_sum 'O7 Pb2 Sb2'
_chemical_name_mineral Bindheimite
_chemical_name_systematic 'Lead diantimonate'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.4
_cell_length_b 10.4
_cell_length_c 10.4
_cell_volume 1124.9
_database_code_amcsd 0012250
_exptl_crystal_density_diffrn 9.092
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1001816
loop_
_space_group_symop_operation_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sb1 Sb5+ 16 c 0.125 0.125 0.125 1. 0 d
Pb1 Pb2+ 16 d 0.625 0.625 0.625 1. 0 d
O1 O2- 8 b 0.5 0.5 0.5 1. 0 d
O2 O2- 48 f 0.20(1) 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb5+ 5.000
Pb2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012250
|
1001817.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001817.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001817
loop_
_publ_author_name
'Groult, D'
'Michel, C'
'Raveau, B'
_publ_section_title
;
Sur de nouveaux pyrochlores lacunaires d'ions bivalents synthetises par
echanges d'ions
;
_journal_coden_ASTM JINCAO
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first 2203
_journal_page_last 2205
_journal_paper_doi 10.1016/0022-1902(75)80857-8
_journal_volume 37
_journal_year 1975
_chemical_compound_source synthetic
_chemical_formula_structural 'Ba0.5 H Nb2 O6 H2 O'
_chemical_formula_sum 'Ba0.5 H3 Nb2 O7'
_chemical_name_mineral Bariopyrochlore
_chemical_name_systematic
;
Barium hydrogen niobium oxide hydrate (0.5/1/2/6/1)
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.607(5)
_cell_length_b 10.607(5)
_cell_length_c 10.607(5)
_cell_volume 1193.4
_exptl_crystal_density_meas 4.1
_refine_ls_R_factor_all 0.076
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'H3 Ba.5 Nb2 O7'
_cod_database_code 1001817
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 16 c 0. 0. 0. 1. 0 d
Ba1 Ba2+ 16 d 0.5 0.5 0.5 0.25 0 d
O1 O2- 8 b 0.375 0.375 0.375 1. 3 d
O2 O2- 48 f 0.307(1) 0.125 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Ba2+ 2.000
O2- -2.000
H1+ 1.000
|
1001818.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001818.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001818
loop_
_publ_author_name
'Robert, J L'
'Gasperin, M'
_publ_section_title
;
Crystal Structure Refinement of Hendricksite, a Zn- and Mn-rich
Trioctahedral Potassium Mica: a Contribution to the Crystal Chemistry
of Zinc-Bearing Minerals
;
_journal_coden_ASTM TTMMDZ
_journal_name_full
;
TMPM. Tschermaks Mineralogische und Petrographische Mitteilungen (1979-)
;
_journal_page_first 1
_journal_page_last 14
_journal_paper_doi 10.1007/BF01082453
_journal_volume 34
_journal_year 1985
_chemical_compound_source 'from Franklin Furnace, New Jersey, USA'
_chemical_formula_structural
;(K.89 Na.10 Ba.04) (Mg1.57 Zn.54 Mn.40 Fe.25 Al.07 Ti.07 Cr.01) (Si2.92
Al1.08) O10 (O H)2
;
_chemical_formula_sum
;Al1.15 Ba0.04 Cr0.01 Fe0.25 H2 K0.89 Mg1.57 Mn0.4 Na0.1 O12 Si2.92 Ti0.07
Zn0.54
;
_chemical_name_mineral 'Hendricksite 1M'
_chemical_name_systematic
;
Potassium sodium barium magnesium zinc manganese iron aluminium
titanium chromium silicon oxide hydroxide *
;
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 100.07(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.340(2)
_cell_length_b 9.524(2)
_cell_length_c 10.235(3)
_cell_volume 512.5
_exptl_crystal_density_meas 3.4
_refine_ls_R_factor_all 0.072
_cod_original_formula_sum
;
H2 Al1.15 Ba.04 Cr.01 Fe.25 K.89 Mg1.57 Mn.4 Na.1 O12 Si2.92 Ti.07 Zn.54
;
_cod_database_code 1001818
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
K1 2.36(17) 0. 0.64(15) 2.53(17) 0. 2.44(20)
Na1 2.36(17) 0. 0.64(15) 2.53(17) 0. 2.44(20)
Mg1 0.07(11) 0. 0.15(11) 0.31(10) 0. 0.61(12)
Zn1 0.07(11) 0. 0.15(11) 0.31(10) 0. 0.61(12)
Mn1 0.07(11) 0. 0.15(11) 0.31(10) 0. 0.61(12)
Fe1 0.07(11) 0. 0.15(11) 0.31(10) 0. 0.61(12)
Ti1 0.07(11) 0. 0.15(11) 0.31(10) 0. 0.61(12)
Al1 0.07(11) 0. 0.15(11) 0.31(10) 0. 0.61(12)
Cr1 0.07(11) 0. 0.15(11) 0.31(10) 0. 0.61(12)
Mg2 0.08(7) 0. 0.08(6) 0.24(7) 0. 0.65(8)
Zn2 0.08(7) 0. 0.08(6) 0.24(7) 0. 0.65(8)
Mn2 0.08(7) 0. 0.08(6) 0.24(7) 0. 0.65(8)
Fe2 0.08(7) 0. 0.08(6) 0.24(7) 0. 0.65(8)
Ti2 0.08(7) 0. 0.08(6) 0.24(7) 0. 0.65(8)
Al2 0.08(7) 0. 0.08(6) 0.24(7) 0. 0.65(8)
Cr2 0.08(7) 0. 0.08(6) 0.24(7) 0. 0.65(8)
Si1 0.46(7) -0.10(8) 0.23(6) 0.62(7) .00(7) 0.77(8)
Al3 0.46(7) -0.10(8) 0.23(6) 0.62(7) .00(7) 0.77(8)
O1 1.48(23) -0.37(21) 0.66(19) 2.36(27) -0.26(22) 1.18(24)
O2 2.19(37) 0. 0.23(32) 1.71(30) 0. 1.22(41)
O3 0.49(17) -0.21(18) .0(2) 0.75(21) -0.07(19) 0.77(20)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 2 a 0. 0. 0. 0.89 0 d
Na1 Na1+ 2 a 0. 0. 0. 0.1 0 d
Ba1 Ba2+ 2 ? -1. -1. -1. 0.04 0 dum
Mg1 Mg2+ 2 d 0. 0.5 0.5 0.524 0 d
Zn1 Zn2+ 2 d 0. 0.5 0.5 0.18 0 d
Mn1 Mn2+ 2 d 0. 0.5 0.5 0.1334 0 d
Fe1 Fe2+ 2 d 0. 0.5 0.5 0.084 0 d
Ti1 Ti4+ 2 d 0. 0.5 0.5 0.024 0 d
Al1 Al3+ 2 d 0. 0.5 0.5 0.0192 0 d
Cr1 Cr3+ 2 d 0. 0.5 0.5 0.002 0 d
Mg2 Mg2+ 4 h 0. 0.8317(2) 0.5 0.524 0 d
Zn2 Zn2+ 4 h 0. 0.8317(2) 0.5 0.18 0 d
Mn2 Mn2+ 4 h 0. 0.8317(2) 0.5 0.1334 0 d
Fe2 Fe2+ 4 h 0. 0.8317(2) 0.5 0.084 0 d
Ti2 Ti4+ 4 h 0. 0.8317(2) 0.5 0.024 0 d
Al2 Al3+ 4 h 0. 0.8317(2) 0.5 0.0192 0 d
Cr2 Cr3+ 4 h 0. 0.8317(2) 0.5 0.002 0 d
Si1 Si4+ 8 j 0.5750(4) 0.1668(2) 0.2252(2) 0.73 0 d
Al3 Al3+ 8 j 0.5750(4) 0.1668(2) 0.2252(2) 0.27 0 d
O1 O2- 8 j 0.8242(10) 0.2331(7) 0.1674(6) 1. 0 d
O2 O2- 4 i 0.5211(17) 0. 0.1671(9) 1. 0 d
O3 O2- 8 j 0.6313(9) 0.1663(6) 0.3898(5) 1. 0 d
O4 O2- 4 i 0.1297(13) 0. 0.3949(8) 1. 1 d
H1 H1+ 4 ? -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Na1+ 1.000
Ba2+ 2.000
Mg2+ 2.000
Zn2+ 2.000
Mn2+ 2.000
Fe2+ 2.000
Ti4+ 4.000
Al3+ 3.000
Cr3+ 3.000
Si4+ 4.000
O2- -2.000
H1+ 1.000
|
1001819.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 00:57:34 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200133 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/18/1001819.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001819
loop_
_publ_author_name
'Kn\'i\<zek, K.'
'Malo, S.'
'Michel, C.'
'Hervieu, M.'
'Maignan, A.'
'Raveau, B.'
_publ_section_title
;
The 1201 superconductors Hg~1-y~(VO~4~)y(Ba, Sr)~2~CuO~4-2y+\d~:
evidence for VO~4~ tetrahedra
;
_journal_coden_ASTM PHYCE6
_journal_issue 1-2
_journal_name_full
;
Physica C: Superconductivity and Its Applications (Amsterdam, Netherlands)
;
_journal_page_first 119
_journal_page_last 132
_journal_paper_doi 10.1016/S0921-4534(97)00020-8
_journal_volume 277
_journal_year 1997
_chemical_formula_structural 'Hg0.67 (V O4)0.33 Ba Sr Cu O3.34'
_chemical_formula_sum 'Ba Cu Hg0.67 O4.66 Sr V0.33'
_chemical_name_systematic
;
Mercury tetraoxovanadium barium strontium copper oxide
(0.67/0.3/1/1/1/3.34)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8523(5)
_cell_length_b 3.8523(5)
_cell_length_c 9.077(1)
_cell_volume 134.7
_refine_ls_R_factor_all 0.044
_cod_original_formula_sum 'Ba Cu Hg.67 O4.66 Sr V.33'
_cod_database_code 1001819
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Hg1 0.0201(5) 0. 0. 0.0201(5) 0. 0.0086(6)
Ba1 0.0084(3) 0. 0. 0.0084(3) 0. 0.0161(7)
Sr1 0.0084(3) 0. 0. 0.0084(3) 0. 0.0161(7)
Cu1 0.0053(6) 0. 0. 0.0053(6) 0. 0.012(1)
O1 0.005(4) 0. 0. 0.012(4) 0. 0.015(4)
O2 0.033(7) 0. 0. 0.033(7) 0. 0.056(14)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 1 a 0. 0. 0. 0.67(1) 0 d
V1 V5+ 4 l 0.100(8) 0. 0. 0.083(1) 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2932(1) 0.5 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.2932(1) 0.5 0 d
Cu1 Cu2+ 1 b 0. 0. 0.5 1. 0 d
O1 O2- 2 e 0.5 0. 0.5 1. 0 d
O2 O2- 2 g 0. 0. 0.216(3) 1. 0 d
O3 O2- 4 j 0.364(5) 0.364(5) 0. 0.165 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
V5+ 5.000
Ba2+ 2.000
Sr2+ 2.000
Cu2+ 2.330
O2- -2.000
|
1001820.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-02 14:31:52 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200124 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/18/1001820.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001820
loop_
_publ_author_name
'Maignan, A.'
'Michel, C.'
'Hervieu, M.'
'Raveau, B.'
_publ_section_title
;
A monoclinic manganite, La~0.9~MnO~3-\d~, with colossal
magnetoresistance properties near room temperature
;
_journal_coden_ASTM SSCOA4
_journal_issue 4
_journal_name_full 'Solid State Communications'
_journal_page_first 277
_journal_page_last 281
_journal_paper_doi 10.1016/S0038-1098(96)00533-9
_journal_volume 101
_journal_year 1997
_chemical_formula_structural 'La0.9125 (Mn O3)'
_chemical_formula_sum 'La0.9125 Mn O3'
_chemical_name_systematic 'Lanthanum manganese oxide (.91/1/3)'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-I 2ya'
_symmetry_space_group_name_H-M 'I 1 2/a 1'
_cell_angle_alpha 90
_cell_angle_beta 90.78
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.790(1)
_cell_length_b 5.526(1)
_cell_length_c 5.479(1)
_cell_volume 235.8
_refine_ls_R_factor_all 0.072
_cod_original_formula_sum 'La.9125 Mn O3'
_cod_database_code 1001820
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,-z
-x,-y,-z
1/2+x,-y,z
1/2+x,1/2+y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 e 0.25 0.502(1) 0. 0.9125(3) 0 d
Mn1 Mn3+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 4 e 0.25 0. 0. 1. 0 d
O2 O2- 8 f 0. 0.205(2) 0.294(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Mn3+ 3.262
O2- -2.000
|
1001821.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001821.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001821
loop_
_publ_author_name
'Roussel, P'
'Mather, G'
'Domenges, B'
'Groult, D'
'Labbe, P'
_publ_section_title
;
Structural investigation of P4 W24 O80: A new monophosphate tungsten
bronze
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 365
_journal_page_last 375
_journal_volume 54
_journal_year 1998
_chemical_formula_structural 'P4 W24 O80'
_chemical_formula_sum 'O80 P4 W24'
_chemical_name_systematic 'Phosphorus tungsten oxide (4/24/80)'
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 5.312(1)
_cell_length_b 6.5557(8)
_cell_length_c 42.196(8)
_cell_volume 1469.4
_refine_ls_R_factor_all 0.0284
_cod_database_code 1001821
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
W1 0.0084(4) 0.0055(8) -0.0043(1) 0.0081(2) -0.00256(3) 0.005773(5)
W2 0.0092(5) 0.0045(9) -0.0056(1) 0.0075(2) -0.00156(3) 0.007036(5)
W3 0.0110(5) -0.002(1) 0.0042(2) 0.0099(2) -0.00233(2) 0.008389(5)
W4 0.0051(5) 0.0011(6) -0.00503(9) 0.0115(2) -0.00196(3) 0.008840(5)
W5 0.0099(7) -0.0026(6) 0.00597(9) 0.0088(2) -0.00101(3) 0.007397(6)
W6 0.0093(6) -0.0027(7) 0.0019(1) 0.0066(2) -0.00130(3) 0.006494(5)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 4 a 0.2431(7) 0.4272(2) 0.69885(3) 1. 0 d
W2 W6+ 4 a 0.251(1) 0.0996(2) 0.62523(3) 1. 0 d
W3 W6+ 4 a 0.2526(8) 0.7578(2) 0.55324(3) 1. 0 d
W4 W6+ 4 a 0.2622(6) 0.4137(3) 0.48215(3) 1. 0 d
W5 W6+ 4 a 0.7626(7) 0.4299(2) 0.58941(3) 1. 0 d
W6 W6+ 4 a 0.7592(6) 0.7693(2) 0.66258(3) 1. 0 d
P1 P5+ 4 a 0.762(3) 0.1144(8) 0.7243(1) 1. 0 d
O1 O2- 4 a 0.73(1) 0.058(3) 0.7590(5) 1. 0 d
O2 O2- 4 a 0.547(7) 0.263(5) 0.7170(8) 1. 0 d
O3 O2- 4 a 0.025(5) 0.211(4) 0.7193(7) 1. 0 d
O4 O2- 4 a -0.022(5) 0.566(4) 0.6888(6) 1. 0 d
O5 O2- 4 a 0.477(5) 0.609(4) 0.6837(6) 1. 0 d
O6 O2- 4 a 0.26(1) 0.258(3) 0.6649(5) 1. 0 d
O7 O2- 4 a 0.537(6) 0.946(4) 0.6466(7) 1. 0 d
O8 O2- 4 a 0.038(6) 0.902(5) 0.6487(7) 1. 0 d
O9 O2- 4 a 0.469(6) 0.269(4) 0.6064(6) 1. 0 d
O10 O2- 4 a -0.036(5) 0.244(3) 0.6166(5) 1. 0 d
O11 O2- 4 a 0.269(8) -0.066(3) 0.5920(4) 1. 0 d
O12 O2- 4 a 0.547(6) 0.626(4) 0.5735(7) 1. 0 d
O13 O2- 4 a 0.043(6) 0.564(4) 0.5744(6) 1. 0 d
O14 O2- 4 a 0.475(6) 0.935(4) 0.5321(5) 1. 0 d
O15 O2- 4 a -0.037(5) 0.898(4) 0.5412(5) 1. 0 d
O16 O2- 4 a 0.233(6) 0.591(3) 0.5181(4) 1. 0 d
O17 O2- 4 a 0.542(5) 0.281(3) 0.4988(6) 1. 0 d
O18 O2- 4 a 0.772(7) 0.256(4) 0.5556(6) 1. 0 d
O19 O2- 4 a 0.778(7) 0.582(4) 0.6302(5) 1. 0 d
O20 O2- 4 a 0.726(7) -0.086(3) 0.7044(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 5.833
P5+ 5.000
O2- -2.000
|
1001822.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001822.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001822
loop_
_publ_author_name
'Pelloquin, D'
'Hervieu, M'
'Michel, C'
'Nguyen, N'
'Raveau, B'
_publ_section_title
;
A new manganese oxyborate, Sr4 Mn3 (B1-x Mnx) O10, closely related to
the perovskite structure type
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 395
_journal_page_last 408
_journal_paper_doi 10.1006/jssc.1997.7612
_journal_volume 134
_journal_year 1997
_chemical_formula_structural 'Sr4 Mn3 (B0.8 Mn0.2) O10'
_chemical_formula_sum 'B0.8 Mn3.2 O10 Sr4'
_chemical_name_systematic
;
Strontium manganese(III) boron oxide (4/3.2/0.8/10)
;
_space_group_IT_number 38
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 38
_symmetry_space_group_name_Hall 'A 2 -2'
_symmetry_space_group_name_H-M 'A m m 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.7865(1)
_cell_length_b 15.8540(4)
_cell_length_c 7.6540(2)
_cell_volume 459.5
_refine_ls_R_factor_all 0.065
_cod_original_formula_sum 'B.8 Mn3.2 O10 Sr4'
_cod_database_code 1001822
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
x,1/2+y,1/2+z
-x,1/2-y,1/2+z
-x,1/2+y,1/2+z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn3+ 2 a 0. 0. 0.0078(36) 1. 0 d
Mn2 Mn3+ 4 d 0. 0.25 0. 1. 0 d
B1 B3+ 2 a 0. 0. 0.5 0.8 0 d
Mn3 Mn3+ 2 a 0. 0. 0.5 0.2 0 d
Sr1 Sr2+ 4 e 0.5 0.3665(3) 0.2538(22) 1. 0 d
Sr2 Sr2+ 4 e 0.5 0.1263(3) 0.2284(24) 1. 0 d
O1 O2- 2 b 0.5 0. 0. 1. 0 d
O2 O2- 4 d 0. 0.1211(16) 0. 1. 0 d
O3 O2- 4 e 0.5 0.2669(15) 0. 1. 0 d
O4 O2- 4 d 0. 0.25 0.25 1. 0 d
O5 O2- 2 a 0. 0. 0.3159(47) 1. 0 d
O6 O2- 4 d 0. 0.4243(15) -0.0882(32) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn3+ 3.000
B3+ 3.000
Sr2+ 2.000
O2- -2.000
|
1001823.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001823.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001823
loop_
_publ_author_name
'Ouchetto, K'
'Archaimbault, F'
'Choisnet, J'
'Et-Tabirou, M'
_publ_section_title
;
New ordered and distorted perovskites: the mixed platinates Ln2 M Pt O6
(Ln = La, Pr, Nd, Sm, Eu, Gd; M = Mg, Co, Ni, Zn)
;
_journal_coden_ASTM MCHPDR
_journal_name_full 'Materials Chemistry and Physics'
_journal_page_first 117
_journal_page_last 124
_journal_paper_doi 10.1016/S0254-0584(97)80279-9
_journal_volume 51
_journal_year 1997
_chemical_formula_structural 'La2 Mg (Pt O6)'
_chemical_formula_sum 'La2 Mg O6 Pt'
_chemical_name_systematic 'Dilanthanum magnesium platinate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 90.(0)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.5919(2)
_cell_length_b 5.6277(2)
_cell_length_c 7.9140(3)
_cell_volume 249.0
_refine_ls_R_factor_all 0.048
_cod_database_code 1001823
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 e 0.5062(9) 0.5396(1) 0.2493(2) 1. 0 d
Mg1 Mg2+ 2 d 0.5 0. 0. 0.9975(5) 0 d
Pt1 Pt4+ 2 d 0.5 0. 0. 0.0025(5) 0 d
Mg2 Mg2+ 2 c 0. 0.5 0. 0.0025(5) 0 d
Pt2 Pt4+ 2 c 0. 0.5 0. 0.9975(5) 0 d
O1 O2- 4 e 0.197(2) 0.211(2) 0.937(6) 1. 0 d
O2 O2- 4 e 0.286(3) 0.701(2) 0.938(6) 1. 0 d
O3 O2- 4 e 0.398(3) 0.981(2) 0.257(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Mg2+ 2.000
Pt4+ 4.000
O2- -2.000
|
1001824.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001824.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001824
loop_
_publ_author_name
'Ouchetto, K'
'Archaimbault, F'
'Choisnet, J'
'Et-Tabirou, M'
_publ_section_title
;
New ordered and distorted perovskites: the mixed platinates Ln2 M Pt O6
(Ln = La, Pr, Nd, Sm, Eu, Gd; M = Mg, Co, Ni, Zn)
;
_journal_coden_ASTM MCHPDR
_journal_name_full 'Materials Chemistry and Physics'
_journal_page_first 117
_journal_page_last 124
_journal_paper_doi 10.1016/S0254-0584(97)80279-9
_journal_volume 51
_journal_year 1997
_chemical_formula_structural 'La2 Ni (Pt O6)'
_chemical_formula_sum 'La2 Ni O6 Pt'
_chemical_name_systematic 'Dilanthanum nickel platinate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 90.(0)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.5741(1)
_cell_length_b 5.6304(1)
_cell_length_c 7.8973(2)
_cell_volume 247.9
_refine_ls_R_factor_all 0.046
_cod_database_code 1001824
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 e 0.501(2) 0.5461(2) 0.2494(4) 1. 0 d
Ni1 Ni2+ 2 d 0.5 0. 0. 0.983(2) 0 d
Pt1 Pt4+ 2 d 0.5 0. 0. 0.017(2) 0 d
Ni2 Ni2+ 2 c 0. 0.5 0. 0.017(2) 0 d
Pt2 Pt4+ 2 c 0. 0.5 0. 0.983(2) 0 d
O1 O2- 4 e 0.209(3) 0.219(3) 0.939(7) 1. 0 d
O2 O2- 4 e 0.285(3) 0.706(3) 0.944(7) 1. 0 d
O3 O2- 4 e 0.398(3) 0.980(2) 0.254(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ni2+ 2.000
Pt4+ 4.000
O2- -2.000
|
1001825.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001825.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001825
loop_
_publ_author_name
'Ouchetto, K'
'Archaimbault, F'
'Choisnet, J'
'Et-Tabirou, M'
_publ_section_title
;
New ordered and distorted perovskites: the mixed platinates Ln2 M Pt O6
(Ln = La, Pr, Nd, Sm, Eu, Gd; M = Mg, Co, Ni, Zn)
;
_journal_coden_ASTM MCHPDR
_journal_name_full 'Materials Chemistry and Physics'
_journal_page_first 117
_journal_page_last 124
_journal_paper_doi 10.1016/S0254-0584(97)80279-9
_journal_volume 51
_journal_year 1997
_chemical_formula_structural 'La2 Zn (Pt O6)'
_chemical_formula_sum 'La2 O6 Pt Zn'
_chemical_name_systematic 'Dilanthanum zinc platinate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 90.(0)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.5944(1)
_cell_length_b 5.6879(1)
_cell_length_c 7.9351(1)
_cell_volume 252.5
_refine_ls_R_factor_all 0.052
_cod_database_code 1001825
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 e 0.5130(5) 0.5487(2) 0.2494(2) 1. 0 d
Zn1 Zn2+ 2 d 0.5 0. 0. 0.999(2) 0 d
Pt1 Pt4+ 2 d 0.5 0. 0. 0.001(2) 0 d
Zn2 Zn2+ 2 c 0. 0.5 0. 0.001(2) 0 d
Pt2 Pt4+ 2 c 0. 0.5 0. 0.999(2) 0 d
O1 O2- 4 e 0.208(2) 0.226(2) 0.932(5) 1. 0 d
O2 O2- 4 e 0.278(2) 0.706(2) 0.934(5) 1. 0 d
O3 O2- 4 e 0.387(2) 0.980(2) 0.258(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Zn2+ 2.000
Pt4+ 4.000
O2- -2.000
|
1001826.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001826.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001826
loop_
_publ_author_name
'Ouchetto, K'
'Archaimbault, F'
'Choisnet, J'
'Et-Tabirou, M'
_publ_section_title
;
New ordered and distorted perovskites: the mixed platinates Ln2 M Pt O6
(Ln = La, Pr, Nd, Sm, Eu, Gd; M = Mg, Co, Ni, Zn)
;
_journal_coden_ASTM MCHPDR
_journal_name_full 'Materials Chemistry and Physics'
_journal_page_first 117
_journal_page_last 124
_journal_paper_doi 10.1016/S0254-0584(97)80279-9
_journal_volume 51
_journal_year 1997
_chemical_formula_structural 'La2 Co (Pt O6)'
_chemical_formula_sum 'Co La2 O6 Pt'
_chemical_name_systematic 'Dilanthanum cobalt platinate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 90.(0)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.5722(2)
_cell_length_b 5.6459(1)
_cell_length_c 7.8906(2)
_cell_volume 248.2
_refine_ls_R_factor_all 0.037
_cod_database_code 1001826
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 e 0.5138(6) 0.5452(3) 0.2493(3) 1. 0 d
Co1 Co2+ 2 d 0.5 0. 0. 0.914(3) 0 d
Pt1 Pt4+ 2 d 0.5 0. 0. 0.086(3) 0 d
Co2 Co2+ 2 c 0. 0.5 0. 0.086(3) 0 d
Pt2 Pt4+ 2 c 0. 0.5 0. 0.914(3) 0 d
O1 O2- 4 e 0.204(2) 0.216(2) 0.942(3) 1. 0 d
O2 O2- 4 e 0.291(2) 0.697(2) 0.955(3) 1. 0 d
O3 O2- 4 e 0.403(3) 0.972(2) 0.255(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Co2+ 2.000
Pt4+ 4.000
O2- -2.000
|
1001827.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001827.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001827
loop_
_publ_author_name
'Ouchetto, K'
'Archaimbault, F'
'Choisnet, J'
'Et-Tabirou, M'
_publ_section_title
;
New ordered and distorted perovskites: the mixed platinates Ln2 M Pt O6
(Ln = La, Pr, Nd, Sm, Eu, Gd; M = Mg, Co, Ni, Zn)
;
_journal_coden_ASTM MCHPDR
_journal_name_full 'Materials Chemistry and Physics'
_journal_page_first 117
_journal_page_last 124
_journal_paper_doi 10.1016/S0254-0584(97)80279-9
_journal_volume 51
_journal_year 1997
_chemical_formula_structural 'Pr2 Co (Pt O6)'
_chemical_formula_sum 'Co O6 Pr2 Pt'
_chemical_name_systematic 'Dipraseodymium cobalt platinate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 90.(0)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.4833(1)
_cell_length_b 5.7043(1)
_cell_length_c 7.7842(1)
_cell_volume 243.5
_refine_ls_R_factor_all 0.049
_cod_database_code 1001827
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pr1 Pr3+ 4 e 0.5138(8) 0.5603(3) 0.2497(3) 1. 0 d
Co1 Co2+ 2 d 0.5 0. 0. 0.950(2) 0 d
Pt1 Pt4+ 2 d 0.5 0. 0. 0.050(2) 0 d
Co2 Co2+ 2 c 0. 0.5 0. 0.050(2) 0 d
Pt2 Pt4+ 2 c 0. 0.5 0. 0.950(2) 0 d
O1 O2- 4 e 0.200(2) 0.214(2) 0.938(2) 1. 0 d
O2 O2- 4 e 0.294(2) 0.698(2) 0.958(2) 1. 0 d
O3 O2- 4 e 0.391(2) 0.963(2) 0.257(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Co2+ 2.000
Pt4+ 4.000
O2- -2.000
|
1001828.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001828.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001828
loop_
_publ_author_name
'Ouchetto, K'
'Archaimbault, F'
'Choisnet, J'
'Et-Tabirou, M'
_publ_section_title
;
New ordered and distorted perovskites: the mixed platinates Ln2 M Pt O6
(Ln = La, Pr, Nd, Sm, Eu, Gd; M = Mg, Co, Ni, Zn)
;
_journal_coden_ASTM MCHPDR
_journal_name_full 'Materials Chemistry and Physics'
_journal_page_first 117
_journal_page_last 124
_journal_paper_doi 10.1016/S0254-0584(97)80279-9
_journal_volume 51
_journal_year 1997
_chemical_formula_structural 'Nd2 Co (Pt O6)'
_chemical_formula_sum 'Co Nd2 O6 Pt'
_chemical_name_systematic 'Dineodymium cobalt platinate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 90.(0)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.4416(1)
_cell_length_b 5.6975(1)
_cell_length_c 7.7495(1)
_cell_volume 240.3
_refine_ls_R_factor_all 0.021
_cod_database_code 1001828
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 4 e 0.509(1) 0.5706(2) 0.2507(2) 1. 0 d
Co1 Co2+ 2 d 0.5 0. 0. 0.960(2) 0 d
Pt1 Pt4+ 2 d 0.5 0. 0. 0.040(2) 0 d
Co2 Co2+ 2 c 0. 0.5 0. 0.040(2) 0 d
Pt2 Pt4+ 2 c 0. 0.5 0. 0.960(2) 0 d
O1 O2- 4 e 0.194(2) 0.212(2) 0.951(3) 1. 0 d
O2 O2- 4 e 0.294(2) 0.702(2) 0.941(3) 1. 0 d
O3 O2- 4 e 0.389(2) 0.965(2) 0.256(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Co2+ 2.000
Pt4+ 4.000
O2- -2.000
|
1001829.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001829.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001829
loop_
_publ_author_name
'Suard, E'
'Mirebeau, I'
'Caignaert, V'
'Imbert, P'
'Balagurov, A M'
_publ_section_title
;
Influence of a deoxygenation process on the magnetic diagram of iron
doped Y Ba2 Cu3 Oy phases: a neutron diffraction study
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 10
_journal_page_last 20
_journal_paper_doi 10.1016/S0921-4534(97)01465-2
_journal_volume 288
_journal_year 1997
_chemical_formula_structural 'Y Ba2 (Cu0.94 Fe0.06) Cu2 O6.36'
_chemical_formula_sum 'Ba2 Cu2.94 Fe0.06 O6.36 Y'
_chemical_name_systematic
;
Yttrium barium copper iron oxide (1/2/2.94/0.06/6.36)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8577(1)
_cell_length_b 3.8577(1)
_cell_length_c 11.7940(3)
_cell_volume 175.5
_refine_ls_R_factor_all 0.034
_cod_original_formula_sum 'Ba2 Cu2.94 Fe.06 O6.36 Y'
_cod_database_code 1001829
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1945(2) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.94 0 d
Fe1 Fe2+ 1 a 0. 0. 0. 0.06 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3606(2) 1. 0 d
O1 O2- 4 i 0. 0.5 0.3796(2) 1. 0 d
O2 O2- 2 g 0. 0. 0.1523(3) 1. 0 d
O3 O2- 4 l 0.039(8) 0. 0. 0.090(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 1.905
Fe2+ 2.000
O2- -2.000
|
1001830.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001830.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001830
loop_
_publ_author_name
'Suard, E'
'Mirebeau, I'
'Caignaert, V'
'Imbert, P'
'Balagurov, A M'
_publ_section_title
;
Influence of a deoxygenation process on the magnetic diagram of iron
doped Y Ba2 Cu3 Oy phases: a neutron diffraction study
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 10
_journal_page_last 20
_journal_paper_doi 10.1016/S0921-4534(97)01465-2
_journal_volume 288
_journal_year 1997
_chemical_formula_structural 'Y Ba2 (Cu0.88 Fe0.12) Cu2 O6.26'
_chemical_formula_sum 'Ba2 Cu2.88 Fe0.12 O6.26 Y'
_chemical_name_systematic
;
Yttrium barium copper iron oxide (1/2/2.88/0.12/6.26)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8575(1)
_cell_length_b 3.8575(1)
_cell_length_c 11.8056(3)
_cell_volume 175.7
_refine_ls_R_factor_all 0.05
_cod_original_formula_sum 'Ba2 Cu2.88 Fe.12 O6.26 Y'
_cod_database_code 1001830
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1954(3) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.88 0 d
Fe1 Fe2+ 1 a 0. 0. 0. 0.12 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3606(2) 1. 0 d
O1 O2- 4 i 0. 0.5 0.3794(2) 1. 0 d
O2 O2- 2 g 0. 0. 0.1522(3) 1. 0 d
O3 O2- 4 l 0.069(9) 0. 0. 0.065(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 1.833
Fe2+ 2.000
O2- -2.000
|
1001831.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001831.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001831
loop_
_publ_author_name
'Suard, E'
'Mirebeau, I'
'Caignaert, V'
'Imbert, P'
'Balagurov, A M'
_publ_section_title
;
Influence of a deoxygenation process on the magnetic diagram of iron
doped Y Ba2 Cu3 Oy phases: a neutron diffraction study
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 10
_journal_page_last 20
_journal_paper_doi 10.1016/S0921-4534(97)01465-2
_journal_volume 288
_journal_year 1997
_chemical_formula_structural 'Y Ba2 (Cu0.67 Fe0.33) (Cu1.97 Fe0.03) O6.41'
_chemical_formula_sum 'Ba2 Cu2.64 Fe0.36 O6.41 Y'
_chemical_name_systematic
;
Yttrium barium copper iron oxide (1/2/2.64/0.36/6.41)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8697(1)
_cell_length_b 3.8697(1)
_cell_length_c 11.8353(4)
_cell_volume 177.2
_refine_ls_R_factor_all 0.04
_cod_original_formula_sum 'Ba2 Cu2.64 Fe.36 O6.41 Y'
_cod_database_code 1001831
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1949(2) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.67(2) 0 d
Fe1 Fe2+ 1 a 0. 0. 0. 0.33(2) 0 d
Cu2 Cu2+ 2 g -1. -1. -1. 0.985(10) 0 dum
Fe2 Fe2+ 2 g -1. -1. -1. 0.015(10) 0 dum
O1 O2- 4 i 0. 0.5 0.3798(1) 1. 0 d
O2 O2- 2 g 0. 0. 0.1527(3) 1. 0 d
O3 O2- 4 l 0.093(4) 0. 0. 0.1025(50) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 1.932
Fe2+ 2.000
O2- -2.000
|
1001832.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001832.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001832
loop_
_publ_author_name
'Suard, E'
'Mirebeau, I'
'Caignaert, V'
'Imbert, P'
'Balagurov, A M'
_publ_section_title
;
Influence of a deoxygenation process on the magnetic diagram of iron
doped Y Ba2 Cu3 Oy phases: a neutron diffraction study
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 10
_journal_page_last 20
_journal_paper_doi 10.1016/S0921-4534(97)01465-2
_journal_volume 288
_journal_year 1997
_chemical_formula_structural 'Y Ba2 (Cu0.60 Fe0.40) (Cu1.92 Fe0.08) O6.46'
_chemical_formula_sum 'Ba2 Cu2.52 Fe0.48 O6.46 Y'
_chemical_name_systematic
;
Yttrium barium copper iron oxide (1/2/2.52/0.48/6.46)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8718(1)
_cell_length_b 3.8718(1)
_cell_length_c 11.8256(4)
_cell_volume 177.3
_refine_ls_R_factor_all 0.039
_cod_original_formula_sum 'Ba2 Cu2.52 Fe.48 O6.46 Y'
_cod_database_code 1001832
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1946(2) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.60(2) 0 d
Fe1 Fe2+ 1 a 0. 0. 0. 0.40(2) 0 d
Cu2 Cu2+ 2 g -1. -1. -1. 0.96(1) 0 dum
Fe2 Fe2+ 2 g -1. -1. -1. 0.04(1) 0 dum
O1 O2- 4 i 0. 0.5 0.3794(2) 1. 0 d
O2 O2- 2 g 0. 0. 0.1534(3) 1. 0 d
O3 O2- 4 l 0.090(4) 0. 0. 0.115(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 1.968
Fe2+ 2.000
O2- -2.000
|
1001833.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001833.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001833
loop_
_publ_author_name
'Biot, C'
'Leclaire, A'
'Borel, M M'
'Raveau, B'
_publ_section_title
;
Revised crystal structure of molybdenum hydroxymonophosphate, (Mo O2) .
(H2 O) . (P (O3 O H))
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 792
_journal_page_last 794
_journal_volume 212
_journal_year 1997
_chemical_formula_structural 'Mo O2 (P O3 (O H)) (H2 O)'
_chemical_formula_sum 'H3 Mo O7 P'
_chemical_name_systematic
;
Molybdenum dioxide hydroxotrioxophosphate(V) hydrate
;
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 110.13(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.758(1)
_cell_length_b 6.339(1)
_cell_length_c 7.054(1)
_cell_volume 283.7
_refine_ls_R_factor_all 0.038
_cod_database_code 1001833
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo6+ 2 e 0.2778(2) 0.25 0.1748 1. 0 d
P1 P5+ 2 e 0.3424(4) 0.75 0.3348(4) 1. 0 d
O1 O2- 2 e 0.046(1) 0.25 0.214(1) 1. 0 d
O2 O2- 2 e 0.197(1) 0.25 -0.085(1) 1. 0 d
O3 O2- 4 f 0.3250(7) 0.5616(6) 0.1972(7) 1. 0 d
O4 O2- 2 e 0.463(1) 0.25 0.484(1) 1. 0 d
O5 O2- 2 e 0.610(1) 0.25 0.166(1) 1. 2 d
O6 O2- 2 e 0.153(1) 0.75 0.416(1) 1. 1 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1001834.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-01 21:08:54 +0300 (Fri, 01 Sep 2017) $
#$Revision: 200077 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/18/1001834.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001834
loop_
_publ_author_name
'Leclaire, A.'
'Borel, M. M.'
'Raveau, B.'
'Mezaoui, D.'
_publ_section_title
;
Combination of \a-NbOPO~4 type layers with enantiomorphic \a'-type layers:
the "racemic structure" of \a-\a'-(Nb~0.787~W~0.213OPO~4~)
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 837
_journal_page_last 839
_journal_paper_doi 10.1524/zkri.1997.212.12.837
_journal_volume 212
_journal_year 1997
_chemical_formula_structural '(Nb0.787 W0.213) O (P O4)'
_chemical_formula_sum 'Nb0.787 O5 P W0.213'
_chemical_name_systematic
;
Niobium tungsten oxide phosphate(V) (0.79/0.21/1/1) \a-\a'
;
_space_group_IT_number 129
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a 2a'
_symmetry_space_group_name_H-M 'P 4/n m m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.3524(7)
_cell_length_b 6.3524(7)
_cell_length_c 4.0916(5)
_cell_volume 165.1
_refine_ls_R_factor_all 0.024
_cod_original_sg_symbol_H-M 'P 4/n m m Z'
_cod_original_formula_sum 'Nb.787 O5 P W.213'
_cod_database_code 1001834
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
x,1/2-y,z
1/2-x,1/2-y,z
y,x,z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,z
-x,-y,-z
1/2+x,-y,-z
-x,1/2+y,-z
1/2+x,1/2+y,-z
-y,-x,-z
1/2+y,-x,-z
-y,1/2+x,-z
1/2+y,1/2+x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 2 c 0.25 0.25 0.28336(9) 0.787(6) 0 d
W1 W5+ 2 c 0.25 0.25 0.28336(9) 0.213(6) 0 d
P1 P5+ 2 a 0.25 0.75 0. 1. 0 d
O1 O2- 2 c 0.25 0.25 0.710(1) 1. 0 d
O2 O2- 16 k 0.2154(4) 0.5569(4) 0.2137(5) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
W5+ 5.000
P5+ 5.000
O2- -2.000
|
1001835.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/18/1001835.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001835
loop_
_publ_author_name
'Leclaire, A.'
'Borel, M. M.'
_publ_section_title
;
Le dichlorure de calcium dihydrate
;
_journal_name_full 'Acta Crystallographica, Section B'
_journal_page_first 1608
_journal_page_last 1610
_journal_paper_doi 10.1107/S0567740877006645
_journal_volume 33
_journal_year 1977
_chemical_compound_source Synthetic
_chemical_formula_structural 'Ca Cl2 (H2 O)2'
_chemical_formula_sum 'Ca Cl2 H4 O2'
_chemical_name_mineral Sinjarite
_chemical_name_systematic 'Calcium chloride dihydrate'
_space_group_IT_number 60
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 60
_symmetry_space_group_name_Hall '-P 2n 2ab'
_symmetry_space_group_name_H-M 'P b c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.893(3)
_cell_length_b 7.469(2)
_cell_length_c 12.070(2)
_cell_volume 531.3
_database_code_amcsd 0009590
_exptl_crystal_density_diffrn 1.838
_exptl_crystal_density_meas 1.86
_refine_ls_R_factor_all 0.083
_cod_original_formula_sum 'H4 Ca Cl2 O2'
_cod_database_code 1001835
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,-z
-x,y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2+y,z
x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 4 c 0. 0.2157(2) 0.25 1. 0 d
Cl1 Cl1- 8 d -0.2725(3) 0.4509(2) 0.1380(2) 1. 0 d
O1 O2- 8 d 0.2645(13) 0.2107(7) 0.1082(5) 1. 0 d
H1 H1+ 8 d 0.399 0.2909 0.0988 1. 0 d
H2 H1+ 8 d 0.2498 0.1461 0.036 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Cl1- -1.000
O2- -2.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009590
|
1001836.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001836.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001836
loop_
_publ_author_name
'Labbe, P H'
'Goreaud, M'
'Raveau, B'
'Monier, J C'
_publ_section_title
;
Etude comparative des structures Mx W O3 de type bronze hexagonal. I.
Analyse structurale des bronzes de composition M0.3 W O3 . Stereochimie
des elements M=Rb, Tl et In
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1433
_journal_page_last 1438
_journal_paper_doi 10.1107/S0567740878005841
_journal_volume 34
_journal_year 1978
_chemical_formula_structural 'In0.3 W O3'
_chemical_formula_sum 'In0.3 O3 W'
_chemical_name_systematic 'Indium tungsten oxide (0.3/1/3)'
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 7.3750(13)
_cell_length_b 7.3750(13)
_cell_length_c 7.5009(6)
_cell_volume 353.3
_refine_ls_R_factor_all 0.044
_cod_original_formula_sum 'In.3 O3 W'
_cod_database_code 1001836
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 6 g 0. 0.48154(6) 0.25 1. 0 d
O1 O2- 24 l 0.2139(16) 0.4214(14) 0.2186(9) 0.5 0 d
O2 O2- 12 k 0. 0.4673(29) -0.0012(35) 0.5 0 d
In1 In1+ 4 e 0. 0. 0.0606(96) 0.18(4) 0 d
In2 In1+ 12 k 0. 0.0664(41) 0. 0.09(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 5.700
O2- -2.000
In1+ 1.000
|
1001837.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001837.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001837
loop_
_publ_author_name
'Rebbah, A'
'Leclaire, A'
'Yazbeck, J'
'Deschanvres, A'
_publ_section_title
;
Structure de l'iodure de cadmium et d'arsenic Cd2 As3 I
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2197
_journal_page_last 2199
_journal_paper_doi 10.1107/S0567740879008773
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'Cd2 As3 I'
_chemical_formula_sum 'As3 Cd2 I'
_chemical_name_systematic 'Cadmium arsenide iodide (2/3/1)'
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 9
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 100.65(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.436(1)
_cell_length_b 9.594(2)
_cell_length_c 7.952(2)
_cell_volume 632.5
_refine_ls_R_factor_all 0.08
_cod_database_code 1001837
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
I1 0.00485(6) -0.00037(12) 0.00173(6) 0.00310(4) -0.00025(16) 0.01189(13)
Cd1 0.00563(18) 0.00114(13) 0.00224(14) 0.00414(14) 0.00022(16) 0.00816(22)
Cd2 0.00558(18) -0.00191(13) 0.00179(15) 0.00462(15) 0.00053(16) 0.00877(25)
As1 0.00456(22) 0.00075(14) 0.00052(18) 0.00368(20) 0.00046(16) 0.00448(25)
As2 0.00338(8) -0.00010(17) 0.00127(6) 0.00243(6) 0.00017(22) 0.00584(10)
As3 0.00384(19) 0.00123(13) 0.00144(17) 0.00254(16) 0.00055(15) 0.00595(26)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
I1 I0 4 a 0.2437(3) 0.37342(6) 0.0341(4) 1. 0 d
Cd1 Cd0 4 a 0. 0.1451(2) 0. 1. 0 d
Cd2 Cd0 4 a 0.4907(1) 0.1432(2) 0.0807(1) 1. 0 d
As1 As0 4 a 0.1203(3) 0.0479(2) 0.3176(3) 1. 0 d
As2 As0 4 a -0.2582(3) 0.2905(1) 0.0390(4) 1. 0 d
As3 As0 4 a 0.3693(3) 0.0469(2) -0.2427(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
I0 0.000
Cd0 0.000
As0 0.000
|
1001838.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001838.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001838
loop_
_publ_author_name
'Michel, C'
'Buisson, G'
'Bertaut, E F'
_publ_section_title 'Structure de Y2 Si O5'
_journal_coden_ASTM CHDBAN
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie B
;
_journal_page_first 397
_journal_page_last 399
_journal_volume 264
_journal_year 1967
_chemical_formula_structural 'Y2 Si O5'
_chemical_formula_sum 'O5 Si Y2'
_chemical_name_systematic 'Yttrium silicate oxide'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-B 2b'
_symmetry_space_group_name_H-M 'B 1 1 2/b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 122.25
_cell_formula_units_Z 8
_cell_length_a 14.59
_cell_length_b 10.52
_cell_length_c 6.82
_cell_volume 885.3
_exptl_crystal_density_meas 4
_refine_ls_R_factor_all 0.114
_cod_database_code 1001838
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2-y,z
-x,-y,-z
x,1/2+y,-z
1/2+x,y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,-y,1/2-z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 8 f 0.537(1) -0.031(1) 0.241(2) 1. 0 d
Y2 Y3+ 8 f 0.357(1) -0.335(2) 0.880(2) 1. 0 d
Si1 Si4+ 8 f 0.316(3) -0.304(5) 0.414(6) 1. 0 d
O1 O2- 8 f 0.374(6) -0.334(10) 0.213(13) 1. 0 d
O2 O2- 8 f 0.407(6) -0.156(10) 0.492(10) 1. 0 d
O3 O2- 8 f 0.204(6) -0.325(10) 0.372(10) 1. 0 d
O4 O2- 8 f 0.312(6) -0.404(10) 0.594(10) 1. 0 d
O5 O2- 8 f 0.519(6) -0.106(10) 0.915(10) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Si4+ 4.000
O2- -2.000
|
1001839.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/18/1001839.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001839
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Synthese et identification de deux oxydes doubles de tantale et d'etain.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2340
_journal_page_last 2342
_journal_volume 240
_journal_year 1955
_chemical_compound_source synthetic
_chemical_formula_structural 'Sn2 (Ta2 O7)'
_chemical_formula_sum 'O7 Sn2 Ta2'
_chemical_name_mineral Stannomicrolite
_chemical_name_systematic 'Ditin ditantalate'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.48
_cell_length_b 10.48
_cell_length_c 10.48
_cell_volume 1151.0
_database_code_amcsd 0012249
_exptl_crystal_density_diffrn 8.209
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1001839
loop_
_space_group_symop_operation_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta5+ 16 c 0.125 0.125 0.125 1. 0 d
Sn1 Sn2+ 16 d 0.625 0.625 0.625 1. 0 d
O1 O2- 8 b 0.5 0.5 0.5 1. 0 d
O2 O2- 48 f 0.2 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
Sn2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012249
|
1001840.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001840.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001840
loop_
_publ_author_name
'Gasperin, M'
_publ_section_title
;
Contribution a l'etude de quelques oxydes doubles que forme le tantale
avec l'etain, l'uranium et le calcium.
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 1
_journal_page_last 21
_journal_volume 83
_journal_year 1960
_chemical_compound_source synthetic
_chemical_formula_structural 'Sn2 Ta2 O7'
_chemical_formula_sum 'O7 Sn2 Ta2'
_chemical_name_mineral Stannomicrolite
_chemical_name_systematic 'Ditin ditantalum oxide'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.470(5)
_cell_length_b 10.470(5)
_cell_length_c 10.470(5)
_cell_volume 1147.7
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1001840
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta5+ 16 c 0.125 0.125 0.125 1. 0 d
Sn1 Sn2+ 16 d 0.625 0.625 0.625 1. 0 d
O1 O2- 8 b 0.5 0.5 0.5 1. 0 d
O2 O2- 48 f 0.2 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
Sn2+ 2.000
O2- -2.000
|
1001841.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-14 18:21:52 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/18/1001841.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001841
loop_
_publ_author_name
'Baud, G'
'Besse, J'
'Chevalier, R'
'Gasperin, M'
_publ_section_title 'Structure cristalline de La3 Re O8'
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 267
_journal_page_last 272
_journal_paper_doi 10.1016/0022-4596(79)90232-9
_journal_volume 29
_journal_year 1979
_chemical_formula_structural 'La3 Re O8'
_chemical_formula_sum 'La3 O8 Re'
_chemical_name_systematic 'Trilanthanum rhenium(VII) oxide'
_space_group_IT_number 4
_space_group_name_Hall 'P 2yb (-1/2*x+z,1/2*x,y)'
_space_group_name_H-M_alt 'P 1 21 1 (c,2*a+c,b)'
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 4
_symmetry_space_group_name_H-M 'P 1 21 1 (c,2*a+c,b)'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 17.53499(1100)
_cell_length_b 11.889(7)
_cell_length_c 12.816(8)
_cell_volume 2671.8
_exptl_crystal_density_meas 7.27
_refine_ls_R_factor_all 0.09
_cod_original_sg_symbol_H-M 'C 1 1 21'
_cod_database_code 1001841
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Re1 Re7+ 4 c 0.6228(1) 0.0014(2) 0.0601(2) 1. 0 d
Re2 Re7+ 4 c 0.1261(1) 0.0004(2) 0.0369(2) 1. 0 d
Re3 Re7+ 4 c 0.6235(2) 0.2538(3) 0.4117 1. 0 d
Re4 Re7+ 4 c 0.6236(2) 0.7495(3) 0.4104(2) 1. 0 d
La1 La3+ 4 c 0.6282(2) 0.0036(4) 0.6357(3) 1. 0 d
La2 La3+ 4 c 0.6233(2) 0.5020(4) 0.6219(3) 1. 0 d
La3 La3+ 4 c 0.6253(2) 0.2654(2) 0.8350(3) 1. 0 d
La4 La3+ 4 c 0.7341(2) 0.2383(3) 0.1150(3) 1. 0 d
La5 La3+ 4 c 0.0152(2) 0.2358(4) 0.1034(3) 1. 0 d
La6 La3+ 4 c 0.7505(2) 0.0079(3) 0.3662(3) 1. 0 d
La7 La3+ 4 c 0.0086(2) 0.0094(4) 0.3546(4) 1. 0 d
La8 La3+ 4 c 0.7312(2) 0.4986(2) 0.3349(3) 1. 0 d
La9 La3+ 4 c 0.0217(2) 0.4978(3) 0.3356(3) 1. 0 d
La10 La3+ 4 c 0.7666(2) 0.2380(2) 0.6189(3) 1. 0 d
La11 La3+ 4 c 0.6244(2) 0.7338(3) 0.8314(3) 1. 0 d
La12 La3+ 4 c 0.0115(3) 0.7610(5) 0.1176(5) 1. 0 d
O1 O2- 4 c 0.5156 0.9804 0.0624 1. 0 d
O2 O2- 4 c 0.7275 0.006 0.0539 1. 0 d
O3 O2- 4 c 0.6349 -0.0207 0.2087 1. 0 d
O4 O2- 4 c 0.6178 -0.0237 0.918 1. 0 d
O5 O2- 4 c 0.626 0.153 0.0195 1. 0 d
O6 O2- 4 c 0.6164 0.838 0.0546 1. 0 d
O7 O2- 4 c 0.0148 0.0021 0.029 1. 0 d
O8 O2- 4 c 0.2342 -0.0044 0.0312 1. 0 d
O9 O2- 4 c 0.1107 0.0328 0.1812 1. 0 d
O10 O2- 4 c 0.1329 -0.0183 0.8871 1. 0 d
O11 O2- 4 c 0.142 0.145 0. 1. 0 d
O12 O2- 4 c 0.1292 0.8566 0.0839 1. 0 d
O13 O2- 4 c 0.519 0.2861 0.4151 1. 0 d
O14 O2- 4 c 0.7329 0.261 0.4138 1. 0 d
O15 O2- 4 c 0.6207 0.237 0.5677 1. 0 d
O16 O2- 4 c 0.6241 0.2735 0.263 1. 0 d
O17 O2- 4 c 0.6349 0.3996 0.4585 1. 0 d
O18 O2- 4 c 0.6178 0.1025 0.415 1. 0 d
O19 O2- 4 c 0.516 0.7894 0.4229 1. 0 d
O20 O2- 4 c 0.7357 0.77 0.4252 1. 0 d
O21 O2- 4 c 0.63 0.7243 0.5581 1. 0 d
O22 O2- 4 c 0.6199 0.7345 0.27 1. 0 d
O23 O2- 4 c 0.6335 0.9 0.3902 1. 0 d
O24 O2- 4 c 0.6293 0.595 0.4116 1. 0 d
O25 O2- 4 c 0.8003(21) 0.1249(31) 0.2341(22) 1. 0 d
O26 O2- 4 c 0.9400(21) 0.1249(33) 0.2400(22) 1. 0 d
O27 O2- 4 c 0.7974(11) 0.8762(22) 0.2432(16) 1. 0 d
O28 O2- 4 c 0.9500(29) 0.8766(33) 0.2490(33) 1. 0 d
O29 O2- 4 c 0.2960(34) 0.8770(47) 0.2200(39) 1. 0 d
O30 O2- 4 c 0.4564(27) 0.8726(35) 0.2203(34) 1. 0 d
O31 O2- 4 c 0.2910(13) 0.1248(23) 0.2244(17) 1. 0 d
O32 O2- 4 c 0.4533(15) 0.1248(24) 0.2300(19) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Re7+ 7.000
La3+ 3.000
O2- -2.000
|
1001842.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001842.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001842
loop_
_publ_author_name
'Gasperin, M'
'le Bihan, M T'
_publ_section_title
;
Mecanisme d'hydratation des niobates alcalins lamellaires de formule A4
Nb4 O17 (A=K,Rb,Cs)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 346
_journal_page_last 353
_journal_paper_doi 10.1016/0022-4596(82)90251-1
_journal_volume 43
_journal_year 1982
_chemical_formula_structural 'K4 Nb6 O17'
_chemical_formula_sum 'K4 Nb6 O17'
_chemical_name_systematic 'Tetrapotassium hexaniobium oxide'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P -2bc 2a'
_symmetry_space_group_name_H-M 'P 21 n b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.83
_cell_length_b 33.20999
_cell_length_c 6.46
_cell_volume 1679.8
_refine_ls_R_factor_all 0.147
_cod_database_code 1001842
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,-z
1/2+x,1/2-y,1/2+z
x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 4 a 0. 0.1741(3) 0.2017(11) 1. 0 d
Nb2 Nb5+ 4 a 0.0078(7) 0.8259(2) 0.7941(9) 1. 0 d
Nb3 Nb5+ 4 a -0.0011(11) 0.1252(2) 0.7558(10) 1. 0 d
Nb4 Nb5+ 4 a 0.0147(10) 0.8728(2) 0.2325(11) 1. 0 d
Nb5 Nb5+ 4 a 0.2617(11) 0.0954(1) 0.1369(6) 1. 0 d
Nb6 Nb5+ 4 a 0.2614(11) 0.0499(1) 0.6802(6) 1. 0 d
K1 K1+ 4 a 0.2484(18) 0.2209(2) 0.6511(13) 1. 0 d
K2 K1+ 4 a 0.7509(28) 0.2177(3) 0.6453(16) 1. 0 d
K3 K1+ 4 a 0.7499(26) 0.0819(3) 0.3339(16) 1. 0 d
K4 K1+ 4 a 0.7542(34) 0.0214(3) 0.7948(17) 1. 0 d
O1 O2- 4 a 0.0431(89) 0.2219(20) 0.2783(117) 1. 0 d
O2 O2- 4 a 0.4862(73) 0.2279(15) 0.2786(88) 1. 0 d
O3 O2- 4 a 0.0131(34) 0.1445(7) 0.4976(50) 1. 0 d
O4 O2- 4 a 0.5189(40) 0.1536(9) 0.5162(59) 1. 0 d
O5 O2- 4 a 0.0228(32) 0.0680(9) 0.6711(49) 1. 0 d
O6 O2- 4 a 0.5142(73) 0.0683(17) 0.7100(89) 1. 0 d
O7 O2- 4 a 0.0053(41) 0.1783(8) 0.9048(56) 1. 0 d
O8 O2- 4 a 0.5091(82) 0.1902(15) 0.9157(105) 1. 0 d
O9 O2- 4 a 0.0189(35) 0.1099(8) 0.0918(53) 1. 0 d
O10 O2- 4 a 0.4885(73) 0.1026(15) 0.0729(87) 1. 0 d
O11 O2- 4 a 0.2599(58) 0.1209(7) 0.8112(41) 1. 0 d
O12 O2- 4 a 0.7567(75) 0.1169(10) 0.7814(63) 1. 0 d
O13 O2- 4 a 0.2354(68) 0.0426(11) 0.9830(65) 1. 0 d
O14 O2- 4 a 0.7500(103) 0.1676(9) 0.2327(56) 1. 0 d
O15 O2- 4 a 0.239(6) 0.1561(8) 0.2230(46) 1. 0 d
O16 O2- 4 a 0.2758(62) 0.996(1) 0.6252(64) 1. 0 d
O17 O2- 4 a 0.278(3) 0.0737(7) 0.3874(40) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
K1+ 1.000
O2- -2.000
|
1001843.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001843.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001843
loop_
_publ_author_name
'Cousson, A'
'Abazli, H'
'Pages, M'
'Gasperin, M'
_publ_section_title
;
Fluorure de neptunium et de sodium: Na Np3 F13
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 318
_journal_page_last 320
_journal_volume 39
_journal_year 1983
_chemical_formula_structural 'Na Np3 F13'
_chemical_formula_sum 'F13 Na Np3'
_chemical_name_systematic 'Sodium trineptunium(IV) fluoride'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 8.022(5)
_cell_length_b 8.022(5)
_cell_length_c 16.51299(900)
_cell_volume 920.3
_exptl_crystal_density_meas 6.13
_refine_ls_R_factor_all 0.066
_cod_database_code 1001843
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Np1 Np4+ 12 k 0.1619(1) -0.1619(1) 0.1129(1) 1. 0 d
Na1 Na1+ 4 f 0.3333 0.6667 0.9104(19) 1. 0 d
F1 F1- 6 h 0.1350(27) -0.1350(27) 0.25 1. 0 d
F2 F1- 12 k 0.5385(23) -0.5385(23) 0.8358(10) 1. 0 d
F3 F1- 12 i 0.3305(22) 0. 0. 1. 0 d
F4 F1- 4 f 0.3333 0.6667 0.0571(20) 1. 0 d
F5 F1- 4 e 0. 0. 0.0862(24) 1. 0 d
F6 F1- 12 k 0.1680(31) -0.1680(31) 0.8521(9) 1. 0 d
F7 F1- 2 d 0.3333 0.6667 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Np4+ 4.000
Na1+ 1.000
F1- -1.000
|
1001844.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001844.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001844
loop_
_publ_author_name
'Cousson, A'
'Abazli, H'
'Pages, M'
'Gasperin, M'
_publ_section_title
;
Tetrafluorure de Neptunium Hydrate, Np3 F12 1. 1H H2 O
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 425
_journal_page_last 427
_journal_volume 39
_journal_year 1983
_chemical_formula_structural 'Np3 F12 (H2 O)'
_chemical_formula_sum 'F12 H2 Np3 O'
_chemical_name_systematic 'Trineptunium(IV) fluoride hydrate'
_space_group_IT_number 1
_symmetry_cell_setting triclinic
_symmetry_equiv_pos_as_xyz x,y,z
_symmetry_Int_Tables_number 1
_symmetry_space_group_name_Hall 'P 1'
_symmetry_space_group_name_H-M 'P 1'
_cell_angle_alpha 113.83
_cell_angle_beta 116.64
_cell_angle_gamma 58.03
_cell_formula_units_Z 2
_cell_length_a 8.455(8)
_cell_length_b 8.858(9)
_cell_length_c 8.396(10)
_cell_volume 465.2
_refine_ls_R_factor_all 0.079
_cod_original_formula_sum 'H2 F12 Np3 O'
_cod_database_code 1001844
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Np1 Np4+ 1 a 0.15 0.185 0.685 1. 0 d
Np2 Np4+ 1 a 0.9440(4) 0.2298(4) 0.1070(4) 1. 0 d
Np3 Np4+ 1 a 0.4016(4) 0.3803(4) 0.2242(4) 1. 0 d
Np4 Np4+ 1 a 0.8475(4) 0.8135(4) 0.3134(4) 1. 0 d
Np5 Np4+ 1 a 0.0574(4) 0.7243(4) 0.8802(4) 1. 0 d
Np6 Np4+ 1 a 0.5670(4) 0.6070(4) 0.7299(4) 1. 0 d
F1 F1- 1 a 0.178(6) 0.932(5) 0.086(6) 1. 0 d
F2 F1- 1 a 0.936(5) 0.852(5) 0.129(5) 1. 0 d
F3 F1- 1 a 0.166(5) 0.627(5) 0.354(5) 1. 0 d
F4 F1- 1 a 0.065(7) 0.183(7) 0.395(7) 1. 0 d
F5 F1- 1 a 0.538(6) 0.579(6) 0.443(6) 1. 0 d
F6 F1- 1 a 0.985(7) 0.004(6) 0.508(6) 1. 0 d
F7 F1- 1 a 0.696(7) 0.294(6) 0.191(6) 1. 0 d
F8 F1- 1 a 0.232(7) 0.251(6) 0.224(7) 1. 0 d
F9 F1- 1 a 0.830(6) 0.037(6) 0.889(6) 1. 0 d
F10 F1- 1 a 0.060(8) 0.159(7) 0.884(7) 1. 0 d
F11 F1- 1 a 0.836(6) 0.383(5) 0.651(6) 1. 0 d
F12 F1- 1 a 0.911(7) 0.794(7) 0.597(7) 1. 0 d
F13 F1- 1 a 0.481(6) 0.381(6) 0.538(6) 1. 0 d
F14 F1- 1 a 0.297(7) 0.690(6) 0.797(6) 1. 0 d
F15 F1- 1 a 0.777(6) 0.706(5) 0.760(6) 1. 0 d
F16 F1- 1 a 0.342(5) 0.573(5) 0.074(5) 1. 0 d
F17 F1- 1 a 0.703(6) 0.401(5) 0.903(5) 1. 0 d
F18 F1- 1 a 0.609(7) 0.103(7) 0.292(7) 1. 0 d
F19 F1- 1 a 0.357(7) 0.890(6) 0.679(6) 1. 0 d
F20 F1- 1 a 0.657(6) 0.751(6) 0.023(6) 1. 0 d
F21 F1- 1 a 0.379(5) 0.200(5) 0.954(5) 1. 0 d
F22 F1- 1 a 0.890(7) 0.523(6) 0.250(6) 1. 0 d
F23 F1- 1 a 0.127(5) 0.450(5) 0.703(5) 1. 0 d
F24 F1- 1 a 0.073(8) 0.479(7) 0.979(8) 1. 0 d
O1 O2- 1 a 0.563(11) 0.827(11) 0.341(12) 1. 2 d
O2 O2- 1 a 0.452(13) 0.125(12) 0.634(13) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Np4+ 4.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1001845.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001845.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001845
loop_
_publ_author_name
'Labbe, P'
'Ouachee, D'
'Goreaud, M'
'Raveau, B'
_publ_section_title
;
Bronzes with a Tunnel Structure Kx P4 O8 (W O3)2m: The Tenth Member of
the Series - K P8 W40 O136
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 163
_journal_page_last 172
_journal_paper_doi 10.1016/0022-4596(83)90184-6
_journal_volume 50
_journal_year 1983
_chemical_formula_structural 'K P4 W20 O67'
_chemical_formula_sum 'K O67 P4 W20'
_chemical_name_systematic
;
Potassium phosphorus tungsten oxide (1/4/20/67)
;
_space_group_IT_number 13
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 13
_symmetry_space_group_name_Hall '-P 2yc'
_symmetry_space_group_name_H-M 'P 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 91.864(14)
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 19.58899(300)
_cell_length_b 3.7681(2)
_cell_length_c 16.96999(300)
_cell_volume 1251.9
_refine_ls_R_factor_all 0.04
_cod_database_code 1001845
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 4 g 0.19986(3) 0.4614(3) 0.29495(4) 1. 0 d
W2 W6+ 4 g 0.45919(5) 0.4866(2) 0.39891(5) 1. 0 d
W3 W6+ 4 g 0.28959(4) 0.5366(3) 0.49615(4) 1. 0 d
W4 W6+ 4 g 0.37252(4) 0.5188(3) 0.19903(4) 1. 0 d
W5 W6+ 4 g 0.11661(3) 0.5449(3) 0.09010(4) 1. 0 d
K1 K1+ 2 e 0. 0.0070(6) 0.25 0.25 0 d
P1 P5+ 4 g 0.0554(5) 0.396(3) 0.3980(6) 0.5 0 d
P2 P5+ 4 g 0.0542(5) 0.600(3) 0.3979(6) 0.5 0 d
O1 O2- 4 g 0.147(1) 0.460(11) 0.190(2) 0.5 0 d
O2 O2- 4 g 0.139(2) 0.582(13) 0.192(2) 0.5 0 d
O3 O2- 4 g 0.2779(9) 0.472(6) 0.2444(9) 1. 0 d
O4 O2- 4 g 0.231(2) 0.435(11) 0.393(2) 0.5 0 d
O5 O2- 4 g 0.237(2) 0.581(12) 0.393(2) 0.5 0 d
O6 O2- 4 g 0.102(1) 0.425(7) 0.338(1) 0.5 0 d
O7 O2- 4 g 0.105(2) 0.585(12) 0.340(2) 0.5 0 d
O8 O2- 4 g 0.3691(9) 0.501(5) 0.446(1) 1. 0 d
O9 O2- 4 g 0.325(1) 0.444(8) 0.095(1) 0.5 0 d
O10 O2- 4 g 0.328(3) 0.589(14) 0.093(3) 0.5 0 d
O11 O2- 4 g 0.1968(9) 0.490(6) 0.045(1) 1. 0 d
O12 O2- 4 g 0.4553(8) 0.474(5) 0.1505(9) 1. 0 d
O13 O2- 4 g 0.411(1) 0.444(8) 0.298(1) 0.5 0 d
O14 O2- 4 g 0.411(2) 0.596(15) 0.298(3) 0.5 0 d
O15 O2- 4 g 0.0177(8) 0.480(5) 0.1263(9) 1. 0 d
O16 O2- 4 g 0.075(2) 0.40(1) 0.478(2) 0.5 0 d
O17 O2- 4 g 0.070(2) 0.580(9) 0.481(2) 0.5 0 d
O18 O2- 2 b 0.5 0.5 0. 0.5 0 d
O19 O2- 4 g 0.196(2) -0.005(14) 0.303(3) 0.5 0 d
O20 O2- 4 g 0.180(2) -0.003(11) 0.278(2) 0.5 0 d
O21 O2- 4 g 0.463(1) -0.001(8) 0.406(2) 0.5 0 d
O22 O2- 4 g 0.449(2) -0.010(15) 0.388(3) 0.5 0 d
O23 O2- 4 g 0.283(2) 0.007(10) 0.505(2) 0.5 0 d
O24 O2- 4 g 0.278(2) 0.003(9) 0.477(2) 0.5 0 d
O25 O2- 4 g 0.366(2) 0.002(13) 0.182(2) 0.5 0 d
O26 O2- 4 g 0.367(2) 0.005(13) 0.210(3) 0.5 0 d
O27 O2- 4 g 0.120(2) 0.009(10) 0.098(2) 0.5 0 d
O28 O2- 4 g 0.096(2) 0.017(11) 0.078(2) 0.5 0 d
O29 O2- 4 g 0.070(5) -0.010(32) 0.413(6) 0.25 0 d
O30 O2- 4 g 0.050(3) -0.017(17) 0.366(3) 0.25 0 d
K2 K1+ 2 ? -1. -1. -1. 0.25 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 5.650
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1001846.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001846.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001846
loop_
_publ_author_name
'Gabelica-Robert, M'
'Goreaud, M'
'Labbe, P'
'Raveau, B'
_publ_section_title
;
The pyrophosphate Na Fe P2 O7: A cage structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 389
_journal_page_last 395
_journal_paper_doi 10.1016/0022-4596(82)90184-0
_journal_volume 45
_journal_year 1982
_chemical_formula_structural 'Na Fe (P2 O7)'
_chemical_formula_sum 'Fe Na O7 P2'
_chemical_name_systematic
;
Iron(III) sodium diphosphate(V) - HT-form II
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 111.858(13)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.3244(13)
_cell_length_b 7.9045(7)
_cell_length_c 9.5745(15)
_cell_volume 514.5
_refine_ls_R_factor_all 0.04
_cod_database_code 1001846
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Na1 0.01897(47) 0.00226(38) 0.01272(43) 0.02535(51) 0.01093(42) 0.02517(56)
Fe1 0.00454(8) -0.00020(6) 0.00185(7) 0.00411(6) -0.00031(12) 0.00334(5)
P1 0.00389(14) 0.00032(12) 0.00163(11) 0.00399(13) -0.00031(12) 0.00288(14)
P2 0.00405(14) -0.00041(9) 0.00146(11) 0.00437(13) 0.00061(11) 0.00320(14)
O1 0.00446(41) -0.00020(31) 0.00419(39) 0.00620(38) 0.00100(35) 0.01221(51)
O2 0.01294(52) 0.00023(34) 0.00028(38) 0.00643(38) -0.00188(35) 0.00413(42)
O3 0.00606(41) 0.00108(32) 0.00178(36) 0.00608(38) 0.00322(35) 0.00752(47)
O4 0.01294(52) 0.00375(38) 0.00806(43) 0.00953(44) -0.00119(38) 0.00896(47)
O5 0.00530(41) -0.00326(35) 0.00153(36) 0.00918(41) -0.00330(38) 0.00864(47)
O6 0.01291(47) 0.00064(35) 0.00398(39) 0.00665(38) 0.00153(31) 0.00390(42)
O7 0.00932(47) 0.00185(32) 0.00554(39) 0.00541(38) 0.00337(34) 0.00864(47)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 4 e 0.28768(18) 0.47768(18) 0.29340(15) 1. 0 d
Fe1 Fe3+ 4 e 0.25959(3) 0.00883(3) 0.24937(3) 1. 0 d
P1 P5+ 4 e 0.07355(6) 0.25412(5) 0.45559(4) 1. 0 d
P2 P5+ 4 e 0.67295(6) 0.21144(5) 0.45472(5) 1. 0 d
O1 O2- 4 e 0.87705(18) 0.15348(17) 0.44124(16) 1. 0 d
O2 O2- 4 e 0.18939(21) 0.28450(17) 0.62093(14) 1. 0 d
O3 O2- 4 e 0.01146(18) 0.41546(16) 0.36353(15) 1. 0 d
O4 O2- 4 e 0.18136(22) 0.13467(19) 0.39169(16) 1. 0 d
O5 O2- 4 e 0.53313(19) 0.08587(18) 0.35008(15) 1. 0 d
O6 O2- 4 e 0.69212(21) 0.20154(17) 0.61750(14) 1. 0 d
O7 O2- 4 e 0.63560(19) 0.39363(16) 0.39793(15) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Fe3+ 3.000
P5+ 5.000
O2- -2.000
|
1001847.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001847.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001847
loop_
_publ_author_name
'Desgardin, G'
'Robert, C'
'Raveau, B'
_publ_section_title
;
Etude de comportement du thallium dans de nouvelles structures a
tunnels entrecroises: Tl2 Nb6 Ti O18 et Tl2 Ta6 Ti O18
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 621
_journal_page_last 626
_journal_paper_doi 10.1016/0025-5408(78)90187-3
_journal_volume 13
_journal_year 1978
_chemical_formula_structural 'TL2 TA6 TI O18'
_chemical_formula_sum 'O18 Ta6 Ti Tl2'
_chemical_name_systematic 'Titanium hexatantalum dithallium oxide'
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 7.524(4)
_cell_length_b 7.524(4)
_cell_length_c 8.259(8)
_cell_volume 404.9
_exptl_crystal_density_meas 7.6(5)
_refine_ls_R_factor_all 0.05
_cod_database_code 1001847
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 6 i 0.3 -0.3 0.697 0.3333 0 d
Ta1 Ta5+ 6 i 0.168 -0.168 0.1414 1. 0 d
Ti1 Ti4+ 1 b 0. 0. 0.5 1. 0 d
O1 O2- 6 i 0.449 -0.449 0.163 1. 0 d
O2 O2- 6 i 0.854 -0.854 0.125 1. 0 d
O3 O2- 6 i 0.121 -0.121 0.349 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Ta5+ 5.000
Ti4+ 4.000
O2- -2.000
|
1001848.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001848.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001848
loop_
_publ_author_name
'Desgardin, G'
'Robert, C'
'Raveau, B'
_publ_section_title
;
Etude de comportement du thallium dans de nouvelles structures a
tunnels entrecroises: Tl2 Nb6 Ti O18 et Tl2 Ta6 Ti O18
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 621
_journal_page_last 626
_journal_paper_doi 10.1016/0025-5408(78)90187-3
_journal_volume 13
_journal_year 1978
_chemical_formula_structural 'TL2 TA6 TI O18'
_chemical_formula_sum 'O18 Ta6 Ti Tl2'
_chemical_name_systematic 'Dithallium hexatantalum titanium oxide'
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 7.524(4)
_cell_length_b 7.524(4)
_cell_length_c 8.259(8)
_cell_volume 404.9
_exptl_crystal_density_meas 7.6(5)
_refine_ls_R_factor_all 0.06
_cod_database_code 1001848
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 6 i 0.366 -0.366 0.697 0.3333 0 d
Ta1 Ta5+ 6 i 0.1686 -0.1686 0.141 1. 0 d
Ti1 Ti4+ 1 b 0. 0. 0.5 1. 0 d
O1 O2- 6 i 0.445 -0.445 0.157 1. 0 d
O2 O2- 6 i 0.851 -0.851 0.131 1. 0 d
O3 O2- 6 i 0.12 -0.12 0.348 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Ta5+ 5.000
Ti4+ 4.000
O2- -2.000
|
1001849.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001849.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001849
loop_
_publ_author_name
'Desgardin, G'
'Robert, C'
'Raveau, B'
_publ_section_title
;
Etude de comportement du thallium dans de nouvelles structures a
tunnels entrecroises: Tl2 Nb6 Ti O18 et Tl2 Ta6 Ti O18
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 621
_journal_page_last 626
_journal_paper_doi 10.1016/0025-5408(78)90187-3
_journal_volume 13
_journal_year 1978
_chemical_formula_structural 'TL2 NB6 TI O18'
_chemical_formula_sum 'Nb6 O18 Ti Tl2'
_chemical_name_systematic 'Titanium hexaniobium dithallium oxide'
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 7.537(4)
_cell_length_b 7.537(4)
_cell_length_c 8.224(8)
_cell_volume 404.6
_exptl_crystal_density_meas 5.42(5)
_refine_ls_R_factor_all 0.08
_cod_database_code 1001849
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 6 i 0.308 -0.308 0.705 0.3333 0 d
Nb1 Nb5+ 6 i 0.1665 -0.1665 0.1491 1. 0 d
Ti1 Ti4+ 1 b 0. 0. 0.5 1. 0 d
O1 O2- 6 i 0.454 -0.454 0.169 1. 0 d
O2 O2- 6 i 0.86 -0.86 0.1 1. 0 d
O3 O2- 6 i 0.14 -0.14 0.36 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Nb5+ 5.000
Ti4+ 4.000
O2- -2.000
|
1001850.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001850.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001850
loop_
_publ_author_name
'Desgardin, G'
'Robert, C'
'Raveau, B'
_publ_section_title
;
Etude de comportement du thallium dans de nouvelles structures a
tunnels entrecroises: Tl2 Nb6 Ti O18 et Tl2 Ta6 Ti O18
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 621
_journal_page_last 626
_journal_paper_doi 10.1016/0025-5408(78)90187-3
_journal_volume 13
_journal_year 1978
_chemical_formula_structural 'TL2 NB6 TI O18'
_chemical_formula_sum 'Nb6 O18 Ti Tl2'
_chemical_name_systematic 'Titanium hexaniobium dithallium oxide'
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 7.537(4)
_cell_length_b 7.537(4)
_cell_length_c 8.224(8)
_cell_volume 404.6
_exptl_crystal_density_meas 5.42(5)
_refine_ls_R_factor_all 0.08
_cod_database_code 1001850
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 6 i 0.358 -0.358 0.705 0.3333 0 d
Nb1 Nb5+ 6 i 0.167 -0.167 0.1504 1. 0 d
Ti1 Ti4+ 1 b 0. 0. 0.5 1. 0 d
O1 O2- 6 i 0.455 -0.455 0.169 1. 0 d
O2 O2- 6 i 0.854 -0.854 0.1 1. 0 d
O3 O2- 6 i 0.141 -0.141 0.36 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Nb5+ 5.000
Ti4+ 4.000
O2- -2.000
|
1001851.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001851.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001851
loop_
_publ_author_name
'Fernandez, H G'
'Gasperin, M'
'Freymann, R'
_publ_section_title
;
Cristallochimie - etude structurale, chimique et par spectrographie
infrarouge du complexe par transfert de charge (S8)3 (S4 (N H)4)
;
_journal_coden_ASTM CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first 1393
_journal_page_last 1396
_journal_volume 292
_journal_year 1981
_chemical_formula_structural '(S8)3 (S4 (N H)4)'
_chemical_formula_sum 'H4 N4 S28'
_chemical_name_systematic
;
Tris(octasulfur) tetraimidotetrasulfur - $-gamma
;
_space_group_IT_number 13
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 13
_symmetry_space_group_name_Hall '-P 2yac'
_symmetry_space_group_name_H-M 'P 1 2/n 1'
_cell_angle_alpha 90
_cell_angle_beta 112.49(2)
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 8.440(3)
_cell_length_b 13.034(4)
_cell_length_c 8.203(3)
_cell_volume 833.8
_exptl_crystal_density_meas 1.98
_refine_ls_R_factor_all 0.039
_cod_database_code 1001851
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2-x,y,1/2-z
1/2+x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
S1 S0 4 g 0.4577(1) 0.8935(1) 0.1504(1) 0.875 0 d
N1 N0 4 g 0.4577(1) 0.8935(1) 0.1504(1) 0.125 1 d
S2 S0 4 g 0.1193(1) 0.7976(1) 0.1992(1) 0.875 0 d
N2 N0 4 g 0.1193(1) 0.7976(1) 0.1992(1) 0.125 1 d
S3 S0 4 g -0.0224(1) 0.0308(1) 0.2203(2) 0.875 0 d
N3 N0 4 g -0.0224(1) 0.0308(1) 0.2203(2) 0.125 1 d
S4 S0 4 g 0.3193(2) 0.1271(1) 0.1702(2) 0.875 0 d
N4 N0 4 g 0.3193(2) 0.1271(1) 0.1702(2) 0.125 1 d
S5 S0 4 g 0.8401(1) 0.5793(1) 0.0292(1) 0.875 0 d
N5 N0 4 g 0.8401(1) 0.5793(1) 0.0292(1) 0.125 1 d
S6 S0 4 g 0.7130(1) 0.4430(1) -0.0322(1) 0.875 0 d
N6 N0 4 g 0.7130(1) 0.4430(1) -0.0322(1) 0.125 1 d
S7 S0 4 g 0.8239(1) 0.3458(1) 0.1757(1) 0.875 0 d
N7 N0 4 g 0.8239(1) 0.3458(1) 0.1757(1) 0.125 1 d
S8 S0 4 g 0.6996(1) 0.6769(1) 0.1156(1) 0.875 0 d
N8 N0 4 g 0.6996(1) 0.6769(1) 0.1156(1) 0.125 1 d
H1 H0 4 g -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
S0 0.000
N0 0.000
H0 0.000
|
1001852.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001852.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001852
loop_
_publ_author_name
'Leclaire, A'
'Monier, J C'
'Raveau, B'
_publ_section_title
;
A molybdosilicophosphate with an intersecting - tunnel structure, which
exhibits ion - exchange properties, a Mo3 P5.8 Si2 O25 (A = Rb, Tl)
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 180
_journal_page_last 185
_journal_volume 40
_journal_year 1984
_chemical_formula_structural 'Rb (Mo3 P5.8 Si2 O25)'
_chemical_formula_sum 'Mo3 O25 P5.8 Rb Si2'
_chemical_name_systematic 'Rubidium molybdophosphatosilicate *'
_space_group_IT_number 163
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 163
_symmetry_space_group_name_Hall '-P 3 2c'
_symmetry_space_group_name_H-M 'P -3 1 c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 8.2905(10)
_cell_length_b 8.2905(10)
_cell_length_c 17.4390(23)
_cell_volume 1038.0
_refine_ls_R_factor_all 0.031
_cod_database_code 1001852
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,1/2+z
-x,y-x,1/2+z
x-y,-y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,1/2-z
x,x-y,1/2-z
y-x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo4+ 4 f 0.3333 -0.3333 0.02239(3) 1. 0 d
Mo2 Mo4+ 2 d -0.3333 0.3333 0.25 1. 0 d
Rb1 Rb1+ 2 c 0.3333 -0.3333 0.25 1. 0 d
P1 P5+ 12 i 0.37854(12) 0.32971(16) 0.11067(5) 0.97 0 d
Si1 Si4+ 4 e 0. 0. 0.09078(10) 1. 0 d
O1 O2- 12 i 0.11371(44) -0.40782(46) 0.09504(20) 1. 0 d
O2 O2- 12 i -0.18867(47) 0.24728(46) 0.45370(18) 1. 0 d
O3 O2- 12 i 0.46868(146) 0.33401(203) 0.18721(37) 1. 0 d
O4 O2- 2 b 0. 0. 0. 1. 0 d
O5 O2- 12 i 0.03300(41) -0.16308(39) 0.12389(20) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 4.000
Rb1+ 1.000
P5+ 5.000
Si4+ 4.000
O2- -2.000
|
1001853.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001853.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001853
loop_
_publ_author_name
'Leclaire, A'
'Monier, J R'
'Raveau, B'
_publ_section_title
;
A molybdosilicophosphate with an intersecting - tunnel structure, which
exhibits ion - exchange properties, a Mo3 P5.8 Si2 O25 (A = Rb, Tl)
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 180
_journal_page_last 185
_journal_volume 40
_journal_year 1984
_chemical_formula_structural 'Tl (Mo3 P5.8 Si2 O25)'
_chemical_formula_sum 'Mo3 O25 P5.8 Si2 Tl'
_chemical_name_systematic 'Thallium molybdosilicophosphate *'
_space_group_IT_number 163
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 163
_symmetry_space_group_name_Hall '-P 3 2c'
_symmetry_space_group_name_H-M 'P -3 1 c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 8.2832(5)
_cell_length_b 8.2832(5)
_cell_length_c 17.4343(10)
_cell_volume 1035.9
_refine_ls_R_factor_all 0.054
_cod_database_code 1001853
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,1/2+z
-x,y-x,1/2+z
x-y,-y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,1/2-z
x,x-y,1/2-z
y-x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo4+ 4 f 0.3333 -0.3333 0.02220(7) 1. 0 d
Mo2 Mo4+ 2 d -0.3333 0.3333 0.25 1. 0 d
Tl1 Tl1+ 2 c 0.3333 -0.3333 0.25 1. 0 d
P1 P5+ 12 i 0.37818(34) 0.32978(46) 0.11045(10) 0.97 0 d
Si1 Si4+ 4 e 0. 0. 0.09101(2) 1. 0 d
O1 O2- 12 i 0.11354(119) -0.40731(124) 0.09473(48) 1. 0 d
O2 O2- 12 i -0.19013(125) 0.24785(129) 0.45347(50) 1. 0 d
O3 O2- 12 i 0.46868(146) 0.33401(203) 0.18721(37) 1. 0 d
O4 O2- 2 b 0. 0. 0. 1. 0 d
O5 O2- 12 i 0.03358(105) -0.16436(106) 0.12344(43) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 4.000
Tl1+ 1.000
P5+ 5.000
Si4+ 4.000
O2- -2.000
|
1001854.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001854.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001854
loop_
_publ_author_name
'Michel, C'
'Er-Rakho, L'
'Raveau, B'
_publ_section_title
;
The oxygen defect perovskite Ba La4 Cu5 O13.4, a metallic conductor
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 667
_journal_page_last 671
_journal_paper_doi 10.1016/0025-5408(85)90144-8
_journal_volume 20
_journal_year 1985
_chemical_formula_structural 'Ba La4 Cu5 O13.4'
_chemical_formula_sum 'Ba Cu5 La4 O13.4'
_chemical_name_systematic
;
Barium tetralanthanum pentacopper 13.4-oxide
;
_space_group_IT_number 83
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 83
_symmetry_space_group_name_Hall '-P 4'
_symmetry_space_group_name_H-M 'P 4/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 8.644(4)
_cell_length_b 8.644(4)
_cell_length_c 3.867(3)
_cell_volume 288.9
_exptl_crystal_density_meas 7.05
_refine_ls_R_factor_all 0.083
_cod_database_code 1001854
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,z
y,-x,z
-x,-y,-z
x,y,-z
y,-x,-z
-y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 1 d 0.5 0.5 0.5 0.2 0 d
La1 La3+ 1 d 0.5 0.5 0.5 0.8 0 d
Ba2 Ba2+ 4 k 0.124(1) 0.277(1) 0.5 0.2 0 d
La2 La3+ 4 k 0.124(1) 0.277(1) 0.5 0.8 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu3+ 4 j 0.415(3) 0.168(2) 0. 1. 0 d
O1 O2- 1 b 0. 0. 0.5 0.893 0 d
O2 O2- 2 e 0. 0.5 0. 0.893 0 d
O3 O2- 4 j 0.261(7) 0.384(8) 0. 0.893 0 d
O4 O2- 4 j 0.229(8) 0.063(6) 0. 0.893 0 d
O5 O2- 4 k 0.428(10) 0.155(6) 0.5 0.893 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
La3+ 3.000
Cu3+ 2.560
O2- -2.000
|
1001855.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001855.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001855
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
A mixed-valence niobium phosphate with an empty nasicon structure: Nb2
(P O4)3
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 699
_journal_page_last 701
_journal_volume 45
_journal_year 1989
_chemical_formula_structural 'Nb2 (P O4)3'
_chemical_formula_sum 'Nb2 O12 P3'
_chemical_name_systematic 'Niobium(IV) niobium(V) phosphate(V)'
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 8.6974(7)
_cell_length_b 8.6974(7)
_cell_length_c 22.12299(200)
_cell_volume 1449.3
_refine_ls_R_factor_all 0.0347
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1001855
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb4+ 12 c 0. 0. 0.14131(3) 1. 0 d
P1 P5+ 18 e 0.2821(2) 0. 0.25 1. 0 d
O1 O2- 36 f 0.1692(5) -0.0289(6) 0.1943(2) 1. 0 d
O2 O2- 36 f 0.2012(6) 0.1704(6) 0.0916(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb4+ 4.500
P5+ 5.000
O2- -2.000
|
1001856.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001856.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001856
loop_
_publ_author_name
'Choisnet, J'
'Rulmont, A'
'Tarte, P'
_publ_section_title
;
Ordering phenomena in the Li Sb O3 type structure: The new mixed
tellurates Li2 Ti Te O6 and Li2 Sn Te O6
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 272
_journal_page_last 278
_journal_paper_doi 10.1016/0022-4596(89)90292-2
_journal_volume 82
_journal_year 1989
_chemical_formula_structural 'Li2 Ti (Te O6)'
_chemical_formula_sum 'Li2 O6 Te Ti'
_chemical_name_systematic 'Dilithium titanium hexaoxotellurate'
_space_group_IT_number 34
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 34
_symmetry_space_group_name_Hall 'P 2 -2n'
_symmetry_space_group_name_H-M 'P n n 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.072(1)
_cell_length_b 4.903(1)
_cell_length_c 8.402(2)
_cell_volume 208.9
_refine_ls_R_factor_all 0.038
_cod_database_code 1001856
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 2 a 0. 0. 0.723(7) 1. 0 d
Li2 Li1+ 2 b 0. 0.5 0.790(6) 1. 0 d
Te1 Te6+ 2 a 0. 0. 0.1057(7) 0.94 0 d
Ti2 Ti4+ 2 a 0. 0. 0.1057(7) 0.06 0 d
Te2 Te6+ 2 b 0. 0.5 0.4026(7) 0.06 0 d
Ti1 Ti4+ 2 b 0. 0.5 0.4026(7) 0.94 0 d
O1 O2- 4 c 0.166(2) 0.254(4) 0.257(3) 1. 0 d
O2 O2- 4 c 0.669(2) 0.207(1) 0.078(4) 1. 0 d
O3 O2- 4 c 0.829(4) 0.793(2) 0.938(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Te6+ 6.000
Ti4+ 4.000
O2- -2.000
|
1001857.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001857.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001857
loop_
_publ_author_name
'Benmoussa, A'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Structure of mixed-valent titanium silicophosphates, K Ti3 P6 Si2 O25
and Cs Ti3 P6 Si2 O25
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 936
_journal_page_last 938
_journal_volume 47
_journal_year 1991
_chemical_formula_structural 'K Ti3 (Si2 P6 O25)'
_chemical_formula_sum 'K O25 P6 Si2 Ti3'
_chemical_name_systematic
;
Potassium titanium disilicohexaphosphate (1/3/1)
;
_space_group_IT_number 163
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 163
_symmetry_space_group_name_Hall '-P 3 2c'
_symmetry_space_group_name_H-M 'P -3 1 c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 8.2648(9)
_cell_length_b 8.2648(9)
_cell_length_c 17.03799(100)
_cell_volume 1007.9
_refine_ls_R_factor_all 0.036
_cod_database_code 1001857
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,1/2+z
-x,y-x,1/2+z
x-y,-y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,1/2-z
x,x-y,1/2-z
y-x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 2 c 0.3333 0.6667 0.25 1. 0 d
Ti1 Ti4+ 4 f 0.3333 0.6667 0.02516(4) 1. 0 d
Ti2 Ti4+ 2 d 0.6667 0.3333 0.25 1. 0 d
P1 P5+ 12 i 0.38255(8) 0.3315(1) 0.11022(4) 1. 0 d
Si1 Si4+ 4 e 0. 0. 0.09281(9) 1. 0 d
O1 O2- 12 i 0.1190(3) 0.5991(3) 0.0953(2) 1. 0 d
O2 O2- 12 i 0.8132(3) 0.2566(3) 0.4576(1) 1. 0 d
O3 O2- 12 i 0.4784(3) 0.3386(4) 0.1865(1) 1. 0 d
O4 O2- 2 b 0. 0. 0. 1. 0 d
O5 O2- 12 i 0.0235(3) 0.8310(3) 0.1264(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Ti4+ 3.500
P5+ 5.000
Si4+ 4.000
O2- -2.000
|
1001858.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001858.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001858
loop_
_publ_author_name
'Benmoussa, A'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Structure of mixed-valent titanium silicophosphates, K Ti3 P6 Si2 O25
and Cs Ti3 P6 Si2 O25
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 936
_journal_page_last 938
_journal_volume 47
_journal_year 1991
_chemical_formula_structural 'Cs Ti3 (Si2 P6 O25)'
_chemical_formula_sum 'Cs O25 P6 Si2 Ti3'
_chemical_name_systematic
;
Caesium titanium disilicohexaphosphate (1/3/1)
;
_space_group_IT_number 163
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 163
_symmetry_space_group_name_Hall '-P 3 2c'
_symmetry_space_group_name_H-M 'P -3 1 c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 8.2145(6)
_cell_length_b 8.2145(6)
_cell_length_c 17.24899(100)
_cell_volume 1008.0
_refine_ls_R_factor_all 0.034
_cod_database_code 1001858
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,1/2+z
-x,y-x,1/2+z
x-y,-y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,1/2-z
x,x-y,1/2-z
y-x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 2 c 0.3333 0.6667 0.25 1. 0 d
Ti1 Ti4+ 4 f 0.3333 0.6667 0.02293(4) 1. 0 d
Ti2 Ti4+ 2 d 0.6667 0.3333 0.25 1. 0 d
P1 P5+ 12 i 0.38368(8) 0.3311(1) 0.10965(4) 1. 0 d
Si1 Si4+ 4 e 0. 0. 0.09176(8) 1. 0 d
O1 O2- 12 i 0.1147(3) 0.5926(3) 0.0906(1) 1. 0 d
O2 O2- 12 i 0.8056(3) 0.2473(3) 0.4552(1) 1. 0 d
O3 O2- 12 i 0.4789(3) 0.3420(4) 0.1861(1) 1. 0 d
O4 O2- 2 b 0. 0. 0. 1. 0 d
O5 O2- 12 i 0.0278(3) 0.8322(3) 0.1259(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Ti4+ 3.500
P5+ 5.000
Si4+ 4.000
O2- -2.000
|
1001859.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001859.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001859
loop_
_publ_author_name
'Costentin, G'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
A niobium phosphate with a tunnel structure: Ca0.5Cs2Nb6P3O24
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 279
_journal_page_last 284
_journal_paper_doi 10.1016/0022-4596(91)90143-6
_journal_volume 90
_journal_year 1991
_chemical_formula_structural 'Ca0.504 Cs2 (Nb6 P3 O24)'
_chemical_formula_sum 'Ca0.504 Cs2 Nb6 O24 P3'
_chemical_name_systematic 'Calcium caesium niobiophosphate *'
_space_group_IT_number 155
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall 'R 3 2"'
_symmetry_space_group_name_H-M 'R 3 2 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 13.3799(9)
_cell_length_b 13.3799(9)
_cell_length_c 10.3713(10)
_cell_volume 1607.9
_refine_ls_R_factor_all 0.034
_cod_original_sg_symbol_H-M 'R 3 2 H'
_cod_original_formula_sum 'Ca.504 Cs2 Nb6 O24 P3'
_cod_database_code 1001859
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,-z
x-y,-y,-z
-x,y-x,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 18 f 0.3587(1) 0.3353(1) 0.2211(2) 0.333 0 d
Nb1 Nb5+ 18 f 0.52097(2) 0.16219(2) 0.01378(3) 1. 0 d
P1 P5+ 9 d 0.22882(9) 0. 0. 1. 0 d
O1 O2- 18 f 0.1486(2) 0.9776(3) 0.1159(2) 1. 0 d
O2 O2- 9 e 0.1800(3) 0. 0.5 1. 0 d
O3 O2- 18 f 0.3459(2) 0.1075(2) 0.0254(3) 1. 0 d
O4 O2- 9 d 0.4746(3) 0. 0. 1. 0 d
O5 O2- 18 f 0.6770(2) 0.2174(2) 0.0300(3) 1. 0 d
Ca1 Ca2+ 3 a 0. 0. 0. 0.504 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Nb5+ 4.999
P5+ 5.000
O2- -2.000
Ca2+ 2.000
|
1001860.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001860.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001860
loop_
_publ_author_name
'Benabbas, A'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title 'Single-crystal structure of K3 Nb8 O21'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 439
_journal_page_last 441
_journal_volume 49
_journal_year 1993
_chemical_formula_structural 'K3 (Nb8 O21)'
_chemical_formula_sum 'K3 Nb8 O21'
_chemical_name_systematic 'Tripotassium tecto-octaniobate'
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 9.1584(5)
_cell_length_b 9.1584(5)
_cell_length_c 12.0404(4)
_cell_volume 874.6
_refine_ls_R_factor_all 0.044
_cod_database_code 1001860
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 4 d 0.6667 0.3333 0. 1. 0 d
Nb2 Nb5+ 12 k 0.24888(3) 0.24888(3) 0.09468(2) 1. 0 d
K1 K1+ 6 g 0.5938(1) 0.5938(1) 0.25 1. 0 d
O1 O2- 24 l 0.4818(2) 0.3143(2) 0.0958(2) 1. 0 d
O2 O2- 12 k 0.2006(3) 0. 0.0740(2) 1. 0 d
O3 O2- 6 g 0.2070(4) 0.2070(4) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 4.875
K1+ 1.000
O2- -2.000
|
1001861.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001861.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001861
loop_
_publ_author_name
'Borel, M M'
'Chardon, J'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Structure of a new siliconiobate K6.5 Ca0.75 Nb14 Si4 O47
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 570
_journal_page_last 571
_journal_volume 49
_journal_year 1993
_chemical_formula_structural 'K6.5 Ca0.75 (Si4 Nb14 O47)'
_chemical_formula_sum 'Ca0.75 K6.5 Nb14 O47 Si4'
_chemical_name_systematic 'Potassium calcium siliconiobate *'
_space_group_IT_number 193
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 193
_symmetry_space_group_name_Hall '-P 6c 2'
_symmetry_space_group_name_H-M 'P 63/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 9.046(1)
_cell_length_b 9.046(1)
_cell_length_c 27.883(1)
_cell_volume 1976.0
_refine_ls_R_factor_all 0.028
_cod_original_formula_sum 'Ca.75 K6.5 Nb14 O47 Si4'
_cod_database_code 1001861
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 12 k 0.24520(7) 0. 0.04437(2) 1. 0 d
Nb2 Nb5+ 12 k 0.23777(6) 0. 0.18222(2) 1. 0 d
Nb3 Nb5+ 4 d 0.3333 0.6667 0. 1. 0 d
Si1 Si4+ 8 h 0.3333 0.6667 0.19176(7) 1. 0 d
K1 K1+ 12 k 0.5924(2) 0. 0.10739(6) 1. 0 d
K2 K1+ 6 g 0.6018(6) 0. 0.25 0.1667 0 d
Ca1 Ca2+ 6 g 0.6018(6) 0. 0.25 0.25 0 d
O1 O2- 12 k 0.2172(5) 0. 0.1106(2) 1. 0 d
O2 O2- 6 g 0.2752(8) 0. 0.25 1. 0 d
O3 O2- 12 k 0.1973(5) 0. 0.5328(2) 1. 0 d
O4 O2- 12 k 0.1744(5) 0. 0.6862(2) 1. 0 d
O5 O2- 4 c 0.3333 0.6667 0.25 1. 0 d
O6 O2- 24 l 0.1817(4) 0.4856(4) 0.1731(1) 1. 0 d
O7 O2- 24 l 0.1684(4) 0.4815(4) 0.4584(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Si4+ 4.000
K1+ 1.000
Ca2+ 2.000
O2- -2.000
|
1001862.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001862.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001862
loop_
_publ_author_name
'Costentin, G'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
A large family of niobium phosphates with the Ca0.5 Cs2 Nb6 P3 O24
structure
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 301
_journal_page_last 307
_journal_paper_doi 10.1016/0025-5408(91)90025-H
_journal_volume 26
_journal_year 1991
_chemical_formula_structural 'Na Rb2 (Nb6 P3 O24)'
_chemical_formula_sum 'Na Nb6 O24 P3 Rb2'
_chemical_name_systematic
;
Sodium dirubidium tecto-hexaniobotriphosphate(V)
;
_space_group_IT_number 155
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall 'R 3 2"'
_symmetry_space_group_name_H-M 'R 3 2 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 13.3518(5)
_cell_length_b 13.3518(5)
_cell_length_c 10.3415(5)
_cell_volume 1596.6
_refine_ls_R_factor_all 0.048
_cod_original_sg_symbol_H-M 'R 3 2 H'
_cod_database_code 1001862
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,-z
x-y,-y,-z
-x,y-x,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 18 f 0.3607(5) 0.3332(6) 0.2274(9) 0.333 0 d
Na1 Na1+ 3 a 0. 0. 0. 1. 0 d
Nb1 Nb5+ 18 f 0.52159(6) 0.16187(6) 0.01413(8) 1. 0 d
P1 P5+ 9 d 0.2296(3) 0. 0. 1. 0 d
O1 O2- 18 f 0.1462(6) 0.9754(6) 0.1153(7) 1. 0 d
O2 O2- 9 e 0.1528(9) 0. 0.5 1. 0 d
O3 O2- 18 f 0.3450(6) 0.1071(6) 0.0274(8) 1. 0 d
O4 O2- 9 d 0.4748(9) 0. 0. 1. 0 d
O5 O2- 18 f 0.6782(6) 0.2182(6) 0.0316(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Na1+ 1.000
Nb5+ 5.000
P5+ 5.000
O2- -2.000
|
1001863.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001863.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001863
loop_
_publ_author_name
'Guesdon, A'
'Leclaire, A'
'Borel, M M'
'Raveau, B'
_publ_section_title
;
Significant structural disorganization in alkaline molybdenum(V)
aluminophosphates
;
_journal_coden_ASTM CMATEX
_journal_name_full 'Chemistry of Materials (1,1989-'
_journal_page_first 1873
_journal_page_last 1878
_journal_paper_doi 10.1021/cm00058a018
_journal_volume 7
_journal_year 1995
_chemical_formula_structural 'K2 Cs7 (Mo9 Al3 P11 O59)'
_chemical_formula_sum 'Al3 Cs7 K2 Mo9 O59 P11'
_chemical_name_systematic
;
Dipotassium heptacaesium tecto-nonamolybdo(V)trialumoundecaphosphate(V)
;
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 176
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 16.952(2)
_cell_length_b 16.952(2)
_cell_length_c 11.833(1)
_cell_volume 2944.9
_refine_ls_R_factor_all 0.043
_cod_database_code 1001863
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 12 i 0.14585(8) 0.52661(9) 0.4524(1) 0.333 0 d
Cs1 Cs1+ 12 i 0.14585(8) 0.52661(9) 0.4524(1) 0.667 0 d
Cs2 Cs1+ 12 i 0.02728(9) 0.1981(1) 0.2632(4) 0.5 0 d
Mo1 Mo5+ 6 h 0.27303(8) 0.44149(8) 0.25 1. 0 d
Mo2 Mo5+ 12 i 0.27964(6) 0.23429(6) 0.36063(9) 1. 0 d
P1 P5+ 6 h 0.4486(3) 0.4133(3) 0.25 1. 0 d
P2 P5+ 12 i 0.3785(2) 0.1285(2) 0.4822(2) 1. 0 d
P3 P5+ 4 f 0.6667 0.3333 0.7135(9) 0.5 0 d
P4 P5+ 4 f 0.3333 0.6667 0.700(1) 0.5 0 d
Al1 Al3+ 6 h 0.4871(3) 0.1557(3) 0.25 1. 0 d
O1 O2- 6 h 0.1615(8) 0.4079(8) 0.25 1. 0 d
O2 O2- 6 h 0.3193(8) 0.5756(9) 0.25 1. 0 d
O3 O2- 6 h 0.2548(7) 0.3115(7) 0.25 1. 0 d
O4 O2- 12 i 0.2869(5) 0.4478(5) 0.4209(7) 1. 0 d
O5 O2- 6 h 0.4139(7) 0.4826(7) 0.25 1. 0 d
O6 O2- 12 i 0.1704(6) 0.1495(6) 0.3772(9) 1. 0 d
O7 O2- 12 i 0.2720(5) 0.3037(5) 0.5025(8) 1. 0 d
O8 O2- 12 i 0.3412(5) 0.1936(5) 0.4767(8) 1. 0 d
O9 O2- 6 h 0.3192(8) 0.1776(8) 0.25 1. 0 d
O10 O2- 12 i 0.4147(5) 0.3543(5) 0.3554(7) 1. 0 d
O11 O2- 6 h 0.5533(8) 0.4684(9) 0.25 1. 0 d
O12 O2- 12 i 0.4299(6) 0.1317(6) 0.3765(8) 1. 0 d
O13 O2- 4 f 0.6667 0.3333 0.587(3) 0.5 0 d
O14 O2- 6 h 0.3039(9) 0.5738(9) 0.75 1. 0 d
O15 O2- 4 f 0.3333 0.6667 0.573(4) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Cs1+ 1.000
Mo5+ 5.000
P5+ 5.000
Al3+ 3.000
O2- -2.000
|
1004000.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004000
loop_
_publ_author_name
'Jin, Song'
'Zhou, Ran'
'Scheuer, Ellen M.'
'Adamchuk, Jennifer'
'Rayburn, Lori L.'
'DiSalvo, Francis J.'
_publ_contact_author
;
Prof. Francis J. DiSalvo
Department of Chemistry and Chemical Biology
Cornell University
Ithaca, NY 14853
;
_publ_contact_author_email fjd3@cornell.edu
_publ_contact_author_fax 607-255-4137
_publ_contact_author_phone 607-255-7238
_publ_section_title
;
Synthesis, Characterization, and Ligand Exchange Studies of W~6~S~8~L~6~
Cluster Compounds
;
_journal_issue 12
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2666
_journal_page_last 2674
_journal_paper_doi 10.1021/ic001314q
_journal_volume 40
_journal_year 2001
_chemical_formula_moiety 'W6 S8 (CH5N)6'
_chemical_formula_sum 'C6 H30 N6 S8 W6'
_chemical_formula_weight 1545.94
_chemical_melting_point ?
_chemical_name_common 'Tungsten sulfide cluster with'
_chemical_name_systematic
;
octakis(mu!3$-sulfido)-hexakis(methylamine)-hexa-tungsten
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 103.7320(10)
_cell_angle_beta 116.6220(10)
_cell_angle_gamma 106.2650(10)
_cell_formula_units_Z 1
_cell_length_a 9.0847(5)
_cell_length_b 9.1602(5)
_cell_length_c 9.5660(5)
_cell_measurement_reflns_used ?
_cell_measurement_temperature 173(2)
_cell_measurement_theta_max ?
_cell_measurement_theta_min ?
_cell_volume 619.10(6)
_computing_cell_refinement 'Bruker SAINT'
_computing_data_collection 'BRUKER SMART'
_computing_data_reduction SHELXTL
_computing_molecular_graphics SHELXTL
_computing_publication_material SHELXTL
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature 173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type ?
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0331
_diffrn_reflns_av_sigmaI/netI 0.0392
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 4234
_diffrn_reflns_theta_full 24.71
_diffrn_reflns_theta_max 24.71
_diffrn_reflns_theta_min 2.56
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number ?
_exptl_absorpt_coefficient_mu 28.438
_exptl_absorpt_correction_T_max 1
_exptl_absorpt_correction_T_min 0.074905
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details ?
_exptl_crystal_colour black
_exptl_crystal_density_diffrn 4.147
_exptl_crystal_density_meas ?
_exptl_crystal_density_method .
_exptl_crystal_description plate
_exptl_crystal_F_000 680
_exptl_crystal_size_max 0.4
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.1
_refine_diff_density_max 2.921
_refine_diff_density_min -5.048
_refine_diff_density_rms 0.652
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.097
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 121
_refine_ls_number_reflns 1987
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.097
_refine_ls_R_factor_all 0.0470
_refine_ls_R_factor_gt 0.0444
_refine_ls_shift/su_max 0.006
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1222
_refine_ls_wR_factor_ref 0.1239
_reflns_number_gt 1789
_reflns_number_total 1987
_reflns_threshold_expression >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M P-1
_cod_database_code 1004000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.97011(6) 0.77966(6) 0.41202(6) 0.0086(2) Uani 1 1 d . . .
W2 W 0.89130(6) 0.98906(6) 0.27547(6) 0.0086(2) Uani 1 1 d . . .
W3 W 0.76642(6) 0.91450(6) 0.46528(6) 0.0085(2) Uani 1 1 d . . .
S5 S 0.7108(4) 1.1175(4) 0.3413(4) 0.0137(7) Uani 1 1 d . . .
S4 S 0.6591(4) 0.7105(4) 0.1837(4) 0.0163(7) Uani 1 1 d . . .
S6 S 1.0930(4) 0.8690(4) 0.2456(4) 0.0127(7) Uani 1 1 d . . .
S7 S 0.8608(4) 0.7279(4) 0.5959(4) 0.0147(7) Uani 1 1 d . . .
N1 N 0.9158(14) 0.5077(13) 0.2976(13) 0.020(2) Uani 1 1 d . . .
H1A H 1.009(10) 0.5026(14) 0.350(6) 0.025 Uiso 1 1 calc R . .
H1B H 0.846(8) 0.454(6) 0.315(2) 0.025 Uiso 1 1 calc R . .
N2 N 0.7514(13) 0.9588(13) -0.0043(12) 0.016(2) Uani 1 1 d . . .
H2A H 0.671(9) 0.981(3) -0.025(3) 0.019 Uiso 1 1 calc R . .
H2B H 0.820(8) 1.022(7) -0.0109(14) 0.019 Uiso 1 1 calc R . .
N3 N 0.4802(13) 0.8050(13) 0.4117(12) 0.016(2) Uani 1 1 d . . .
H3A H 0.4877(14) 0.851(5) 0.503(9) 0.019 Uiso 1 1 calc R . .
H3B H 0.416(7) 0.834(3) 0.339(7) 0.019 Uiso 1 1 calc R . .
C1 C 0.8424(17) 0.4249(16) 0.1118(14) 0.020(3) Uani 1 1 d . . .
H1B H 0.8249 0.3086 0.0814 0.030 Uiso 1 1 calc R . .
H1C H 0.9296 0.4852 0.0880 0.030 Uiso 1 1 calc R . .
H1D H 0.7243 0.4259 0.0432 0.030 Uiso 1 1 calc R . .
C2 C 0.6814(18) 0.7909(19) -0.1366(15) 0.030(4) Uani 1 1 d . . .
H2B H 0.6252 0.7916 -0.2509 0.045 Uiso 1 1 calc R . .
H2C H 0.5892 0.7079 -0.1332 0.045 Uiso 1 1 calc R . .
H2D H 0.7833 0.7618 -0.1137 0.045 Uiso 1 1 calc R . .
C3 C 0.3792(17) 0.6218(17) 0.3483(17) 0.025(3) Uani 1 1 d . . .
H3B H 0.2586 0.5943 0.3317 0.037 Uiso 1 1 calc R . .
H3C H 0.4492 0.5851 0.4329 0.037 Uiso 1 1 calc R . .
H3D H 0.3629 0.5645 0.2382 0.037 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.0055(3) 0.0094(4) 0.0077(3) 0.0008(2) 0.0036(2) 0.0016(2)
W2 0.0050(3) 0.0118(4) 0.0062(3) 0.0019(2) 0.0031(2) 0.0021(3)
W3 0.0035(3) 0.0109(4) 0.0083(3) 0.0020(2) 0.0035(2) 0.0013(2)
S5 0.0094(14) 0.0211(17) 0.0149(15) 0.0087(13) 0.0079(12) 0.0091(13)
S4 0.0082(14) 0.0145(17) 0.0105(15) -0.0033(13) 0.0009(12) 0.0000(13)
S6 0.0091(14) 0.0173(16) 0.0113(14) 0.0031(13) 0.0069(12) 0.0055(13)
S7 0.0137(15) 0.0171(17) 0.0167(15) 0.0094(14) 0.0100(13) 0.0063(14)
N1 0.014(5) 0.013(6) 0.021(6) -0.002(5) 0.009(5) 0.000(5)
N2 0.017(5) 0.020(6) 0.014(5) 0.005(5) 0.012(4) 0.006(5)
N3 0.012(5) 0.018(6) 0.016(5) 0.005(4) 0.009(4) 0.006(5)
C1 0.015(6) 0.015(7) 0.010(6) -0.008(5) 0.003(5) 0.001(5)
C2 0.023(7) 0.052(10) 0.007(6) 0.006(6) 0.004(5) 0.020(7)
C3 0.015(6) 0.026(8) 0.030(7) 0.013(6) 0.012(6) 0.004(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 W1 S4 90.2(3) . . ?
N1 W1 S7 92.0(3) . . ?
S4 W1 S7 90.12(10) . . ?
N1 W1 S5 96.4(3) . 2_776 ?
S4 W1 S5 173.40(10) . 2_776 ?
S7 W1 S5 88.96(10) . 2_776 ?
N1 W1 S6 95.0(3) . . ?
S4 W1 S6 90.85(10) . . ?
S7 W1 S6 172.99(10) . . ?
S5 W1 S6 89.28(10) 2_776 . ?
N1 W1 W2 133.4(3) . . ?
S4 W1 W2 57.31(8) . . ?
S7 W1 W2 117.76(6) . . ?
S5 W1 W2 117.65(7) 2_776 . ?
S6 W1 W2 57.45(6) . . ?
N1 W1 W3 131.7(3) . . ?
S4 W1 W3 56.94(7) . . ?
S7 W1 W3 57.71(6) . . ?
S5 W1 W3 117.38(6) 2_776 . ?
S6 W1 W3 117.48(6) . . ?
W2 W1 W3 60.112(18) . . ?
N1 W1 W3 138.3(3) . 2_776 ?
S4 W1 W3 117.44(8) . 2_776 ?
S7 W1 W3 116.78(8) . 2_776 ?
S5 W1 W3 57.49(8) 2_776 2_776 ?
S6 W1 W3 56.81(7) . 2_776 ?
W2 W1 W3 60.187(18) . 2_776 ?
W3 W1 W3 90.02(2) . 2_776 ?
N1 W1 W2 136.4(3) . 2_776 ?
S4 W1 W2 117.01(7) . 2_776 ?
S7 W1 W2 57.15(8) . 2_776 ?
S5 W1 W2 57.29(7) 2_776 2_776 ?
S6 W1 W2 116.43(7) . 2_776 ?
W2 W1 W2 90.02(2) . 2_776 ?
W3 W1 W2 60.111(17) . 2_776 ?
W3 W1 W2 59.641(18) 2_776 2_776 ?
N2 W2 S4 90.4(3) . . ?
N2 W2 S7 96.6(3) . 2_776 ?
S4 W2 S7 172.95(10) . 2_776 ?
N2 W2 S6 91.9(2) . . ?
S4 W2 S6 90.94(10) . . ?
S7 W2 S6 89.43(10) 2_776 . ?
N2 W2 S5 94.6(2) . . ?
S4 W2 S5 89.95(10) . . ?
S7 W2 S5 88.89(10) 2_776 . ?
S6 W2 S5 173.39(9) . . ?
N2 W2 W1 131.6(2) . . ?
S4 W2 W1 57.09(7) . . ?
S7 W2 W1 117.65(7) 2_776 . ?
S6 W2 W1 57.82(7) . . ?
S5 W2 W1 117.67(7) . . ?
N2 W2 W3 133.6(2) . . ?
S4 W2 W3 56.84(7) . . ?
S7 W2 W3 117.00(7) 2_776 . ?
S6 W2 W3 117.75(7) . . ?
S5 W2 W3 57.71(7) . . ?
W1 W2 W3 60.003(18) . . ?
N2 W2 W3 136.2(2) . 2_776 ?
S4 W2 W3 117.29(7) . 2_776 ?
S7 W2 W3 57.43(7) 2_776 2_776 ?
S6 W2 W3 56.95(7) . 2_776 ?
S5 W2 W3 117.01(7) . 2_776 ?
W1 W2 W3 60.262(19) . 2_776 ?
W3 W2 W3 90.00(2) . 2_776 ?
N2 W2 W1 138.4(2) . 2_776 ?
S4 W2 W1 116.92(7) . 2_776 ?
S7 W2 W1 56.89(7) 2_776 2_776 ?
S6 W2 W1 116.52(7) . 2_776 ?
S5 W2 W1 57.44(7) . 2_776 ?
W1 W2 W1 89.98(2) . 2_776 ?
W3 W2 W1 60.125(19) . 2_776 ?
W3 W2 W1 59.594(17) 2_776 2_776 ?
N3 W3 S4 90.8(3) . . ?
N3 W3 S6 95.3(3) . 2_776 ?
S4 W3 S6 173.96(10) . 2_776 ?
N3 W3 S7 94.3(3) . . ?
S4 W3 S7 89.84(10) . . ?
S6 W3 S7 89.51(10) 2_776 . ?
N3 W3 S5 92.9(3) . . ?
S4 W3 S5 90.09(10) . . ?
S6 W3 S5 89.81(10) 2_776 . ?
S7 W3 S5 172.82(10) . . ?
N3 W3 W1 133.4(2) . . ?
S4 W3 W1 57.18(7) . . ?
S6 W3 W1 117.76(6) 2_776 . ?
S7 W3 W1 57.04(7) . . ?
S5 W3 W1 117.32(6) . . ?
N3 W3 W2 132.9(3) . . ?
S4 W3 W2 57.30(8) . . ?
S6 W3 W2 117.92(8) 2_776 . ?
S7 W3 W2 116.86(7) . . ?
S5 W3 W2 57.48(7) . . ?
W1 W3 W2 59.885(18) . . ?
N3 W3 W2 137.1(3) . 2_776 ?
S4 W3 W2 117.44(6) . 2_776 ?
S6 W3 W2 57.48(6) 2_776 2_776 ?
S7 W3 W2 57.03(8) . 2_776 ?
S5 W3 W2 116.93(7) . 2_776 ?
W1 W3 W2 60.296(17) . 2_776 ?
W2 W3 W2 90.00(2) . 2_776 ?
N3 W3 W1 136.5(2) . 2_776 ?
S4 W3 W1 117.49(8) . 2_776 ?
S6 W3 W1 57.71(8) 2_776 2_776 ?
S7 W3 W1 116.53(8) . 2_776 ?
S5 W3 W1 57.41(7) . 2_776 ?
W1 W3 W1 89.98(2) . 2_776 ?
W2 W3 W1 60.235(19) . 2_776 ?
W2 W3 W1 59.553(18) 2_776 2_776 ?
W2 S5 W1 65.28(7) . 2_776 ?
W2 S5 W3 64.80(7) . . ?
W1 S5 W3 65.10(7) 2_776 . ?
W3 S4 W1 65.88(7) . . ?
W3 S4 W2 65.87(8) . . ?
W1 S4 W2 65.60(8) . . ?
W3 S6 W2 65.57(7) 2_776 . ?
W3 S6 W1 65.48(7) 2_776 . ?
W2 S6 W1 64.73(7) . . ?
W1 S7 W2 65.95(8) . 2_776 ?
W1 S7 W3 65.26(8) . . ?
W2 S7 W3 65.54(8) 2_776 . ?
C1 N1 W1 118.9(8) . . ?
C2 N2 W2 116.0(8) . . ?
C3 N3 W3 119.2(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 N1 2.276(10) . ?
W1 S4 2.442(3) . ?
W1 S7 2.450(3) . ?
W1 S5 2.479(3) 2_776 ?
W1 S6 2.479(3) . ?
W1 W2 2.6493(7) . ?
W1 W3 2.6525(6) . ?
W1 W3 2.6684(7) 2_776 ?
W1 W2 2.6714(7) 2_776 ?
W2 N2 2.293(9) . ?
W2 S4 2.449(3) . ?
W2 S7 2.458(3) 2_776 ?
W2 S6 2.469(2) . ?
W2 S5 2.474(3) . ?
W2 W3 2.6554(7) . ?
W2 W3 2.6664(7) 2_776 ?
W2 W1 2.6714(7) 2_776 ?
W3 N3 2.265(10) . ?
W3 S4 2.436(3) . ?
W3 S6 2.455(3) 2_776 ?
W3 S7 2.469(3) . ?
W3 S5 2.481(3) . ?
W3 W2 2.6664(7) 2_776 ?
W3 W1 2.6684(7) 2_776 ?
S5 W1 2.479(3) 2_776 ?
S6 W3 2.455(3) 2_776 ?
S7 W2 2.458(3) 2_776 ?
N1 C1 1.481(15) . ?
N2 C2 1.476(16) . ?
N3 C3 1.477(17) . ?
|
1004001.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004001.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004001
loop_
_publ_author_name
'Jin, Song'
'Zhou, Ran'
'Scheuer, Ellen M.'
'Adamchuk, Jennifer'
'Rayburn, Lori L.'
'DiSalvo, Francis J.'
_publ_contact_author
;
Prof. Francis J. DiSalvo
Department of Chemistry and Chemical Biology
Cornell University
Ithaca, NY 14853
;
_publ_contact_author_email fjd3@cornell.edu
_publ_contact_author_fax 607-255-4137
_publ_contact_author_phone 607-255-7238
_publ_section_title
;
Synthesis, Characterization, and Ligand Exchange Studies of W~6~S~8~L~6~
Cluster Compounds
;
_journal_issue 12
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2666
_journal_page_last 2674
_journal_paper_doi 10.1021/ic001314q
_journal_volume 40
_journal_year 2001
_chemical_formula_moiety 'W6 S8 (PC12H27)6'
_chemical_formula_sum 'C72 H162 P6 S8 W6'
_chemical_formula_weight 2573.42
_chemical_melting_point ?
_chemical_name_common 'Tungsten sulfide cluster with tri-n-'
_chemical_name_systematic
;
octakis(mu!3$-sulfido)-hexakis(tri-n-butylphosphine)-hexa-tungsten
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 103.3240(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 24.6648(12)
_cell_length_b 19.8619(9)
_cell_length_c 20.1365(10)
_cell_measurement_reflns_used ?
_cell_measurement_temperature 163(2)
_cell_measurement_theta_max ?
_cell_measurement_theta_min ?
_cell_volume 9599.1(8)
_computing_cell_refinement 'Bruker SAINT'
_computing_data_collection 'BRUKER SMART'
_computing_data_reduction SHELXTL
_computing_molecular_graphics SHELXTL
_computing_publication_material SHELXTL
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature 163(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type ?
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0351
_diffrn_reflns_av_sigmaI/netI 0.0331
_diffrn_reflns_limit_h_max 31
_diffrn_reflns_limit_h_min -37
_diffrn_reflns_limit_k_max 29
_diffrn_reflns_limit_k_min -30
_diffrn_reflns_limit_l_max 28
_diffrn_reflns_limit_l_min -30
_diffrn_reflns_number 67732
_diffrn_reflns_theta_full 33.22
_diffrn_reflns_theta_max 33.22
_diffrn_reflns_theta_min 1.56
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number ?
_exptl_absorpt_coefficient_mu 7.469
_exptl_absorpt_correction_T_max 1
_exptl_absorpt_correction_T_min 0.529617
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details ?
_exptl_crystal_colour red
_exptl_crystal_density_diffrn 1.781
_exptl_crystal_density_meas ?
_exptl_crystal_density_method .
_exptl_crystal_description block
_exptl_crystal_F_000 5024
_exptl_crystal_size_max 0.4
_exptl_crystal_size_mid 0.3
_exptl_crystal_size_min 0.3
_refine_diff_density_max 0.983
_refine_diff_density_min -1.718
_refine_diff_density_rms 0.396
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.089
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 581
_refine_ls_number_reflns 17073
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.089
_refine_ls_R_factor_all 0.0396
_refine_ls_R_factor_gt 0.0250
_refine_ls_shift/su_max 0.045
_refine_ls_shift/su_mean 0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0506
_refine_ls_wR_factor_ref 0.0590
_reflns_number_gt 13885
_reflns_number_total 17073
_reflns_threshold_expression >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 1004001
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.221998(5) 0.661077(5) 0.487536(5) 0.01761(3) Uani 1 1 d . . .
W2 W 0.318507(5) 0.720290(5) 0.483260(5) 0.01700(3) Uani 1 1 d . . .
W3 W 0.277213(5) 0.732942(5) 0.594292(5) 0.01748(3) Uani 1 1 d . . .
S1 S 0.31176(3) 0.62583(3) 0.55952(4) 0.02175(14) Uani 1 1 d . . .
S2 S 0.26217(3) 0.65700(3) 0.38643(4) 0.02124(14) Uani 1 1 d . . .
S3 S 0.13662(3) 0.71088(4) 0.41763(4) 0.02330(14) Uani 1 1 d . . .
S4 S 0.18644(3) 0.68070(4) 0.59069(4) 0.02235(14) Uani 1 1 d . . .
P1 P 0.18736(4) 0.54149(4) 0.47100(4) 0.02516(16) Uani 1 1 d . . .
P2 P 0.41114(3) 0.68164(4) 0.46487(4) 0.02415(15) Uani 1 1 d . . .
P3 P 0.31241(4) 0.70392(5) 0.71849(4) 0.03089(19) Uani 1 1 d . . .
C101 C 0.1333(4) 0.5201(4) 0.5175(5) 0.0234(16) Uani 0.533(8) 1 d P A 1
H10A H 0.1237 0.4719 0.5093 0.028 Uiso 0.533(8) 1 calc PR A 1
H10B H 0.1495 0.5255 0.5669 0.028 Uiso 0.533(8) 1 calc PR A 1
C102 C 0.0800(3) 0.5605(3) 0.4994(4) 0.0297(15) Uani 0.533(8) 1 d P A 1
H10C H 0.0610 0.5508 0.4514 0.036 Uiso 0.533(8) 1 calc PR A 1
H10Z H 0.0895 0.6090 0.5026 0.036 Uiso 0.533(8) 1 calc PR A 1
C103 C 0.0396(3) 0.5458(4) 0.5453(4) 0.046(2) Uani 0.533(8) 1 d P A 1
H10D H 0.0044 0.5707 0.5277 0.056 Uiso 0.533(8) 1 calc PR A 1
H10E H 0.0308 0.4971 0.5433 0.056 Uiso 0.533(8) 1 calc PR A 1
C104 C 0.0624(4) 0.5650(6) 0.6156(6) 0.061(3) Uani 0.533(8) 1 d P A 1
H10F H 0.0352 0.5551 0.6429 0.091 Uiso 0.533(8) 1 calc PR A 1
H10G H 0.0708 0.6133 0.6179 0.091 Uiso 0.533(8) 1 calc PR A 1
H10H H 0.0967 0.5395 0.6336 0.091 Uiso 0.533(8) 1 calc PR A 1
C11' C 0.1512(5) 0.5088(7) 0.5335(7) 0.038(3) Uani 0.467(8) 1 d P A 2
H11H H 0.1430 0.4605 0.5240 0.046 Uiso 0.467(8) 1 calc PR A 2
H11I H 0.1763 0.5122 0.5795 0.046 Uiso 0.467(8) 1 calc PR A 2
C12' C 0.0974(5) 0.5450(5) 0.5340(6) 0.050(3) Uani 0.467(8) 1 d P A 2
H12A H 0.0694 0.5362 0.4910 0.060 Uiso 0.467(8) 1 calc PR A 2
H12Z H 0.1039 0.5942 0.5384 0.060 Uiso 0.467(8) 1 calc PR A 2
C13' C 0.0750(5) 0.5158(5) 0.6005(5) 0.090(5) Uani 0.467(8) 1 d P A 2
H13A H 0.0616 0.4689 0.5925 0.03(2) Uiso 0.467(8) 1 calc PR A 2
H13B H 0.1051 0.5172 0.6426 0.25(11) Uiso 0.467(8) 1 calc PR A 2
C14' C 0.0282(5) 0.5624(5) 0.6060(5) 0.082(5) Uani 0.467(8) 1 d PR A 2
H14A H 0.0124 0.5484 0.6443 0.099 Uiso 0.467(8) 1 calc PR A 2
H14B H -0.0008 0.5607 0.5636 0.099 Uiso 0.467(8) 1 calc PR A 2
H14C H 0.0425 0.6085 0.6137 0.099 Uiso 0.467(8) 1 calc PR A 2
C105 C 0.15063(15) 0.51964(15) 0.38377(17) 0.0318(7) Uani 1 1 d . A .
H10I H 0.1173 0.5488 0.3710 0.038 Uiso 1 1 calc R . .
H10Y H 0.1752 0.5310 0.3529 0.038 Uiso 1 1 calc R . .
C106 C 0.13194(17) 0.44700(17) 0.37022(19) 0.0426(9) Uani 1 1 d . . .
H10J H 0.1652 0.4175 0.3806 0.051 Uiso 1 1 calc R A .
H10K H 0.1080 0.4346 0.4016 0.051 Uiso 1 1 calc R . .
C107 C 0.10028(19) 0.4340(2) 0.2979(2) 0.0516(11) Uani 1 1 d . A .
H10L H 0.0659 0.4615 0.2883 0.062 Uiso 1 1 calc R . .
H10M H 0.1233 0.4487 0.2663 0.062 Uiso 1 1 calc R . .
C108 C 0.0847(2) 0.3611(2) 0.2838(2) 0.0760(18) Uani 1 1 d . . .
H10N H 0.0642 0.3561 0.2362 0.114 Uiso 1 1 calc R A .
H10O H 0.0611 0.3463 0.3141 0.114 Uiso 1 1 calc R . .
H10P H 0.1185 0.3336 0.2919 0.114 Uiso 1 1 calc R . .
C109 C 0.24167(15) 0.47756(15) 0.49410(17) 0.0333(8) Uani 1 1 d . A .
H10Q H 0.2599 0.4831 0.5430 0.040 Uiso 1 1 calc R . .
H10R H 0.2237 0.4327 0.4886 0.040 Uiso 1 1 calc R . .
C110 C 0.28632(15) 0.47870(16) 0.45350(17) 0.0333(8) Uani 1 1 d . . .
H11A H 0.2982 0.5258 0.4491 0.040 Uiso 1 1 calc R A .
H11B H 0.2706 0.4611 0.4071 0.040 Uiso 1 1 calc R . .
C111 C 0.33680(18) 0.4367(2) 0.4873(2) 0.0528(11) Uani 1 1 d . A .
H11C H 0.3520 0.4539 0.5340 0.063 Uiso 1 1 calc R . .
H11D H 0.3248 0.3896 0.4912 0.063 Uiso 1 1 calc R . .
C112 C 0.38193(18) 0.4376(2) 0.4487(3) 0.0576(12) Uani 1 1 d . . .
H11E H 0.4133 0.4099 0.4728 0.086 Uiso 1 1 calc R A .
H11F H 0.3946 0.4839 0.4454 0.086 Uiso 1 1 calc R . .
H11G H 0.3675 0.4194 0.4028 0.086 Uiso 1 1 calc R . .
C201 C 0.4087(5) 0.6477(5) 0.3791(6) 0.0270(17) Uani 0.734(12) 1 d P B 1
H20A H 0.4459 0.6295 0.3784 0.032 Uiso 0.734(12) 1 calc PR B 1
H20B H 0.3820 0.6096 0.3707 0.032 Uiso 0.734(12) 1 calc PR B 1
C202 C 0.3920(3) 0.6979(3) 0.3214(3) 0.0305(12) Uani 0.734(12) 1 d P B 1
H20C H 0.3598 0.7242 0.3289 0.037 Uiso 0.734(12) 1 calc PR B 1
H20D H 0.4232 0.7297 0.3235 0.037 Uiso 0.734(12) 1 calc PR B 1
C203 C 0.3766(3) 0.6683(3) 0.2508(3) 0.0493(19) Uani 0.734(12) 1 d P B 1
H20E H 0.3465 0.6349 0.2490 0.059 Uiso 0.734(12) 1 calc PR B 1
H20F H 0.3617 0.7046 0.2179 0.059 Uiso 0.734(12) 1 calc PR B 1
C204 C 0.4236(6) 0.6351(7) 0.2287(5) 0.174(8) Uani 0.734(12) 1 d P B 1
H20G H 0.4104 0.6172 0.1825 0.261 Uiso 0.734(12) 1 calc PR B 1
H20H H 0.4380 0.5981 0.2601 0.261 Uiso 0.734(12) 1 calc PR B 1
H20I H 0.4532 0.6680 0.2292 0.261 Uiso 0.734(12) 1 calc PR B 1
C21' C 0.4144(14) 0.6309(13) 0.3902(18) 0.027(4) Uani 0.266(12) 1 d P B 2
H21F H 0.4516 0.6094 0.3977 0.032 Uiso 0.266(12) 1 calc PR B 2
H21G H 0.3862 0.5946 0.3849 0.032 Uiso 0.266(12) 1 calc PR B 2
C22' C 0.4042(8) 0.6725(11) 0.3247(9) 0.037(4) Uani 0.266(12) 1 d P B 2
H22A H 0.3672 0.6942 0.3176 0.044 Uiso 0.266(12) 1 calc PR B 2
H22B H 0.4325 0.7087 0.3303 0.044 Uiso 0.266(12) 1 calc PR B 2
C23' C 0.4065(8) 0.6313(9) 0.2611(9) 0.050(5) Uani 0.266(12) 1 d P B 2
H23A H 0.4412 0.6045 0.2713 0.060 Uiso 0.266(12) 1 calc PR B 2
H23B H 0.3749 0.5992 0.2525 0.060 Uiso 0.266(12) 1 calc PR B 2
C24' C 0.4045(10) 0.6679(14) 0.2005(10) 0.083(8) Uani 0.266(12) 1 d P B 2
H24A H 0.4035 0.6365 0.1627 0.099 Uiso 0.266(12) 1 calc PR B 2
H24B H 0.4376 0.6965 0.2063 0.099 Uiso 0.266(12) 1 calc PR B 2
H24C H 0.3710 0.6962 0.1904 0.099 Uiso 0.266(12) 1 calc PR B 2
C205 C 0.44569(15) 0.61636(17) 0.52372(18) 0.0344(7) Uani 1 1 d . B .
H20J H 0.4201 0.5776 0.5208 0.041 Uiso 1 1 calc R . .
H20K H 0.4790 0.6007 0.5085 0.041 Uiso 1 1 calc R . .
C206 C 0.46383(18) 0.6381(2) 0.59829(19) 0.0463(10) Uani 1 1 d . . .
H20L H 0.4302 0.6485 0.6153 0.056 Uiso 0.52(2) 1 calc PR B 1
H20M H 0.4858 0.6801 0.6007 0.056 Uiso 0.52(2) 1 calc PR B 1
H20R H 0.5004 0.6610 0.6056 0.056 Uiso 0.48(2) 1 calc PR B 2
H20S H 0.4366 0.6709 0.6083 0.056 Uiso 0.48(2) 1 calc PR B 2
C207 C 0.4992(5) 0.5848(7) 0.6465(6) 0.057(3) Uani 0.52(2) 1 d P B 1
H20N H 0.5321 0.5718 0.6290 0.068 Uiso 0.52(2) 1 calc PR B 1
H20X H 0.5126 0.6040 0.6928 0.068 Uiso 0.52(2) 1 calc PR B 1
C208 C 0.4622(7) 0.5219(6) 0.6497(6) 0.068(4) Uani 0.52(2) 1 d P B 1
H20P H 0.4834 0.4890 0.6817 0.102 Uiso 0.52(2) 1 calc PR B 1
H20Q H 0.4510 0.5016 0.6042 0.102 Uiso 0.52(2) 1 calc PR B 1
H20R H 0.4289 0.5355 0.6651 0.102 Uiso 0.52(2) 1 calc PR B 1
C27' C 0.4685(12) 0.5791(9) 0.6475(7) 0.090(7) Uani 0.48(2) 1 d P B 2
H27A H 0.4817 0.5976 0.6941 0.108 Uiso 0.48(2) 1 calc PR B 2
H27B H 0.4302 0.5623 0.6443 0.108 Uiso 0.48(2) 1 calc PR B 2
C28' C 0.5010(12) 0.5240(8) 0.6425(8) 0.117(9) Uani 0.48(2) 1 d P B 2
H28A H 0.4951 0.4893 0.6747 0.175 Uiso 0.48(2) 1 calc PR B 2
H28B H 0.5404 0.5374 0.6534 0.175 Uiso 0.48(2) 1 calc PR B 2
H28C H 0.4909 0.5061 0.5960 0.175 Uiso 0.48(2) 1 calc PR B 2
C209 C 0.46358(13) 0.74862(16) 0.47293(18) 0.0300(7) Uani 1 1 d . B .
H20O H 0.4489 0.7834 0.4382 0.036 Uiso 1 1 calc R . .
H20W H 0.4675 0.7699 0.5182 0.036 Uiso 1 1 calc R . .
C210 C 0.52155(15) 0.72880(19) 0.4654(2) 0.0405(8) Uani 1 1 d . . .
H20S H 0.5375 0.6958 0.5014 0.049 Uiso 1 1 calc R B .
H20T H 0.5181 0.7063 0.4207 0.049 Uiso 1 1 calc R . .
C211 C 0.56111(17) 0.7870(2) 0.4700(2) 0.0517(11) Uani 1 1 d . B .
H21A H 0.5650 0.8093 0.5149 0.062 Uiso 1 1 calc R . .
H21B H 0.5452 0.8203 0.4342 0.062 Uiso 1 1 calc R . .
C212 C 0.61794(18) 0.7662(3) 0.4618(3) 0.0619(13) Uani 1 1 d . . .
H21C H 0.6419 0.8060 0.4652 0.093 Uiso 1 1 calc R B .
H21D H 0.6145 0.7450 0.4170 0.093 Uiso 1 1 calc R . .
H21E H 0.6343 0.7341 0.4977 0.093 Uiso 1 1 calc R . .
C301 C 0.3311(6) 0.6203(6) 0.7393(5) 0.033(2) Uani 0.64(3) 1 d P C 1
H30A H 0.3577 0.6049 0.7123 0.040 Uiso 0.64(3) 1 calc PR C 1
H30B H 0.3500 0.6173 0.7883 0.040 Uiso 0.64(3) 1 calc PR C 1
C302 C 0.2795(7) 0.5741(5) 0.7247(6) 0.039(3) Uani 0.64(3) 1 d P C 1
H30C H 0.2536 0.5894 0.7526 0.047 Uiso 0.64(3) 1 calc PR C 1
H30D H 0.2601 0.5788 0.6761 0.047 Uiso 0.64(3) 1 calc PR C 1
C303 C 0.2925(9) 0.5014(5) 0.7395(5) 0.051(4) Uani 0.64(3) 1 d P C 1
H30E H 0.3132 0.4967 0.7876 0.062 Uiso 0.64(3) 1 calc PR C 1
H30F H 0.3171 0.4854 0.7102 0.062 Uiso 0.64(3) 1 calc PR C 1
C304 C 0.2418(9) 0.4574(5) 0.7277(7) 0.062(4) Uani 0.64(3) 1 d P C 1
H30G H 0.2530 0.4105 0.7383 0.093 Uiso 0.64(3) 1 calc PR C 1
H30H H 0.2215 0.4607 0.6799 0.093 Uiso 0.64(3) 1 calc PR C 1
H30I H 0.2176 0.4721 0.7573 0.093 Uiso 0.64(3) 1 calc PR C 1
C31' C 0.3148(7) 0.6045(8) 0.7326(7) 0.016(2) Uani 0.36(3) 1 d P C 2
H31H H 0.3410 0.5852 0.7071 0.019 Uiso 0.36(3) 1 calc PR C 2
H31Z H 0.3304 0.5955 0.7816 0.019 Uiso 0.36(3) 1 calc PR C 2
C32' C 0.2585(8) 0.5665(9) 0.7105(9) 0.026(3) Uani 0.36(3) 1 d P C 2
H32A H 0.2437 0.5714 0.6607 0.031 Uiso 0.36(3) 1 calc PR C 2
H32B H 0.2311 0.5861 0.7340 0.031 Uiso 0.36(3) 1 calc PR C 2
C33' C 0.2674(8) 0.4899(7) 0.7294(9) 0.032(3) Uani 0.36(3) 1 d P C 2
H33A H 0.2948 0.4707 0.7057 0.038 Uiso 0.36(3) 1 calc PR C 2
H33B H 0.2827 0.4854 0.7791 0.038 Uiso 0.36(3) 1 calc PR C 2
C34' C 0.2131(9) 0.4505(7) 0.7093(8) 0.039(4) Uani 0.36(3) 1 d P C 2
H34A H 0.2202 0.4030 0.7214 0.058 Uiso 0.36(3) 1 calc PR C 2
H34B H 0.1980 0.4544 0.6600 0.058 Uiso 0.36(3) 1 calc PR C 2
H34C H 0.1862 0.4687 0.7335 0.058 Uiso 0.36(3) 1 calc PR C 2
C305 C 0.3817(3) 0.7501(4) 0.7583(4) 0.0340(18) Uani 0.610(10) 1 d P C 1
H30J H 0.3969 0.7315 0.8045 0.041 Uiso 0.610(10) 1 calc PR C 1
H30K H 0.4089 0.7402 0.7303 0.041 Uiso 0.610(10) 1 calc PR C 1
C306 C 0.3768(3) 0.8273(4) 0.7643(4) 0.0363(16) Uani 0.610(10) 1 d P C 1
H30L H 0.3510 0.8444 0.7225 0.044 Uiso 0.610(10) 1 calc PR C 1
H30Z H 0.3602 0.8376 0.8035 0.044 Uiso 0.610(10) 1 calc PR C 1
C307 C 0.4315(3) 0.8638(4) 0.7736(4) 0.058(2) Uani 0.610(10) 1 d P C 1
H30M H 0.4474 0.8546 0.7337 0.069 Uiso 0.610(10) 1 calc PR C 1
H30N H 0.4246 0.9128 0.7748 0.069 Uiso 0.610(10) 1 calc PR C 1
C308 C 0.4733(4) 0.8442(6) 0.8373(5) 0.092(4) Uani 0.610(10) 1 d P C 1
H30O H 0.5075 0.8704 0.8408 0.138 Uiso 0.610(10) 1 calc PR C 1
H30P H 0.4818 0.7961 0.8356 0.138 Uiso 0.610(10) 1 calc PR C 1
H30Q H 0.4579 0.8532 0.8772 0.138 Uiso 0.610(10) 1 calc PR C 1
C35' C 0.3787(5) 0.7217(5) 0.7626(6) 0.025(2) Uani 0.390(10) 1 d P C 2
H35A H 0.3867 0.6972 0.8066 0.030 Uiso 0.390(10) 1 calc PR C 2
H35B H 0.4055 0.7063 0.7361 0.030 Uiso 0.390(10) 1 calc PR C 2
C36' C 0.3862(4) 0.7979(5) 0.7763(5) 0.0246(19) Uani 0.390(10) 1 d P C 2
H36A H 0.3767 0.8222 0.7322 0.030 Uiso 0.390(10) 1 calc PR C 2
H36B H 0.3598 0.8127 0.8037 0.030 Uiso 0.390(10) 1 calc PR C 2
C37' C 0.4451(4) 0.8163(5) 0.8137(6) 0.046(3) Uani 0.390(10) 1 d P C 2
H37A H 0.4554 0.7898 0.8564 0.055 Uiso 0.390(10) 1 calc PR C 2
H37B H 0.4712 0.8041 0.7849 0.055 Uiso 0.390(10) 1 calc PR C 2
C38' C 0.4515(6) 0.8908(6) 0.8310(8) 0.067(4) Uani 0.390(10) 1 d P C 2
H38A H 0.4901 0.9000 0.8552 0.100 Uiso 0.390(10) 1 calc PR C 2
H38B H 0.4263 0.9032 0.8601 0.100 Uiso 0.390(10) 1 calc PR C 2
H38C H 0.4424 0.9173 0.7888 0.100 Uiso 0.390(10) 1 calc PR C 2
C309 C 0.26647(14) 0.72969(16) 0.77369(15) 0.0286(7) Uani 1 1 d . C .
H30R H 0.2629 0.7793 0.7715 0.034 Uiso 1 1 calc R . .
H30S H 0.2290 0.7106 0.7547 0.034 Uiso 1 1 calc R . .
C310 C 0.28445(17) 0.70919(19) 0.84890(17) 0.0401(9) Uani 1 1 d . . .
H31A H 0.2864 0.6595 0.8518 0.048 Uiso 1 1 calc R C .
H31B H 0.3223 0.7269 0.8681 0.048 Uiso 1 1 calc R . .
C311 C 0.24542(17) 0.73457(19) 0.89221(18) 0.0403(9) Uani 1 1 d . C .
H31C H 0.2070 0.7199 0.8709 0.048 Uiso 1 1 calc R . .
H31D H 0.2562 0.7135 0.9379 0.048 Uiso 1 1 calc R . .
C312 C 0.24594(19) 0.8098(2) 0.9005(2) 0.0477(10) Uani 1 1 d . . .
H31E H 0.2202 0.8227 0.9288 0.072 Uiso 1 1 calc R C .
H31F H 0.2343 0.8311 0.8556 0.072 Uiso 1 1 calc R . .
H31G H 0.2837 0.8247 0.9225 0.072 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.01963(6) 0.01538(5) 0.01926(5) -0.00059(4) 0.00741(4) -0.00143(4)
W2 0.01750(6) 0.01722(5) 0.01737(5) -0.00004(4) 0.00626(4) 0.00013(4)
W3 0.01970(6) 0.01794(5) 0.01551(5) 0.00054(4) 0.00549(4) 0.00091(4)
S1 0.0252(4) 0.0197(3) 0.0216(3) 0.0028(2) 0.0080(3) 0.0040(3)
S2 0.0242(4) 0.0207(3) 0.0198(3) -0.0031(2) 0.0072(3) -0.0006(2)
S3 0.0191(4) 0.0270(3) 0.0234(3) -0.0045(3) 0.0041(3) -0.0019(3)
S4 0.0260(4) 0.0206(3) 0.0233(3) 0.0013(2) 0.0114(3) -0.0020(3)
P1 0.0318(5) 0.0181(3) 0.0286(4) -0.0015(3) 0.0133(3) -0.0041(3)
P2 0.0211(4) 0.0261(4) 0.0270(4) -0.0009(3) 0.0091(3) 0.0022(3)
P3 0.0338(5) 0.0426(5) 0.0170(4) 0.0040(3) 0.0075(3) 0.0157(4)
C101 0.017(5) 0.019(3) 0.039(5) 0.003(3) 0.016(3) 0.001(3)
C102 0.028(4) 0.031(3) 0.034(4) 0.000(3) 0.014(3) -0.003(3)
C103 0.044(5) 0.042(4) 0.063(5) 0.006(4) 0.032(4) 0.000(3)
C104 0.048(6) 0.069(6) 0.075(7) -0.005(5) 0.035(6) -0.007(5)
C11' 0.028(7) 0.038(6) 0.050(7) 0.000(4) 0.011(5) -0.005(4)
C12' 0.045(6) 0.042(5) 0.057(7) 0.001(4) 0.000(5) -0.019(4)
C13' 0.087(10) 0.124(13) 0.062(8) -0.050(8) 0.025(7) -0.003(9)
C14' 0.136(15) 0.066(8) 0.061(8) -0.006(6) 0.054(10) -0.011(10)
C105 0.034(2) 0.0225(14) 0.0368(18) -0.0027(12) 0.0032(14) -0.0031(12)
C106 0.052(2) 0.0265(16) 0.043(2) -0.0046(14) -0.0026(17) -0.0082(15)
C107 0.062(3) 0.042(2) 0.044(2) -0.0078(17) -0.0041(19) -0.0134(19)
C108 0.111(5) 0.046(3) 0.052(3) -0.016(2) -0.019(3) -0.012(3)
C109 0.046(2) 0.0196(14) 0.0322(17) 0.0040(12) 0.0040(14) -0.0018(13)
C110 0.037(2) 0.0243(15) 0.0360(18) -0.0045(13) 0.0030(14) 0.0078(13)
C111 0.044(3) 0.043(2) 0.069(3) 0.015(2) 0.006(2) 0.0122(18)
C112 0.042(3) 0.047(2) 0.081(3) -0.011(2) 0.007(2) 0.0113(19)
C201 0.030(3) 0.025(5) 0.029(4) 0.001(3) 0.012(3) 0.007(3)
C202 0.033(3) 0.033(3) 0.027(2) 0.000(2) 0.011(2) 0.005(2)
C203 0.069(5) 0.046(3) 0.029(3) -0.004(2) 0.004(3) 0.015(3)
C204 0.228(16) 0.261(17) 0.042(6) 0.027(8) 0.049(8) 0.182(14)
C21' 0.033(12) 0.014(10) 0.036(13) 0.001(7) 0.014(9) -0.001(7)
C22' 0.029(9) 0.042(11) 0.040(9) 0.001(8) 0.010(6) 0.015(7)
C23' 0.043(11) 0.056(11) 0.054(11) 0.019(8) 0.018(8) -0.004(8)
C24' 0.072(16) 0.14(2) 0.035(11) -0.016(12) 0.013(10) 0.008(14)
C205 0.0283(19) 0.0326(17) 0.044(2) 0.0031(14) 0.0112(14) 0.0087(13)
C206 0.046(3) 0.048(2) 0.040(2) 0.0087(17) 0.0001(17) 0.0079(18)
C207 0.018(5) 0.090(8) 0.063(6) 0.035(5) 0.010(4) 0.015(5)
C208 0.071(9) 0.061(7) 0.077(7) 0.042(5) 0.027(6) 0.030(6)
C27' 0.117(18) 0.095(12) 0.054(7) 0.026(7) 0.012(9) 0.053(12)
C28' 0.15(2) 0.101(12) 0.108(12) 0.051(9) 0.047(12) 0.087(13)
C209 0.0201(16) 0.0326(16) 0.0385(18) -0.0018(13) 0.0093(13) -0.0007(12)
C210 0.0266(19) 0.049(2) 0.049(2) 0.0014(17) 0.0169(16) 0.0019(15)
C211 0.028(2) 0.061(3) 0.070(3) 0.010(2) 0.0203(19) -0.0047(18)
C212 0.028(2) 0.091(4) 0.069(3) 0.023(3) 0.015(2) -0.001(2)
C301 0.042(6) 0.030(5) 0.029(3) 0.004(3) 0.011(4) 0.005(4)
C302 0.062(9) 0.031(4) 0.025(4) 0.009(3) 0.014(5) 0.019(5)
C303 0.091(11) 0.027(4) 0.036(4) 0.007(3) 0.015(5) 0.007(5)
C304 0.109(13) 0.032(4) 0.055(6) 0.006(4) 0.035(7) 0.004(6)
C31' 0.017(6) 0.011(5) 0.017(4) 0.003(3) 0.001(4) -0.003(4)
C32' 0.031(8) 0.024(5) 0.021(6) 0.002(4) 0.002(5) 0.002(5)
C33' 0.037(9) 0.015(5) 0.041(7) 0.007(4) 0.004(6) -0.006(5)
C34' 0.052(10) 0.030(5) 0.035(7) 0.004(4) 0.012(6) -0.016(6)
C305 0.030(4) 0.049(5) 0.022(3) 0.008(4) 0.003(2) 0.007(4)
C306 0.034(4) 0.039(4) 0.034(3) -0.004(3) 0.004(3) 0.000(3)
C307 0.046(5) 0.064(5) 0.056(5) 0.001(4) -0.004(3) -0.009(4)
C308 0.069(7) 0.116(10) 0.071(7) 0.003(6) -0.026(5) -0.023(6)
C35' 0.029(5) 0.026(5) 0.021(4) 0.007(4) 0.007(3) 0.002(4)
C36' 0.028(5) 0.016(4) 0.028(4) -0.005(4) 0.003(3) 0.002(3)
C37' 0.019(5) 0.047(6) 0.070(8) -0.022(5) 0.006(5) -0.007(4)
C38' 0.050(8) 0.044(7) 0.104(12) -0.030(7) 0.013(7) -0.019(6)
C309 0.0320(18) 0.0340(16) 0.0211(14) 0.0019(12) 0.0085(12) 0.0095(13)
C310 0.051(2) 0.051(2) 0.0215(16) 0.0055(14) 0.0145(15) 0.0200(18)
C311 0.048(2) 0.053(2) 0.0233(16) 0.0026(15) 0.0155(15) 0.0113(17)
C312 0.058(3) 0.053(2) 0.035(2) -0.0089(17) 0.0165(18) 0.006(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 W1 S3 172.80(2) . . ?
S1 W1 S2 89.93(2) . . ?
S3 W1 S2 89.69(3) . . ?
S1 W1 S4 89.72(3) . . ?
S3 W1 S4 89.70(3) . . ?
S2 W1 S4 172.36(2) . . ?
S1 W1 P1 92.37(3) . . ?
S3 W1 P1 94.83(3) . . ?
S2 W1 P1 92.78(2) . . ?
S4 W1 P1 94.86(3) . . ?
S1 W1 W2 57.010(18) . . ?
S3 W1 W2 117.167(19) . . ?
S2 W1 W2 57.117(17) . . ?
S4 W1 W2 116.733(18) . . ?
P1 W1 W2 133.43(2) . . ?
S1 W1 W3 117.054(18) . 7_566 ?
S3 W1 W3 57.117(18) . 7_566 ?
S2 W1 W3 57.000(16) . 7_566 ?
S4 W1 W3 116.681(17) . 7_566 ?
P1 W1 W3 135.265(19) . 7_566 ?
W2 W1 W3 60.092(4) . 7_566 ?
S1 W1 W3 56.944(17) . . ?
S3 W1 W3 117.131(17) . . ?
S2 W1 W3 117.027(17) . . ?
S4 W1 W3 56.827(18) . . ?
P1 W1 W3 134.665(19) . . ?
W2 W1 W3 59.960(4) . . ?
W3 W1 W3 90.029(6) 7_566 . ?
S1 W1 W2 116.950(17) . 7_566 ?
S3 W1 W2 57.121(17) . 7_566 ?
S2 W1 W2 116.887(17) . 7_566 ?
S4 W1 W2 56.801(17) . 7_566 ?
P1 W1 W2 136.57(2) . 7_566 ?
W2 W1 W2 89.999(5) . 7_566 ?
W3 W1 W2 59.930(5) 7_566 7_566 ?
W3 W1 W2 60.050(4) . 7_566 ?
S4 W2 S1 172.62(3) 7_566 . ?
S4 W2 S3 89.84(2) 7_566 7_566 ?
S1 W2 S3 90.00(2) . 7_566 ?
S4 W2 S2 89.34(2) 7_566 . ?
S1 W2 S2 89.88(2) . . ?
S3 W2 S2 172.64(3) 7_566 . ?
S4 W2 P2 94.30(3) 7_566 . ?
S1 W2 P2 93.08(3) . . ?
S3 W2 P2 91.99(3) 7_566 . ?
S2 W2 P2 95.37(3) . . ?
S4 W2 W3 117.201(18) 7_566 . ?
S1 W2 W3 56.962(17) . . ?
S3 W2 W3 57.086(19) 7_566 . ?
S2 W2 W3 117.125(18) . . ?
P2 W2 W3 133.254(19) . . ?
S4 W2 W1 116.874(19) 7_566 . ?
S1 W2 W1 56.936(18) . . ?
S3 W2 W1 117.095(19) 7_566 . ?
S2 W2 W1 57.110(18) . . ?
P2 W2 W1 135.682(19) . . ?
W3 W2 W1 60.064(4) . . ?
S4 W2 W1 57.237(18) 7_566 7_566 ?
S1 W2 W1 116.925(18) . 7_566 ?
S3 W2 W1 56.903(18) 7_566 7_566 ?
S2 W2 W1 116.886(17) . 7_566 ?
P2 W2 W1 134.270(19) . 7_566 ?
W3 W2 W1 60.015(4) . 7_566 ?
W1 W2 W1 89.999(5) . 7_566 ?
S4 W2 W3 56.919(18) 7_566 7_566 ?
S1 W2 W3 116.876(18) . 7_566 ?
S3 W2 W3 116.829(18) 7_566 7_566 ?
S2 W2 W3 56.960(17) . 7_566 ?
P2 W2 W3 136.707(19) . 7_566 ?
W3 W2 W3 90.029(6) . 7_566 ?
W1 W2 W3 59.988(5) . 7_566 ?
W1 W2 W3 59.966(4) 7_566 7_566 ?
S1 W3 S4 89.97(3) . . ?
S1 W3 S2 172.70(2) . 7_566 ?
S4 W3 S2 89.40(2) . 7_566 ?
S1 W3 S3 90.04(3) . 7_566 ?
S4 W3 S3 172.61(2) . 7_566 ?
S2 W3 S3 89.65(3) 7_566 7_566 ?
S1 W3 P3 91.27(3) . . ?
S4 W3 P3 92.06(3) . . ?
S2 W3 P3 96.03(3) 7_566 . ?
S3 W3 P3 95.33(3) 7_566 . ?
S1 W3 W2 57.008(17) . . ?
S4 W3 W2 117.156(17) . . ?
S2 W3 W2 117.132(17) 7_566 . ?
S3 W3 W2 57.109(17) 7_566 . ?
P3 W3 W2 134.31(2) . . ?
S1 W3 W1 117.009(18) . 7_566 ?
S4 W3 W1 116.778(17) . 7_566 ?
S2 W3 W1 57.122(17) 7_566 7_566 ?
S3 W3 W1 56.924(17) 7_566 7_566 ?
P3 W3 W1 137.89(2) . 7_566 ?
W2 W3 W1 60.053(5) . 7_566 ?
S1 W3 W1 56.916(18) . . ?
S4 W3 W1 57.235(17) . . ?
S2 W3 W1 117.029(17) 7_566 . ?
S3 W3 W1 117.030(17) 7_566 . ?
P3 W3 W1 132.13(2) . . ?
W2 W3 W1 59.976(5) . . ?
W1 W3 W1 89.970(6) 7_566 . ?
S1 W3 W2 116.855(18) . 7_566 ?
S4 W3 W2 56.894(17) . 7_566 ?
S2 W3 W2 57.085(17) 7_566 7_566 ?
S3 W3 W2 116.800(18) 7_566 7_566 ?
P3 W3 W2 135.58(2) . 7_566 ?
W2 W3 W2 89.970(5) . 7_566 ?
W1 W3 W2 59.918(4) 7_566 7_566 ?
W1 W3 W2 59.983(4) . 7_566 ?
W1 S1 W3 66.140(18) . . ?
W1 S1 W2 66.054(17) . . ?
W3 S1 W2 66.030(18) . . ?
W3 S2 W1 65.878(18) 7_566 . ?
W3 S2 W2 65.953(17) 7_566 . ?
W1 S2 W2 65.773(18) . . ?
W1 S3 W3 65.960(19) . 7_566 ?
W1 S3 W2 65.977(18) . 7_566 ?
W3 S3 W2 65.803(18) 7_566 7_566 ?
W2 S4 W3 66.186(18) 7_566 . ?
W2 S4 W1 65.962(18) 7_566 . ?
W3 S4 W1 65.938(19) . . ?
C11' P1 C109 91.3(4) . . ?
C11' P1 C105 111.4(4) . . ?
C109 P1 C105 104.53(15) . . ?
C11' P1 C101 16.7(3) . . ?
C109 P1 C101 106.5(3) . . ?
C105 P1 C101 100.1(3) . . ?
C11' P1 W1 116.7(4) . . ?
C109 P1 W1 114.53(11) . . ?
C105 P1 W1 115.29(10) . . ?
C101 P1 W1 114.4(3) . . ?
C21' P2 C205 92.3(7) . . ?
C21' P2 C209 108.0(11) . . ?
C205 P2 C209 104.05(16) . . ?
C21' P2 C201 12.8(7) . . ?
C205 P2 C201 104.9(2) . . ?
C209 P2 C201 102.6(4) . . ?
C21' P2 W2 120.2(11) . . ?
C205 P2 W2 115.09(12) . . ?
C209 P2 W2 114.26(11) . . ?
C201 P2 W2 114.5(4) . . ?
C35' P3 C301 84.5(6) . . ?
C35' P3 C309 106.1(5) . . ?
C301 P3 C309 106.6(4) . . ?
C35' P3 C305 16.7(3) . . ?
C301 P3 C305 101.0(6) . . ?
C309 P3 C305 103.0(3) . . ?
C35' P3 C31' 97.9(6) . . ?
C301 P3 C31' 13.5(5) . . ?
C309 P3 C31' 101.1(5) . . ?
C305 P3 C31' 114.5(5) . . ?
C35' P3 W3 122.6(4) . . ?
C301 P3 W3 117.8(4) . . ?
C309 P3 W3 114.74(10) . . ?
C305 P3 W3 111.8(2) . . ?
C31' P3 W3 111.1(4) . . ?
C102 C101 P1 116.4(6) . . ?
C101 C102 C103 113.8(7) . . ?
C104 C103 C102 112.2(7) . . ?
C12' C11' P1 113.8(8) . . ?
C11' C12' C13' 107.0(9) . . ?
C14' C13' C12' 104.3(6) . . ?
C106 C105 P1 117.3(2) . . ?
C107 C106 C105 113.8(3) . . ?
C108 C107 C106 113.5(4) . . ?
C110 C109 P1 115.7(2) . . ?
C109 C110 C111 111.8(3) . . ?
C112 C111 C110 113.1(4) . . ?
C202 C201 P2 115.0(6) . . ?
C203 C202 C201 115.6(6) . . ?
C204 C203 C202 114.3(7) . . ?
C22' C21' P2 112.5(16) . . ?
C23' C22' C21' 113.7(19) . . ?
C24' C23' C22' 116.6(18) . . ?
C206 C205 P2 115.0(2) . . ?
C27' C206 C205 112.5(7) . . ?
C27' C206 C207 29.0(9) . . ?
C205 C206 C207 114.5(6) . . ?
C208 C207 C206 108.7(10) . . ?
C28' C27' C206 122(2) . . ?
C210 C209 P2 117.5(2) . . ?
C211 C210 C209 113.9(3) . . ?
C210 C211 C212 112.9(4) . . ?
C302 C301 P3 111.0(7) . . ?
C303 C302 C301 114.0(8) . . ?
C302 C303 C304 113.5(8) . . ?
C32' C31' P3 116.4(10) . . ?
C31' C32' C33' 109.6(11) . . ?
C34' C33' C32' 111.7(12) . . ?
C306 C305 P3 115.0(5) . . ?
C307 C306 C305 113.8(7) . . ?
C308 C307 C306 113.7(7) . . ?
C36' C35' P3 110.9(7) . . ?
C37' C36' C35' 112.7(9) . . ?
C38' C37' C36' 112.7(9) . . ?
C310 C309 P3 116.5(2) . . ?
C311 C310 C309 113.6(3) . . ?
C312 C311 C310 113.7(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 S1 2.4522(7) . ?
W1 S3 2.4553(7) . ?
W1 S2 2.4624(7) . ?
W1 S4 2.4649(7) . ?
W1 P1 2.5202(8) . ?
W1 W2 2.67417(19) . ?
W1 W3 2.67604(17) 7_566 ?
W1 W3 2.67655(17) . ?
W1 W2 2.67701(18) 7_566 ?
W2 S4 2.4527(7) 7_566 ?
W2 S1 2.4543(7) . ?
W2 S3 2.4614(7) 7_566 ?
W2 S2 2.4626(7) . ?
W2 P2 2.5172(8) . ?
W2 W3 2.67374(19) . ?
W2 W1 2.67702(18) 7_566 ?
W2 W3 2.67884(18) 7_566 ?
W3 S1 2.4530(7) . ?
W3 S4 2.4535(8) . ?
W3 S2 2.4590(7) 7_566 ?
W3 S3 2.4607(8) 7_566 ?
W3 P3 2.5179(8) . ?
W3 W1 2.67599(18) 7_566 ?
W3 W2 2.67882(18) 7_566 ?
S2 W3 2.4591(7) 7_566 ?
S3 W3 2.4607(8) 7_566 ?
S3 W2 2.4614(7) 7_566 ?
S4 W2 2.4528(7) 7_566 ?
P1 C11' 1.822(15) . ?
P1 C109 1.826(3) . ?
P1 C105 1.833(3) . ?
P1 C101 1.847(10) . ?
P2 C21' 1.83(4) . ?
P2 C205 1.829(3) . ?
P2 C209 1.836(3) . ?
P2 C201 1.842(13) . ?
P3 C35' 1.709(12) . ?
P3 C301 1.749(11) . ?
P3 C309 1.834(3) . ?
P3 C305 1.943(9) . ?
P3 C31' 1.994(15) . ?
C101 C102 1.511(10) . ?
C102 C103 1.535(10) . ?
C103 C104 1.450(14) . ?
C11' C12' 1.511(14) . ?
C12' C13' 1.668(13) . ?
C13' C14' 1.5039 . ?
C105 C106 1.520(4) . ?
C106 C107 1.508(5) . ?
C107 C108 1.508(5) . ?
C109 C110 1.516(5) . ?
C110 C111 1.523(5) . ?
C111 C112 1.496(6) . ?
C201 C202 1.516(9) . ?
C202 C203 1.504(8) . ?
C203 C204 1.486(13) . ?
C21' C22' 1.53(3) . ?
C22' C23' 1.53(3) . ?
C23' C24' 1.41(3) . ?
C205 C206 1.527(5) . ?
C206 C27' 1.521(16) . ?
C206 C207 1.561(11) . ?
C207 C208 1.557(19) . ?
C27' C28' 1.38(3) . ?
C209 C210 1.524(5) . ?
C210 C211 1.502(5) . ?
C211 C212 1.507(6) . ?
C301 C302 1.542(11) . ?
C302 C303 1.494(12) . ?
C303 C304 1.500(12) . ?
C31' C32' 1.554(15) . ?
C32' C33' 1.57(2) . ?
C33' C34' 1.522(15) . ?
C305 C306 1.544(9) . ?
C306 C307 1.505(10) . ?
C307 C308 1.501(12) . ?
C35' C36' 1.540(12) . ?
C36' C37' 1.520(13) . ?
C37' C38' 1.520(15) . ?
C309 C310 1.532(4) . ?
C310 C311 1.526(5) . ?
C311 C312 1.503(5) . ?
|
1004002.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004002.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004002
loop_
_publ_author_name
'Jin, Song'
'Zhou, Ran'
'Scheuer, Ellen M.'
'Adamchuk, Jennifer'
'Rayburn, Lori L.'
'DiSalvo, Francis J.'
_publ_contact_author
;
Prof. Francis J. DiSalvo
Department of Chemistry and Chemical Biology
Cornell University
Ithaca, NY 14853
;
_publ_contact_author_email fjd3@cornell.edu
_publ_contact_author_fax 607-255-4137
_publ_contact_author_phone 607-255-7238
_publ_section_title
;
Synthesis, Characterization, and Ligand Exchange Studies of W~6~S~8~L~6~
Cluster Compounds
;
_journal_issue 12
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2666
_journal_page_last 2674
_journal_paper_doi 10.1021/ic001314q
_journal_volume 40
_journal_year 2001
_chemical_formula_moiety W6S8(PC18H15)6(C6H6)
_chemical_formula_sum 'C114 H96 P6 S8 W6'
_chemical_formula_weight 3011.31
_chemical_melting_point ?
_chemical_name_common 'Tungsten sulfide cluster with'
_chemical_name_systematic
;
octakis(mu!3$-sulfido)-hexakis(triphenylphophine)
-hexa-tungsten-(benzene)solvate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 96.3869(9)
_cell_angle_beta 93.7166(10)
_cell_angle_gamma 92.1225(10)
_cell_formula_units_Z 2
_cell_length_a 14.6107(6)
_cell_length_b 16.6282(7)
_cell_length_c 21.2344(9)
_cell_measurement_reflns_used ?
_cell_measurement_temperature 446(2)
_cell_measurement_theta_max ?
_cell_measurement_theta_min ?
_cell_volume 5111.0(4)
_computing_cell_refinement 'Bruker SAINT Plus'
_computing_data_collection 'BRUKER SMART'
_computing_data_reduction SHELXTL
_computing_molecular_graphics SHELXTL
_computing_publication_material SHELXTL
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature 446(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type ?
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0374
_diffrn_reflns_av_sigmaI/netI 0.0640
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_k_min -20
_diffrn_reflns_limit_l_max 27
_diffrn_reflns_limit_l_min -27
_diffrn_reflns_number 39842
_diffrn_reflns_theta_full 27.10
_diffrn_reflns_theta_max 27.10
_diffrn_reflns_theta_min 1.40
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number ?
_exptl_absorpt_coefficient_mu 7.031
_exptl_absorpt_correction_T_max 1
_exptl_absorpt_correction_T_min 0.246069
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details ?
_exptl_crystal_colour dark-red
_exptl_crystal_density_diffrn 1.957
_exptl_crystal_density_meas ?
_exptl_crystal_density_method .
_exptl_crystal_description block
_exptl_crystal_F_000 2884
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.1
_refine_diff_density_max 2.828
_refine_diff_density_min -1.731
_refine_diff_density_rms 0.182
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.957
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 1122
_refine_ls_number_reflns 21993
_refine_ls_number_restraints 36
_refine_ls_restrained_S_all 0.965
_refine_ls_R_factor_all 0.0723
_refine_ls_R_factor_gt 0.0368
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0767
_refine_ls_wR_factor_ref 0.0881
_reflns_number_gt 14342
_reflns_number_total 21993
_reflns_threshold_expression >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.
Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana
;
_cod_original_sg_symbol_H-M P-1
_cod_database_code 1004002
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 1.207180(19) 0.134264(16) 0.235630(12) 0.01473(7) Uani 1 1 d . . .
W2 W 1.137859(19) 0.278979(17) 0.222396(13) 0.01587(7) Uani 1 1 d . . .
W3 W 1.297096(19) 0.241117(17) 0.173198(13) 0.01492(7) Uani 1 1 d . . .
W4 W 1.364660(19) 0.208695(17) 0.287555(12) 0.01513(7) Uani 1 1 d . . .
W5 W 1.205463(19) 0.247094(17) 0.336632(13) 0.01579(7) Uani 1 1 d . . .
W6 W 1.29539(2) 0.353617(17) 0.274001(13) 0.01641(7) Uani 1 1 d . . .
S7 S 1.06549(12) 0.17784(11) 0.28183(8) 0.0207(4) Uani 1 1 d . . .
S8 S 1.35314(13) 0.31549(11) 0.37662(8) 0.0207(4) Uani 1 1 d . . .
S9 S 1.15005(12) 0.17230(11) 0.13304(8) 0.0186(4) Uani 1 1 d . . .
S10 S 1.43692(12) 0.30998(11) 0.22855(8) 0.0214(4) Uani 1 1 d . . .
S11 S 1.14517(13) 0.37850(11) 0.31649(9) 0.0223(4) Uani 1 1 d . . .
S12 S 1.35807(12) 0.11076(10) 0.19325(8) 0.0184(4) Uani 1 1 d . . .
S13 S 1.27221(13) 0.11612(11) 0.34220(8) 0.0211(4) Uani 1 1 d . . .
S14 S 1.22983(13) 0.37169(11) 0.16821(8) 0.0211(4) Uani 1 1 d . . .
P1 P 1.13748(13) -0.01192(11) 0.20759(9) 0.0199(4) Uani 1 1 d . . .
P2 P 0.99369(13) 0.34899(12) 0.18684(9) 0.0218(4) Uani 1 1 d . . .
P3 P 1.34553(13) 0.25070(11) 0.06013(8) 0.0193(4) Uani 1 1 d . . .
P4 P 1.50839(13) 0.13593(11) 0.32052(8) 0.0191(4) Uani 1 1 d . . .
P5 P 1.15342(13) 0.23956(12) 0.44904(8) 0.0206(4) Uani 1 1 d . A .
P6 P 1.36043(14) 0.50109(11) 0.29664(9) 0.0218(4) Uani 1 1 d . . .
C101 C 1.0385(5) -0.0229(4) 0.1492(3) 0.0242(17) Uani 1 1 d . . .
C102 C 0.9613(6) 0.0202(5) 0.1607(4) 0.045(2) Uani 1 1 d . . .
H10A H 0.9614 0.0579 0.1965 0.054 Uiso 1 1 calc R . .
C103 C 0.8851(7) 0.0079(6) 0.1200(5) 0.056(3) Uani 1 1 d . . .
H10B H 0.8320 0.0339 0.1304 0.068 Uiso 1 1 calc R . .
C104 C 0.8844(7) -0.0418(6) 0.0641(5) 0.052(3) Uani 1 1 d . . .
H10C H 0.8321 -0.0492 0.0363 0.062 Uiso 1 1 calc R . .
C105 C 0.9601(7) -0.0789(7) 0.0508(5) 0.066(3) Uani 1 1 d . . .
H10D H 0.9617 -0.1107 0.0120 0.079 Uiso 1 1 calc R . .
C106 C 1.0375(6) -0.0719(6) 0.0930(4) 0.049(3) Uani 1 1 d . . .
H10E H 1.0890 -0.1007 0.0829 0.058 Uiso 1 1 calc R . .
C107 C 1.0948(6) -0.0628(5) 0.2738(4) 0.0289(19) Uani 1 1 d . . .
C108 C 1.1513(6) -0.0620(5) 0.3282(4) 0.034(2) Uani 1 1 d . . .
H10F H 1.2091 -0.0360 0.3307 0.040 Uiso 1 1 calc R . .
C109 C 1.1232(7) -0.0995(5) 0.3792(4) 0.045(3) Uani 1 1 d . . .
H10G H 1.1621 -0.0977 0.4159 0.054 Uiso 1 1 calc R . .
C110 C 1.0394(7) -0.1389(6) 0.3764(5) 0.052(3) Uani 1 1 d . . .
H11A H 1.0207 -0.1637 0.4108 0.062 Uiso 1 1 calc R . .
C111 C 0.9835(7) -0.1413(6) 0.3226(5) 0.057(3) Uani 1 1 d . . .
H11B H 0.9266 -0.1689 0.3202 0.068 Uiso 1 1 calc R . .
C112 C 1.0097(6) -0.1033(5) 0.2710(4) 0.045(2) Uani 1 1 d . . .
H11C H 0.9702 -0.1052 0.2346 0.054 Uiso 1 1 calc R . .
C113 C 1.2154(5) -0.0867(4) 0.1741(3) 0.0219(16) Uani 1 1 d . . .
C114 C 1.2191(6) -0.1642(5) 0.1919(4) 0.036(2) Uani 1 1 d . . .
H11D H 1.1794 -0.1804 0.2210 0.043 Uiso 1 1 calc R . .
C115 C 1.2810(7) -0.2181(5) 0.1671(4) 0.045(3) Uani 1 1 d . . .
H11E H 1.2822 -0.2701 0.1793 0.054 Uiso 1 1 calc R . .
C116 C 1.3405(6) -0.1948(5) 0.1245(4) 0.039(2) Uani 1 1 d . . .
H11F H 1.3834 -0.2303 0.1087 0.047 Uiso 1 1 calc R . .
C117 C 1.3366(6) -0.1191(5) 0.1054(4) 0.040(2) Uani 1 1 d . . .
H11G H 1.3766 -0.1033 0.0763 0.048 Uiso 1 1 calc R . .
C118 C 1.2732(6) -0.0661(5) 0.1294(4) 0.0309(19) Uani 1 1 d . . .
H11H H 1.2697 -0.0154 0.1149 0.037 Uiso 1 1 calc R . .
C201 C 0.8944(5) 0.3513(4) 0.2365(3) 0.0251(17) Uani 1 1 d D . .
C202 C 0.8110(5) 0.3766(5) 0.2119(4) 0.038(2) Uani 1 1 d D . .
H20A H 0.8062 0.3933 0.1715 0.045 Uiso 1 1 calc R . .
C203 C 0.7345(6) 0.3767(6) 0.2481(4) 0.047(3) Uani 1 1 d D . .
H20B H 0.6791 0.3948 0.2323 0.056 Uiso 1 1 calc R . .
C204 C 0.7413(6) 0.3502(5) 0.3069(4) 0.039(2) Uani 1 1 d D . .
H20C H 0.6895 0.3472 0.3299 0.047 Uiso 1 1 calc R . .
C205 C 0.8246(6) 0.3280(5) 0.3322(4) 0.040(2) Uani 1 1 d D . .
H20D H 0.8296 0.3130 0.3731 0.048 Uiso 1 1 calc R . .
C206 C 0.9015(5) 0.3282(5) 0.2963(3) 0.0293(18) Uani 1 1 d D . .
H20E H 0.9576 0.3125 0.3131 0.035 Uiso 1 1 calc R . .
C207 C 1.0173(6) 0.4566(5) 0.1817(4) 0.042(2) Uani 1 1 d D . .
C208 C 1.0621(6) 0.4799(6) 0.1292(5) 0.060(3) Uani 1 1 d D . .
H20F H 1.0775 0.4415 0.0968 0.072 Uiso 1 1 calc R . .
C209 C 1.0824(7) 0.5612(7) 0.1274(7) 0.099(6) Uani 1 1 d D . .
H20G H 1.1090 0.5768 0.0918 0.119 Uiso 1 1 calc R . .
C210 C 1.0658(8) 0.6194(7) 0.1742(8) 0.112(7) Uani 1 1 d D . .
H21A H 1.0832 0.6734 0.1721 0.134 Uiso 1 1 calc R . .
C211 C 1.0224(8) 0.5963(6) 0.2251(7) 0.093(5) Uani 1 1 d D . .
H21B H 1.0069 0.6352 0.2572 0.112 Uiso 1 1 calc R . .
C212 C 1.0016(7) 0.5150(5) 0.2287(5) 0.052(3) Uani 1 1 d D . .
H21C H 0.9760 0.5001 0.2649 0.062 Uiso 1 1 calc R . .
C213 C 0.9385(5) 0.3094(5) 0.1088(3) 0.0279(18) Uani 1 1 d . . .
C214 C 0.9303(5) 0.2248(6) 0.0949(4) 0.034(2) Uani 1 1 d . . .
H21D H 0.9559 0.1922 0.1236 0.041 Uiso 1 1 calc R . .
C215 C 0.8852(6) 0.1897(7) 0.0397(4) 0.050(3) Uani 1 1 d . . .
H21E H 0.8795 0.1336 0.0316 0.060 Uiso 1 1 calc R . .
C216 C 0.8487(7) 0.2359(8) -0.0034(4) 0.062(3) Uani 1 1 d . . .
H21F H 0.8189 0.2112 -0.0410 0.075 Uiso 1 1 calc R . .
C217 C 0.8554(6) 0.3177(8) 0.0079(5) 0.058(3) Uani 1 1 d . . .
H21G H 0.8298 0.3488 -0.0219 0.070 Uiso 1 1 calc R . .
C218 C 0.9014(5) 0.3566(6) 0.0652(4) 0.042(2) Uani 1 1 d . . .
H21H H 0.9062 0.4128 0.0730 0.051 Uiso 1 1 calc R . .
C301 C 1.2699(5) 0.3139(4) 0.0162(3) 0.0246(17) Uani 1 1 d . . .
C302 C 1.2989(7) 0.3843(5) -0.0057(5) 0.057(3) Uani 1 1 d . . .
H30A H 1.3603 0.4019 0.0001 0.069 Uiso 1 1 calc R . .
C303 C 1.2337(8) 0.4299(6) -0.0373(6) 0.080(4) Uani 1 1 d . . .
H30B H 1.2527 0.4778 -0.0524 0.096 Uiso 1 1 calc R . .
C304 C 1.1445(7) 0.4043(6) -0.0457(5) 0.065(3) Uani 1 1 d . . .
H30C H 1.1020 0.4355 -0.0653 0.078 Uiso 1 1 calc R . .
C305 C 1.1170(6) 0.3339(6) -0.0258(4) 0.048(3) Uani 1 1 d . . .
H30D H 1.0560 0.3155 -0.0336 0.057 Uiso 1 1 calc R . .
C306 C 1.1780(6) 0.2885(5) 0.0060(4) 0.037(2) Uani 1 1 d . . .
H30E H 1.1575 0.2408 0.0206 0.044 Uiso 1 1 calc R . .
C307 C 1.3503(5) 0.1605(5) 0.0034(3) 0.0243(17) Uani 1 1 d . . .
C308 C 1.3717(7) 0.0868(5) 0.0234(4) 0.049(3) Uani 1 1 d . . .
H30F H 1.3795 0.0811 0.0665 0.059 Uiso 1 1 calc R . .
C309 C 1.3813(9) 0.0219(6) -0.0218(5) 0.071(4) Uani 1 1 d . . .
H30G H 1.3944 -0.0277 -0.0078 0.085 Uiso 1 1 calc R . .
C310 C 1.3729(7) 0.0258(6) -0.0849(4) 0.050(3) Uani 1 1 d . . .
H31A H 1.3807 -0.0197 -0.1134 0.060 Uiso 1 1 calc R . .
C311 C 1.3526(7) 0.0988(6) -0.1063(4) 0.046(2) Uani 1 1 d . . .
H31B H 1.3477 0.1036 -0.1496 0.055 Uiso 1 1 calc R . .
C312 C 1.3396(6) 0.1646(5) -0.0626(4) 0.036(2) Uani 1 1 d . . .
H31C H 1.3234 0.2132 -0.0772 0.044 Uiso 1 1 calc R . .
C313 C 1.4599(5) 0.2978(5) 0.0589(3) 0.0238(17) Uani 1 1 d . . .
C314 C 1.4818(5) 0.3729(5) 0.0905(4) 0.0308(19) Uani 1 1 d . . .
H31D H 1.4361 0.4013 0.1105 0.037 Uiso 1 1 calc R . .
C315 C 1.5692(6) 0.4079(5) 0.0938(4) 0.036(2) Uani 1 1 d . . .
H31E H 1.5814 0.4600 0.1143 0.044 Uiso 1 1 calc R . .
C316 C 1.6384(6) 0.3652(6) 0.0664(4) 0.041(2) Uani 1 1 d . . .
H31F H 1.6978 0.3881 0.0690 0.049 Uiso 1 1 calc R . .
C317 C 1.6195(6) 0.2891(5) 0.0353(4) 0.037(2) Uani 1 1 d . . .
H31G H 1.6663 0.2602 0.0170 0.045 Uiso 1 1 calc R . .
C318 C 1.5312(5) 0.2548(5) 0.0308(4) 0.0288(18) Uani 1 1 d . . .
H31H H 1.5188 0.2034 0.0093 0.035 Uiso 1 1 calc R . .
C401 C 1.6116(5) 0.1458(4) 0.2764(3) 0.0224(16) Uani 1 1 d . . .
C402 C 1.6046(6) 0.1713(4) 0.2163(3) 0.0282(18) Uani 1 1 d . . .
H40A H 1.5477 0.1839 0.1986 0.034 Uiso 1 1 calc R . .
C403 C 1.6828(6) 0.1782(5) 0.1823(4) 0.037(2) Uani 1 1 d . . .
H40B H 1.6782 0.1936 0.1414 0.044 Uiso 1 1 calc R . .
C404 C 1.7670(6) 0.1617(5) 0.2104(4) 0.040(2) Uani 1 1 d . . .
H40C H 1.8196 0.1688 0.1887 0.048 Uiso 1 1 calc R . .
C405 C 1.7753(6) 0.1349(5) 0.2696(4) 0.039(2) Uani 1 1 d . . .
H40D H 1.8321 0.1222 0.2873 0.046 Uiso 1 1 calc R . .
C406 C 1.6960(6) 0.1274(5) 0.3024(4) 0.035(2) Uani 1 1 d . . .
H40E H 1.7004 0.1097 0.3425 0.041 Uiso 1 1 calc R . .
C407 C 1.4880(5) 0.0246(5) 0.3114(3) 0.0247(17) Uani 1 1 d . . .
C408 C 1.4361(5) -0.0139(5) 0.3518(4) 0.0322(19) Uani 1 1 d . . .
H40F H 1.4139 0.0160 0.3868 0.039 Uiso 1 1 calc R . .
C409 C 1.4166(6) -0.0967(5) 0.3411(4) 0.035(2) Uani 1 1 d . . .
H40G H 1.3814 -0.1214 0.3691 0.042 Uiso 1 1 calc R . .
C410 C 1.4480(6) -0.1429(6) 0.2899(4) 0.044(2) Uani 1 1 d . . .
H41A H 1.4346 -0.1984 0.2828 0.053 Uiso 1 1 calc R . .
C411 C 1.5002(7) -0.1042(5) 0.2493(4) 0.044(2) Uani 1 1 d . . .
H41B H 1.5224 -0.1345 0.2145 0.053 Uiso 1 1 calc R . .
C412 C 1.5199(6) -0.0231(5) 0.2588(4) 0.0309(19) Uani 1 1 d . . .
H41C H 1.5548 0.0012 0.2304 0.037 Uiso 1 1 calc R . .
C413 C 1.5565(5) 0.1604(5) 0.4018(3) 0.0245(17) Uani 1 1 d . . .
C414 C 1.5902(6) 0.1029(6) 0.4399(3) 0.036(2) Uani 1 1 d . . .
H41D H 1.5825 0.0481 0.4251 0.043 Uiso 1 1 calc R . .
C415 C 1.6348(6) 0.1262(6) 0.4991(4) 0.040(2) Uani 1 1 d . . .
H41E H 1.6546 0.0874 0.5246 0.048 Uiso 1 1 calc R . .
C416 C 1.6496(6) 0.2072(6) 0.5197(4) 0.039(2) Uani 1 1 d . . .
H41F H 1.6805 0.2232 0.5590 0.046 Uiso 1 1 calc R . .
C417 C 1.6188(6) 0.2650(6) 0.4824(4) 0.041(2) Uani 1 1 d . . .
H41G H 1.6304 0.3198 0.4961 0.049 Uiso 1 1 calc R . .
C418 C 1.5706(5) 0.2414(5) 0.4246(4) 0.0314(19) Uani 1 1 d . . .
H41H H 1.5474 0.2805 0.4006 0.038 Uiso 1 1 calc R . .
C501 C 1.2261(5) 0.1829(5) 0.4999(3) 0.0269(18) Uani 1 1 d . . .
C502 C 1.3212(5) 0.1903(5) 0.4994(4) 0.0311(19) Uani 1 1 d . . .
H50A H 1.3469 0.2203 0.4700 0.037 Uiso 1 1 calc R . .
C503 C 1.3794(6) 0.1539(6) 0.5417(4) 0.042(2) Uani 1 1 d . . .
H50B H 1.4428 0.1596 0.5405 0.050 Uiso 1 1 calc R . .
C504 C 1.3414(6) 0.1097(5) 0.5848(4) 0.041(2) Uani 1 1 d . . .
H50C H 1.3795 0.0860 0.6136 0.049 Uiso 1 1 calc R . .
C505 C 1.2480(7) 0.0999(5) 0.5863(5) 0.048(3) Uani 1 1 d . . .
H50D H 1.2232 0.0697 0.6159 0.057 Uiso 1 1 calc R . .
C506 C 1.1907(5) 0.1349(5) 0.5436(4) 0.034(2) Uani 1 1 d . . .
H50E H 1.1275 0.1263 0.5439 0.041 Uiso 1 1 calc R . .
C507 C 1.0412(5) 0.1872(5) 0.4475(3) 0.0223(17) Uani 1 1 d . . .
C508 C 0.9628(5) 0.2267(5) 0.4624(4) 0.0316(19) Uani 1 1 d . . .
H50F H 0.9673 0.2820 0.4756 0.038 Uiso 1 1 calc R . .
C509 C 0.8765(6) 0.1859(6) 0.4581(4) 0.046(2) Uani 1 1 d . . .
H50G H 0.8241 0.2136 0.4678 0.055 Uiso 1 1 calc R . .
C510 C 0.8715(6) 0.1039(5) 0.4392(4) 0.035(2) Uani 1 1 d . . .
H51A H 0.8153 0.0753 0.4376 0.042 Uiso 1 1 calc R . .
C511 C 0.9471(6) 0.0644(5) 0.4228(4) 0.043(2) Uani 1 1 d . . .
H51B H 0.9416 0.0093 0.4086 0.051 Uiso 1 1 calc R . .
C512 C 1.0348(3) 0.1048(3) 0.4268(2) 0.035(2) Uani 1 1 d . . .
H51C H 1.0866 0.0770 0.4159 0.042 Uiso 1 1 calc R . .
C601 C 1.4573(3) 0.5201(3) 0.3557(2) 0.0272(18) Uani 1 1 d R . .
C602 C 1.5192(3) 0.4625(3) 0.3644(2) 0.038(2) Uani 1 1 d R . .
H60A H 1.5131 0.4131 0.3388 0.045 Uiso 1 1 calc R . .
C603 C 1.5918(6) 0.4762(6) 0.4109(4) 0.050(3) Uani 1 1 d . . .
H60B H 1.6333 0.4358 0.4157 0.061 Uiso 1 1 calc R . .
C604 C 1.6031(7) 0.5471(7) 0.4491(5) 0.058(3) Uani 1 1 d . . .
H60C H 1.6503 0.5548 0.4811 0.070 Uiso 1 1 calc R . .
C605 C 1.5435(8) 0.6075(7) 0.4399(5) 0.073(4) Uani 1 1 d . . .
H60D H 1.5515 0.6575 0.4645 0.088 Uiso 1 1 calc R . .
C606 C 1.4715(7) 0.5937(6) 0.3937(5) 0.052(3) Uani 1 1 d . . .
H60E H 1.4314 0.6349 0.3880 0.062 Uiso 1 1 calc R . .
C607 C 1.3989(6) 0.5462(4) 0.2274(4) 0.0282(18) Uani 1 1 d . . .
C608 C 1.3376(6) 0.5505(4) 0.1745(4) 0.0288(18) Uani 1 1 d . . .
H60F H 1.2767 0.5325 0.1755 0.035 Uiso 1 1 calc R . .
C609 C 1.3664(7) 0.5813(5) 0.1211(4) 0.039(2) Uani 1 1 d . . .
H60G H 1.3253 0.5829 0.0859 0.047 Uiso 1 1 calc R . .
C610 C 1.4572(7) 0.6100(5) 0.1197(4) 0.047(3) Uani 1 1 d . . .
H61A H 1.4768 0.6306 0.0836 0.056 Uiso 1 1 calc R . .
C611 C 1.5156(7) 0.6076(6) 0.1701(5) 0.054(3) Uani 1 1 d . . .
H61B H 1.5758 0.6274 0.1690 0.065 Uiso 1 1 calc R . .
C612 C 1.4890(6) 0.5762(5) 0.2245(4) 0.040(2) Uani 1 1 d . . .
H61C H 1.5312 0.5752 0.2591 0.048 Uiso 1 1 calc R . .
C613 C 1.2795(5) 0.5750(4) 0.3294(3) 0.0260(18) Uani 1 1 d . . .
C614 C 1.2372(6) 0.5553(5) 0.3825(4) 0.039(2) Uani 1 1 d . . .
H61D H 1.2501 0.5077 0.3998 0.046 Uiso 1 1 calc R . .
C615 C 1.1744(7) 0.6086(6) 0.4097(5) 0.057(3) Uani 1 1 d . . .
H61E H 1.1442 0.5950 0.4446 0.069 Uiso 1 1 calc R . .
C616 C 1.1569(7) 0.6797(6) 0.3859(5) 0.053(3) Uani 1 1 d . . .
H61F H 1.1165 0.7155 0.4048 0.063 Uiso 1 1 calc R . .
C617 C 1.2006(7) 0.6973(6) 0.3334(4) 0.051(3) Uani 1 1 d . . .
H61G H 1.1886 0.7456 0.3168 0.061 Uiso 1 1 calc R . .
C618 C 1.2631(4) 0.6450(4) 0.3037(2) 0.039(2) Uani 1 1 d . . .
H61H H 1.2918 0.6579 0.2681 0.047 Uiso 1 1 calc R . .
C1S C 1.3085(4) 0.2828(4) 0.7029(2) 0.116(5) Uiso 1 1 d R . .
H1SA H 1.3447 0.2731 0.6686 0.139 Uiso 1 1 calc R . .
C2S C 1.2827(4) 0.2195(4) 0.7365(2) 0.118(5) Uiso 1 1 d R . .
H2SA H 1.3015 0.1675 0.7247 0.142 Uiso 1 1 calc R . .
C3S C 1.2287(4) 0.2340(4) 0.7878(2) 0.131(6) Uiso 1 1 d R . .
H3SA H 1.2114 0.1917 0.8103 0.157 Uiso 1 1 calc R . .
C4S C 1.2006(4) 0.3118(4) 0.8054(2) 0.135(6) Uiso 1 1 d R . .
H4SA H 1.1645 0.3215 0.8397 0.162 Uiso 1 1 calc R . .
C5S C 1.2264(4) 0.3750(4) 0.7717(2) 0.144(7) Uiso 1 1 d R . .
H5SA H 1.2076 0.4271 0.7835 0.172 Uiso 1 1 calc R . .
C6S C 1.2804(4) 0.3605(4) 0.7205(2) 0.121(6) Uiso 1 1 d R . .
H6SA H 1.2977 0.4029 0.6980 0.146 Uiso 1 1 calc R . .
C513 C 1.1372(5) 0.3324(5) 0.5028(3) 0.0295(18) Uiso 1 1 d D . .
C514 C 1.1361(5) 0.3279(4) 0.5648(3) 0.070(4) Uiso 0.746(11) 1 d PD A 1
H51D H 1.1428 0.2781 0.5803 0.084 Uiso 0.746(11) 1 calc PR A 1
C515 C 1.1249(5) 0.3965(4) 0.6068(3) 0.087(6) Uiso 0.746(11) 1 d PRD A 1
H51E H 1.1290 0.3934 0.6504 0.104 Uiso 0.746(11) 1 calc PR A 1
C524 C 1.0942(5) 0.3140(4) 0.5618(3) 0.032(8) Uiso 0.254(11) 1 d PRD A 2
H52A H 1.0732 0.2635 0.5711 0.039 Uiso 0.254(11) 1 calc PR A 2
C525 C 1.0914(5) 0.3943(4) 0.6034(3) 0.021(7) Uiso 0.254(11) 1 d PRD A 2
H52C H 1.0776 0.3925 0.6453 0.025 Uiso 0.254(11) 1 calc PR A 2
C516 C 1.1076(5) 0.4699(4) 0.5837(3) 0.100(5) Uiso 1 1 d RD . .
H51F H 1.1002 0.5159 0.6118 0.120 Uiso 1 1 calc R A 1
C517 C 1.1015(5) 0.4746(4) 0.5187(3) 0.208(14) Uiso 0.746(11) 1 d PRD A 1
H51G H 1.0900 0.5237 0.5032 0.250 Uiso 0.746(11) 1 calc PR A 1
C518 C 1.1127(5) 0.4059(4) 0.4767(3) 0.108(7) Uiso 0.746(11) 1 d PRD A 1
H51H H 1.1046 0.4072 0.4330 0.130 Uiso 0.746(11) 1 calc PR A 1
C527 C 1.1692(14) 0.4731(11) 0.5364(8) 0.010(5) Uiso 0.254(11) 1 d PD A 2
H52D H 1.2051 0.5197 0.5335 0.012 Uiso 0.254(11) 1 calc PR A 2
C528 C 1.1748(13) 0.4030(8) 0.4932(8) 0.001(5) Uiso 0.254(11) 1 d PD A 2
H52E H 1.2059 0.4067 0.4567 0.001 Uiso 0.254(11) 1 calc PR A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.01276(16) 0.01434(14) 0.01629(13) -0.00278(12) 0.00187(11) 0.00220(11)
W2 0.01109(16) 0.01577(14) 0.02002(14) -0.00184(12) 0.00081(11) 0.00305(11)
W3 0.01142(16) 0.01525(14) 0.01750(13) -0.00195(12) 0.00209(11) 0.00243(11)
W4 0.01068(16) 0.01748(15) 0.01641(13) -0.00297(12) 0.00176(11) 0.00308(11)
W5 0.01122(16) 0.01789(15) 0.01733(13) -0.00376(12) 0.00264(11) 0.00267(11)
W6 0.01257(16) 0.01500(14) 0.02049(14) -0.00378(12) 0.00133(11) 0.00204(11)
S7 0.0129(10) 0.0235(10) 0.0250(9) -0.0002(8) 0.0025(7) -0.0013(7)
S8 0.0163(10) 0.0246(10) 0.0190(8) -0.0049(8) -0.0023(7) -0.0016(8)
S9 0.0157(10) 0.0194(9) 0.0194(8) -0.0019(8) -0.0024(7) 0.0001(7)
S10 0.0134(10) 0.0244(10) 0.0253(9) -0.0030(8) 0.0044(7) -0.0001(7)
S11 0.0169(11) 0.0197(9) 0.0292(9) -0.0037(8) 0.0017(8) 0.0070(7)
S12 0.0179(10) 0.0181(9) 0.0184(8) -0.0038(8) 0.0027(7) 0.0060(7)
S13 0.0210(11) 0.0228(10) 0.0194(8) 0.0022(8) 0.0021(7) 0.0010(8)
S14 0.0214(11) 0.0169(9) 0.0250(9) 0.0017(8) 0.0019(7) 0.0025(7)
P1 0.0199(11) 0.0168(9) 0.0226(9) -0.0022(8) 0.0061(8) -0.0004(8)
P2 0.0151(11) 0.0233(10) 0.0280(10) 0.0045(9) 0.0025(8) 0.0054(8)
P3 0.0166(11) 0.0209(10) 0.0202(9) -0.0013(8) 0.0053(7) 0.0034(8)
P4 0.0138(11) 0.0251(10) 0.0178(9) -0.0012(8) 0.0013(7) 0.0031(8)
P5 0.0147(11) 0.0264(10) 0.0198(9) -0.0039(9) 0.0041(7) 0.0016(8)
P6 0.0208(11) 0.0157(9) 0.0281(10) -0.0042(9) 0.0051(8) 0.0017(8)
C101 0.022(5) 0.019(4) 0.030(4) -0.004(3) 0.005(3) -0.001(3)
C102 0.030(6) 0.041(5) 0.057(6) -0.026(5) -0.007(4) 0.011(4)
C103 0.028(6) 0.049(6) 0.082(7) -0.029(6) -0.013(5) 0.014(5)
C104 0.028(6) 0.067(7) 0.056(6) -0.013(6) -0.007(5) 0.007(5)
C105 0.044(8) 0.092(9) 0.050(6) -0.040(6) -0.007(5) 0.008(6)
C106 0.023(5) 0.072(7) 0.044(5) -0.030(5) 0.006(4) 0.015(5)
C107 0.033(5) 0.022(4) 0.032(4) -0.003(4) 0.015(4) 0.007(3)
C108 0.047(6) 0.023(4) 0.030(4) 0.001(4) 0.007(4) 0.006(4)
C109 0.072(8) 0.030(5) 0.036(5) 0.008(4) 0.013(5) 0.013(5)
C110 0.052(7) 0.058(7) 0.056(6) 0.027(6) 0.034(5) 0.031(5)
C111 0.036(6) 0.065(7) 0.076(7) 0.028(6) 0.020(5) -0.001(5)
C112 0.026(5) 0.055(6) 0.058(6) 0.022(5) 0.012(4) -0.001(4)
C113 0.020(4) 0.026(4) 0.019(3) -0.003(3) 0.002(3) 0.003(3)
C114 0.050(6) 0.029(5) 0.031(4) 0.001(4) 0.015(4) 0.012(4)
C115 0.080(8) 0.030(5) 0.027(4) -0.002(4) 0.003(4) 0.029(5)
C116 0.036(6) 0.044(5) 0.034(5) -0.017(4) 0.002(4) 0.021(4)
C117 0.044(6) 0.032(5) 0.040(5) -0.016(4) 0.016(4) 0.002(4)
C118 0.038(5) 0.018(4) 0.036(4) -0.008(4) 0.012(4) -0.004(3)
C201 0.017(4) 0.022(4) 0.036(4) -0.002(4) 0.007(3) 0.003(3)
C202 0.028(5) 0.055(6) 0.031(4) 0.004(4) 0.009(4) 0.017(4)
C203 0.013(5) 0.074(7) 0.055(6) 0.000(6) 0.013(4) 0.014(4)
C204 0.025(5) 0.045(5) 0.043(5) -0.016(5) 0.019(4) 0.000(4)
C205 0.039(6) 0.042(5) 0.042(5) 0.006(4) 0.020(4) 0.008(4)
C206 0.021(5) 0.032(5) 0.035(4) -0.002(4) 0.007(3) 0.009(3)
C207 0.016(5) 0.035(5) 0.077(7) 0.022(5) -0.005(4) -0.001(4)
C208 0.033(6) 0.064(7) 0.095(8) 0.053(7) 0.005(5) 0.009(5)
C209 0.038(7) 0.078(9) 0.194(17) 0.097(12) -0.027(8) -0.015(7)
C210 0.037(8) 0.033(7) 0.26(2) 0.050(11) -0.046(10) -0.023(6)
C211 0.043(8) 0.041(7) 0.186(16) -0.002(9) -0.036(9) -0.007(6)
C212 0.041(6) 0.026(5) 0.086(8) -0.006(5) -0.006(5) 0.005(4)
C213 0.016(4) 0.048(5) 0.021(4) 0.005(4) 0.005(3) 0.004(4)
C214 0.013(4) 0.058(6) 0.031(4) -0.003(4) 0.004(3) 0.007(4)
C215 0.025(5) 0.093(8) 0.027(4) -0.023(5) 0.005(4) 0.015(5)
C216 0.030(6) 0.123(11) 0.029(5) -0.021(7) 0.002(4) 0.025(7)
C217 0.015(5) 0.124(11) 0.043(6) 0.034(7) 0.003(4) 0.022(6)
C218 0.019(5) 0.074(7) 0.040(5) 0.019(5) 0.010(4) 0.020(4)
C301 0.026(5) 0.023(4) 0.024(4) -0.005(3) 0.009(3) 0.010(3)
C302 0.044(6) 0.038(6) 0.088(8) 0.025(6) -0.032(6) -0.012(5)
C303 0.070(9) 0.040(6) 0.128(11) 0.038(7) -0.048(8) -0.006(6)
C304 0.055(8) 0.047(6) 0.088(8) 0.007(6) -0.035(6) 0.022(5)
C305 0.024(6) 0.080(8) 0.039(5) 0.007(5) -0.001(4) 0.016(5)
C306 0.039(6) 0.042(5) 0.032(4) 0.014(4) 0.004(4) 0.003(4)
C307 0.016(4) 0.032(4) 0.025(4) -0.004(4) 0.009(3) 0.001(3)
C308 0.096(9) 0.019(4) 0.033(5) -0.002(4) 0.015(5) 0.003(5)
C309 0.149(12) 0.026(5) 0.041(6) -0.002(5) 0.025(7) 0.022(6)
C310 0.073(8) 0.041(6) 0.034(5) -0.022(5) 0.017(5) -0.001(5)
C311 0.061(7) 0.055(6) 0.020(4) -0.011(4) 0.006(4) 0.010(5)
C312 0.048(6) 0.032(5) 0.026(4) -0.007(4) -0.003(4) 0.008(4)
C313 0.025(5) 0.029(4) 0.018(3) 0.004(3) 0.003(3) 0.005(3)
C314 0.026(5) 0.030(5) 0.038(4) 0.005(4) 0.005(4) 0.008(4)
C315 0.031(5) 0.030(5) 0.047(5) -0.001(4) 0.004(4) -0.005(4)
C316 0.019(5) 0.057(6) 0.050(5) 0.015(5) 0.007(4) -0.001(4)
C317 0.023(5) 0.047(6) 0.043(5) 0.001(5) 0.015(4) 0.004(4)
C318 0.020(5) 0.030(4) 0.034(4) -0.007(4) 0.007(3) -0.002(3)
C401 0.021(5) 0.022(4) 0.023(4) -0.004(3) 0.005(3) -0.001(3)
C402 0.030(5) 0.027(4) 0.029(4) 0.001(4) 0.009(3) 0.004(3)
C403 0.046(6) 0.030(5) 0.036(5) -0.001(4) 0.020(4) 0.007(4)
C404 0.033(6) 0.033(5) 0.053(6) -0.013(5) 0.028(4) -0.010(4)
C405 0.015(5) 0.050(6) 0.048(5) -0.014(5) 0.013(4) 0.005(4)
C406 0.027(5) 0.044(5) 0.035(4) 0.004(4) 0.010(4) 0.006(4)
C407 0.018(4) 0.028(4) 0.028(4) 0.010(4) -0.007(3) 0.003(3)
C408 0.029(5) 0.034(5) 0.034(4) 0.004(4) 0.002(4) 0.005(4)
C409 0.040(6) 0.030(5) 0.035(5) 0.009(4) 0.001(4) -0.003(4)
C410 0.041(6) 0.036(5) 0.053(6) 0.003(5) -0.006(4) -0.003(4)
C411 0.063(7) 0.031(5) 0.034(5) -0.013(4) 0.006(4) 0.004(4)
C412 0.040(5) 0.026(4) 0.027(4) -0.003(4) 0.012(4) 0.005(4)
C413 0.011(4) 0.036(4) 0.026(4) -0.004(4) 0.001(3) 0.009(3)
C414 0.034(5) 0.051(6) 0.023(4) 0.002(4) 0.004(3) 0.016(4)
C415 0.030(5) 0.057(6) 0.033(5) 0.003(5) 0.004(4) 0.005(4)
C416 0.020(5) 0.064(6) 0.029(4) -0.006(5) 0.002(3) 0.003(4)
C417 0.027(5) 0.048(6) 0.043(5) -0.006(5) 0.004(4) -0.006(4)
C418 0.020(5) 0.041(5) 0.032(4) -0.005(4) 0.002(3) 0.011(4)
C501 0.022(5) 0.031(4) 0.027(4) -0.004(4) 0.006(3) 0.008(3)
C502 0.010(4) 0.049(5) 0.034(4) 0.004(4) 0.003(3) -0.003(4)
C503 0.032(6) 0.060(6) 0.032(4) 0.000(5) 0.002(4) 0.009(5)
C504 0.042(6) 0.034(5) 0.045(5) -0.004(4) -0.005(4) 0.009(4)
C505 0.042(6) 0.041(6) 0.063(6) 0.020(5) -0.002(5) 0.006(4)
C506 0.014(4) 0.042(5) 0.045(5) 0.004(4) 0.001(4) 0.001(4)
C507 0.014(4) 0.038(5) 0.014(3) -0.001(3) 0.004(3) -0.001(3)
C508 0.022(5) 0.036(5) 0.040(5) 0.008(4) 0.013(4) 0.007(4)
C509 0.018(5) 0.063(7) 0.057(6) 0.007(6) 0.009(4) 0.007(4)
C510 0.017(5) 0.051(6) 0.035(4) 0.003(4) -0.001(3) -0.011(4)
C511 0.035(6) 0.027(5) 0.059(6) -0.021(5) 0.006(4) -0.009(4)
C512 0.018(5) 0.037(5) 0.047(5) -0.014(4) 0.005(4) -0.005(4)
C601 0.027(5) 0.024(4) 0.029(4) -0.002(4) 0.002(3) -0.005(3)
C602 0.018(5) 0.038(5) 0.052(5) -0.010(5) -0.001(4) -0.001(4)
C603 0.038(6) 0.048(6) 0.059(6) -0.014(5) -0.017(5) 0.009(5)
C604 0.042(7) 0.064(7) 0.061(7) -0.021(6) -0.017(5) 0.001(5)
C605 0.062(9) 0.056(7) 0.085(8) -0.056(6) -0.025(6) 0.014(6)
C606 0.041(6) 0.033(5) 0.071(7) -0.024(5) -0.021(5) 0.007(4)
C607 0.029(5) 0.015(4) 0.040(4) -0.004(4) 0.004(4) 0.007(3)
C608 0.036(5) 0.017(4) 0.034(4) 0.001(4) 0.005(4) 0.004(3)
C609 0.058(7) 0.022(4) 0.038(5) 0.001(4) 0.002(4) 0.011(4)
C610 0.055(7) 0.040(5) 0.051(6) 0.013(5) 0.022(5) 0.008(5)
C611 0.036(6) 0.066(7) 0.065(7) 0.020(6) 0.020(5) 0.005(5)
C612 0.026(5) 0.045(5) 0.051(5) 0.013(5) 0.012(4) 0.002(4)
C613 0.022(5) 0.026(4) 0.028(4) -0.009(4) 0.005(3) -0.003(3)
C614 0.049(6) 0.017(4) 0.050(5) -0.003(4) 0.023(5) -0.001(4)
C615 0.058(8) 0.044(6) 0.065(7) -0.026(6) 0.037(6) -0.018(5)
C616 0.036(6) 0.044(6) 0.073(7) -0.022(6) 0.013(5) 0.015(5)
C617 0.066(8) 0.042(6) 0.044(5) -0.004(5) -0.003(5) 0.033(5)
C618 0.054(6) 0.035(5) 0.031(4) 0.003(4) 0.007(4) 0.017(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S9 W1 S7 90.12(6) . . ?
S9 W1 S13 171.90(6) . . ?
S7 W1 S13 89.24(6) . . ?
S9 W1 S12 89.61(6) . . ?
S7 W1 S12 171.74(6) . . ?
S13 W1 S12 89.86(6) . . ?
S9 W1 P1 91.49(6) . . ?
S7 W1 P1 90.89(6) . . ?
S13 W1 P1 96.59(6) . . ?
S12 W1 P1 97.37(6) . . ?
S9 W1 W2 57.42(4) . . ?
S7 W1 W2 57.11(4) . . ?
S13 W1 W2 115.89(5) . . ?
S12 W1 W2 116.26(4) . . ?
P1 W1 W2 131.73(5) . . ?
S9 W1 W4 116.77(4) . . ?
S7 W1 W4 116.93(5) . . ?
S13 W1 W4 56.71(4) . . ?
S12 W1 W4 56.18(4) . . ?
P1 W1 W4 138.56(5) . . ?
W2 W1 W4 89.704(13) . . ?
S9 W1 W3 56.92(4) . . ?
S7 W1 W3 116.96(4) . . ?
S13 W1 W3 116.50(4) . . ?
S12 W1 W3 56.47(4) . . ?
P1 W1 W3 135.43(4) . . ?
W2 W1 W3 59.883(11) . . ?
W4 W1 W3 59.880(10) . . ?
S9 W1 W5 117.10(5) . . ?
S7 W1 W5 57.14(4) . . ?
S13 W1 W5 56.20(4) . . ?
S12 W1 W5 115.95(4) . . ?
P1 W1 W5 134.64(4) . . ?
W2 W1 W5 59.737(11) . . ?
W4 W1 W5 59.831(11) . . ?
W3 W1 W5 89.718(12) . . ?
S14 W2 S11 89.90(6) . . ?
S14 W2 S7 172.03(6) . . ?
S11 W2 S7 90.32(6) . . ?
S14 W2 S9 89.59(6) . . ?
S11 W2 S9 172.39(6) . . ?
S7 W2 S9 89.14(6) . . ?
S14 W2 P2 89.24(6) . . ?
S11 W2 P2 85.63(6) . . ?
S7 W2 P2 98.72(6) . . ?
S9 W2 P2 101.95(6) . . ?
S14 W2 W5 116.71(5) . . ?
S11 W2 W5 57.16(4) . . ?
S7 W2 W5 57.22(4) . . ?
S9 W2 W5 116.60(4) . . ?
P2 W2 W5 132.20(4) . . ?
S14 W2 W3 56.36(4) . . ?
S11 W2 W3 117.12(5) . . ?
S7 W2 W3 116.77(5) . . ?
S9 W2 W3 56.72(4) . . ?
P2 W2 W3 136.18(4) . . ?
W5 W2 W3 90.194(13) . . ?
S14 W2 W1 116.47(5) . . ?
S11 W2 W1 117.41(4) . . ?
S7 W2 W1 56.65(4) . . ?
S9 W2 W1 56.37(4) . . ?
P2 W2 W1 143.78(5) . . ?
W5 W2 W1 60.291(11) . . ?
W3 W2 W1 60.155(10) . . ?
S14 W2 W6 56.62(4) . . ?
S11 W2 W6 57.09(4) . . ?
S7 W2 W6 117.31(4) . . ?
S9 W2 W6 116.72(4) . . ?
P2 W2 W6 125.77(5) . . ?
W5 W2 W6 60.159(11) . . ?
W3 W2 W6 60.062(11) . . ?
W1 W2 W6 90.383(13) . . ?
S14 W3 S12 172.05(6) . . ?
S14 W3 S9 90.27(6) . . ?
S12 W3 S9 89.75(6) . . ?
S14 W3 S10 89.52(6) . . ?
S12 W3 S10 89.34(6) . . ?
S9 W3 S10 171.95(6) . . ?
S14 W3 P3 87.36(6) . . ?
S12 W3 P3 100.59(6) . . ?
S9 W3 P3 91.81(6) . . ?
S10 W3 P3 96.23(6) . . ?
S14 W3 W2 56.81(4) . . ?
S12 W3 W2 117.01(4) . . ?
S9 W3 W2 57.32(4) . . ?
S10 W3 W2 116.32(4) . . ?
P3 W3 W2 128.89(4) . . ?
S14 W3 W4 116.77(5) . . ?
S12 W3 W4 56.42(4) . . ?
S9 W3 W4 116.43(4) . . ?
S10 W3 W4 56.82(4) . . ?
P3 W3 W4 141.11(4) . . ?
W2 W3 W4 89.815(12) . . ?
S14 W3 W6 56.74(4) . . ?
S12 W3 W6 116.48(4) . . ?
S9 W3 W6 117.29(4) . . ?
S10 W3 W6 56.35(4) . . ?
P3 W3 W6 131.32(4) . . ?
W2 W3 W6 60.037(11) . . ?
W4 W3 W6 60.091(11) . . ?
S14 W3 W1 116.73(4) . . ?
S12 W3 W1 57.14(4) . . ?
S9 W3 W1 56.47(4) . . ?
S10 W3 W1 116.75(4) . . ?
P3 W3 W1 137.76(4) . . ?
W2 W3 W1 59.962(10) . . ?
W4 W3 W1 59.994(10) . . ?
W6 W3 W1 90.258(12) . . ?
S12 W4 S13 90.72(6) . . ?
S12 W4 S10 89.89(6) . . ?
S13 W4 S10 171.93(6) . . ?
S12 W4 S8 172.38(6) . . ?
S13 W4 S8 89.62(6) . . ?
S10 W4 S8 88.73(6) . . ?
S12 W4 P4 84.25(6) . . ?
S13 W4 P4 89.30(6) . . ?
S10 W4 P4 98.77(6) . . ?
S8 W4 P4 103.36(6) . . ?
S12 W4 W5 117.47(4) . . ?
S13 W4 W5 56.38(4) . . ?
S10 W4 W5 116.47(5) . . ?
S8 W4 W5 56.87(4) . . ?
P4 W4 W5 137.14(4) . . ?
S12 W4 W3 56.88(4) . . ?
S13 W4 W3 116.90(4) . . ?
S10 W4 W3 57.20(4) . . ?
S8 W4 W3 116.43(4) . . ?
P4 W4 W3 131.06(4) . . ?
W5 W4 W3 90.079(13) . . ?
S12 W4 W1 57.33(4) . . ?
S13 W4 W1 56.87(4) . . ?
S10 W4 W1 117.26(4) . . ?
S8 W4 W1 117.02(4) . . ?
P4 W4 W1 124.72(4) . . ?
W5 W4 W1 60.214(11) . . ?
W3 W4 W1 60.126(10) . . ?
S12 W4 W6 116.88(4) . . ?
S13 W4 W6 116.41(5) . . ?
S10 W4 W6 56.43(4) . . ?
S8 W4 W6 56.45(4) . . ?
P4 W4 W6 144.81(4) . . ?
W5 W4 W6 60.070(10) . . ?
W3 W4 W6 60.022(11) . . ?
W1 W4 W6 90.294(13) . . ?
S13 W5 S11 172.28(6) . . ?
S13 W5 S8 90.18(6) . . ?
S11 W5 S8 89.62(6) . . ?
S13 W5 S7 89.28(6) . . ?
S11 W5 S7 89.85(6) . . ?
S8 W5 S7 172.08(6) . . ?
S13 W5 P5 88.24(6) . . ?
S11 W5 P5 99.48(6) . . ?
S8 W5 P5 92.70(6) . . ?
S7 W5 P5 95.18(6) . . ?
S13 W5 W2 116.86(4) . . ?
S11 W5 W2 56.66(4) . . ?
S8 W5 W2 116.56(4) . . ?
S7 W5 W2 57.01(4) . . ?
P5 W5 W2 139.71(5) . . ?
S13 W5 W4 56.97(4) . . ?
S11 W5 W4 116.91(4) . . ?
S8 W5 W4 57.15(4) . . ?
S7 W5 W4 116.39(4) . . ?
P5 W5 W4 130.21(4) . . ?
W2 W5 W4 89.911(12) . . ?
S13 W5 W6 117.00(4) . . ?
S11 W5 W6 56.91(4) . . ?
S8 W5 W6 56.53(4) . . ?
S7 W5 W6 117.01(4) . . ?
P5 W5 W6 137.70(5) . . ?
W2 W5 W6 60.067(11) . . ?
W4 W5 W6 60.072(10) . . ?
S13 W5 W1 56.93(4) . . ?
S11 W5 W1 116.59(5) . . ?
S8 W5 W1 117.04(5) . . ?
S7 W5 W1 56.47(4) . . ?
P5 W5 W1 131.76(5) . . ?
W2 W5 W1 59.972(11) . . ?
W4 W5 W1 59.955(11) . . ?
W6 W5 W1 90.146(12) . . ?
S14 W6 S10 89.88(6) . . ?
S14 W6 S8 171.86(6) . . ?
S10 W6 S8 89.60(6) . . ?
S14 W6 S11 89.53(6) . . ?
S10 W6 S11 172.28(6) . . ?
S8 W6 S11 89.89(6) . . ?
S14 W6 P6 93.75(6) . . ?
S10 W6 P6 91.31(6) . . ?
S8 W6 P6 94.38(6) . . ?
S11 W6 P6 96.41(6) . . ?
S14 W6 W2 56.63(4) . . ?
S10 W6 W2 117.16(5) . . ?
S8 W6 W2 116.74(4) . . ?
S11 W6 W2 56.53(5) . . ?
P6 W6 W2 136.27(5) . . ?
S14 W6 W3 56.30(4) . . ?
S10 W6 W3 57.32(5) . . ?
S8 W6 W3 117.05(5) . . ?
S11 W6 W3 116.39(5) . . ?
P6 W6 W3 132.92(4) . . ?
W2 W6 W3 59.901(11) . . ?
S14 W6 W5 116.34(4) . . ?
S10 W6 W5 116.85(4) . . ?
S8 W6 W5 57.01(4) . . ?
S11 W6 W5 56.85(4) . . ?
P6 W6 W5 137.18(4) . . ?
W2 W6 W5 59.774(11) . . ?
W3 W6 W5 89.879(12) . . ?
S14 W6 W4 116.12(4) . . ?
S10 W6 W4 57.02(4) . . ?
S8 W6 W4 57.21(5) . . ?
S11 W6 W4 116.64(4) . . ?
P6 W6 W4 134.04(5) . . ?
W2 W6 W4 89.619(13) . . ?
W3 W6 W4 59.887(11) . . ?
W5 W6 W4 59.858(10) . . ?
W1 S7 W2 66.23(4) . . ?
W1 S7 W5 66.39(5) . . ?
W2 S7 W5 65.77(4) . . ?
W6 S8 W5 66.46(5) . . ?
W6 S8 W4 66.34(5) . . ?
W5 S8 W4 65.98(5) . . ?
W1 S9 W3 66.61(5) . . ?
W1 S9 W2 66.21(5) . . ?
W3 S9 W2 65.96(5) . . ?
W6 S10 W4 66.55(4) . . ?
W6 S10 W3 66.33(5) . . ?
W4 S10 W3 65.98(5) . . ?
W2 S11 W5 66.18(5) . . ?
W2 S11 W6 66.38(5) . . ?
W5 S11 W6 66.23(5) . . ?
W4 S12 W3 66.70(5) . . ?
W4 S12 W1 66.49(5) . . ?
W3 S12 W1 66.39(5) . . ?
W5 S13 W4 66.65(4) . . ?
W5 S13 W1 66.87(4) . . ?
W4 S13 W1 66.43(4) . . ?
W3 S14 W6 66.96(4) . . ?
W3 S14 W2 66.83(4) . . ?
W6 S14 W2 66.74(4) . . ?
C101 P1 C113 103.0(3) . . ?
C101 P1 C107 102.7(3) . . ?
C113 P1 C107 101.2(3) . . ?
C101 P1 W1 115.3(2) . . ?
C113 P1 W1 115.7(2) . . ?
C107 P1 W1 116.8(3) . . ?
C207 P2 C213 104.8(4) . . ?
C207 P2 C201 101.9(4) . . ?
C213 P2 C201 101.1(3) . . ?
C207 P2 W2 111.8(3) . . ?
C213 P2 W2 116.0(3) . . ?
C201 P2 W2 119.3(2) . . ?
C313 P3 C307 102.3(3) . . ?
C313 P3 C301 104.7(3) . . ?
C307 P3 C301 101.9(3) . . ?
C313 P3 W3 112.8(2) . . ?
C307 P3 W3 121.3(2) . . ?
C301 P3 W3 112.1(2) . . ?
C413 P4 C401 100.9(3) . . ?
C413 P4 C407 104.4(3) . . ?
C401 P4 C407 101.1(3) . . ?
C413 P4 W4 117.2(2) . . ?
C401 P4 W4 119.1(2) . . ?
C407 P4 W4 111.9(2) . . ?
C507 P5 C501 103.2(3) . . ?
C507 P5 C513 101.4(3) . . ?
C501 P5 C513 101.4(3) . . ?
C507 P5 W5 111.7(2) . . ?
C501 P5 W5 115.6(2) . . ?
C513 P5 W5 121.2(2) . . ?
C601 P6 C607 104.2(3) . . ?
C601 P6 C613 100.7(3) . . ?
C607 P6 C613 102.9(3) . . ?
C601 P6 W6 116.57(17) . . ?
C607 P6 W6 115.3(3) . . ?
C613 P6 W6 115.2(2) . . ?
C106 C101 C102 117.2(8) . . ?
C106 C101 P1 122.8(6) . . ?
C102 C101 P1 120.1(6) . . ?
C103 C102 C101 120.4(9) . . ?
C102 C103 C104 121.8(9) . . ?
C105 C104 C103 117.9(9) . . ?
C104 C105 C106 122.0(10) . . ?
C101 C106 C105 120.4(9) . . ?
C108 C107 C112 118.2(7) . . ?
C108 C107 P1 118.2(6) . . ?
C112 C107 P1 123.5(6) . . ?
C107 C108 C109 120.8(9) . . ?
C110 C109 C108 120.8(9) . . ?
C111 C110 C109 119.0(8) . . ?
C110 C111 C112 121.3(9) . . ?
C107 C112 C111 119.9(9) . . ?
C118 C113 C114 117.6(7) . . ?
C118 C113 P1 119.5(6) . . ?
C114 C113 P1 122.9(5) . . ?
C115 C114 C113 121.2(7) . . ?
C116 C115 C114 119.9(8) . . ?
C117 C116 C115 119.7(8) . . ?
C116 C117 C118 120.0(7) . . ?
C113 C118 C117 121.4(7) . . ?
C206 C201 C202 119.8(7) . . ?
C206 C201 P2 121.2(6) . . ?
C202 C201 P2 119.0(6) . . ?
C201 C202 C203 119.8(7) . . ?
C204 C203 C202 119.9(8) . . ?
C203 C204 C205 120.3(7) . . ?
C204 C205 C206 119.9(8) . . ?
C201 C206 C205 120.1(7) . . ?
C212 C207 C208 117.8(8) . . ?
C212 C207 P2 122.9(7) . . ?
C208 C207 P2 119.0(7) . . ?
C209 C208 C207 118.1(10) . . ?
C210 C209 C208 123.8(11) . . ?
C209 C210 C211 117.7(10) . . ?
C210 C211 C212 120.0(11) . . ?
C207 C212 C211 122.5(10) . . ?
C218 C213 C214 118.7(8) . . ?
C218 C213 P2 124.6(7) . . ?
C214 C213 P2 116.6(6) . . ?
C215 C214 C213 120.8(8) . . ?
C216 C215 C214 120.7(11) . . ?
C215 C216 C217 120.4(10) . . ?
C216 C217 C218 120.6(9) . . ?
C213 C218 C217 118.7(9) . . ?
C302 C301 C306 119.1(7) . . ?
C302 C301 P3 123.8(7) . . ?
C306 C301 P3 117.1(5) . . ?
C301 C302 C303 119.0(9) . . ?
C304 C303 C302 120.6(9) . . ?
C305 C304 C303 120.1(9) . . ?
C304 C305 C306 120.9(9) . . ?
C305 C306 C301 120.2(8) . . ?
C308 C307 C312 117.5(8) . . ?
C308 C307 P3 121.0(6) . . ?
C312 C307 P3 121.3(6) . . ?
C309 C308 C307 118.6(8) . . ?
C310 C309 C308 124.2(9) . . ?
C309 C310 C311 118.5(9) . . ?
C310 C311 C312 119.2(8) . . ?
C311 C312 C307 122.0(8) . . ?
C314 C313 C318 117.6(7) . . ?
C314 C313 P3 121.0(6) . . ?
C318 C313 P3 121.1(6) . . ?
C313 C314 C315 122.3(8) . . ?
C314 C315 C316 119.5(8) . . ?
C317 C316 C315 119.9(8) . . ?
C316 C317 C318 120.4(8) . . ?
C317 C318 C313 120.2(8) . . ?
C406 C401 C402 119.6(7) . . ?
C406 C401 P4 120.4(5) . . ?
C402 C401 P4 120.0(6) . . ?
C401 C402 C403 120.2(8) . . ?
C404 C403 C402 118.8(8) . . ?
C405 C404 C403 121.8(7) . . ?
C404 C405 C406 118.3(8) . . ?
C401 C406 C405 121.2(7) . . ?
C408 C407 C412 117.6(7) . . ?
C408 C407 P4 122.2(6) . . ?
C412 C407 P4 120.0(5) . . ?
C407 C408 C409 120.9(8) . . ?
C410 C409 C408 121.3(8) . . ?
C409 C410 C411 117.8(8) . . ?
C412 C411 C410 121.8(8) . . ?
C411 C412 C407 120.5(7) . . ?
C418 C413 C414 118.0(7) . . ?
C418 C413 P4 117.5(6) . . ?
C414 C413 P4 124.0(6) . . ?
C415 C414 C413 121.2(8) . . ?
C416 C415 C414 119.3(8) . . ?
C415 C416 C417 120.5(8) . . ?
C416 C417 C418 119.9(8) . . ?
C413 C418 C417 121.0(8) . . ?
C502 C501 C506 116.8(7) . . ?
C502 C501 P5 120.3(5) . . ?
C506 C501 P5 122.8(6) . . ?
C501 C502 C503 122.0(7) . . ?
C504 C503 C502 118.8(9) . . ?
C503 C504 C505 121.0(8) . . ?
C504 C505 C506 119.9(8) . . ?
C505 C506 C501 121.3(8) . . ?
C508 C507 C512 119.3(7) . . ?
C508 C507 P5 122.9(6) . . ?
C512 C507 P5 117.7(5) . . ?
C507 C508 C509 122.0(8) . . ?
C510 C509 C508 118.1(8) . . ?
C511 C510 C509 120.8(8) . . ?
C510 C511 C512 121.6(8) . . ?
C507 C512 C511 118.1(6) . . ?
C602 C601 C606 117.0(4) . . ?
C602 C601 P6 121.11(17) . . ?
C606 C601 P6 121.9(5) . . ?
C601 C602 C603 121.1(5) . . ?
C604 C603 C602 121.3(9) . . ?
C603 C604 C605 118.8(9) . . ?
C604 C605 C606 119.8(10) . . ?
C605 C606 C601 122.0(9) . . ?
C612 C607 C608 117.6(7) . . ?
C612 C607 P6 122.4(6) . . ?
C608 C607 P6 120.0(6) . . ?
C609 C608 C607 120.8(8) . . ?
C608 C609 C610 120.0(8) . . ?
C611 C610 C609 119.7(8) . . ?
C610 C611 C612 121.7(9) . . ?
C611 C612 C607 120.2(9) . . ?
C618 C613 C614 121.8(7) . . ?
C618 C613 P6 122.5(5) . . ?
C614 C613 P6 115.8(6) . . ?
C613 C614 C615 118.9(8) . . ?
C616 C615 C614 121.1(8) . . ?
C615 C616 C617 118.3(9) . . ?
C616 C617 C618 122.6(8) . . ?
C613 C618 C617 117.3(6) . . ?
C2S C1S C6S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C528 C513 C514 109.5(10) . . ?
C528 C513 C518 40.1(9) . . ?
C514 C513 C518 120.4(8) . . ?
C528 C513 C524 125.7(10) . . ?
C514 C513 C524 25.50(14) . . ?
C518 C513 C524 117.7(7) . . ?
C528 C513 P5 121.4(9) . . ?
C514 C513 P5 119.2(5) . . ?
C518 C513 P5 119.8(5) . . ?
C524 C513 P5 111.9(5) . . ?
C513 C514 C515 120.8(4) . . ?
C514 C515 C516 120.0 . . ?
C513 C524 C525 106.3(4) . . ?
C516 C525 C524 125.2 . . ?
C525 C516 C515 20.4 . . ?
C525 C516 C517 116.9 . . ?
C515 C516 C517 120.0 . . ?
C525 C516 C527 115.8(8) . . ?
C515 C516 C527 103.2(8) . . ?
C517 C516 C527 43.7(10) . . ?
C518 C517 C516 120.0 . . ?
C517 C518 C513 118.1(4) . . ?
C516 C527 C528 117.4(14) . . ?
C513 C528 C527 122.1(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 S9 2.4398(16) . ?
W1 S7 2.4473(18) . ?
W1 S13 2.4512(17) . ?
W1 S12 2.4628(18) . ?
W1 P1 2.5915(19) . ?
W1 W2 2.6813(4) . ?
W1 W4 2.6829(4) . ?
W1 W3 2.6865(4) . ?
W1 W5 2.6899(4) . ?
W2 S14 2.4387(16) . ?
W2 S11 2.4426(19) . ?
W2 S7 2.4602(16) . ?
W2 S9 2.4692(19) . ?
W2 P2 2.5561(19) . ?
W2 W5 2.6749(4) . ?
W2 W3 2.6792(4) . ?
W2 W6 2.6829(4) . ?
W3 S14 2.4262(18) . ?
W3 S12 2.4439(17) . ?
W3 S9 2.4527(18) . ?
W3 S10 2.4662(19) . ?
W3 P3 2.5667(17) . ?
W3 W4 2.6799(4) . ?
W3 W6 2.6835(4) . ?
W4 S12 2.4309(18) . ?
W4 S13 2.4468(16) . ?
W4 S10 2.4556(17) . ?
W4 S8 2.4646(19) . ?
W4 P4 2.5593(19) . ?
W4 W5 2.6796(4) . ?
W4 W6 2.6854(4) . ?
W5 S13 2.4305(18) . ?
W5 S11 2.4567(18) . ?
W5 S8 2.4568(18) . ?
W5 S7 2.4660(19) . ?
W5 P5 2.5663(17) . ?
W5 W6 2.6853(4) . ?
W6 S14 2.4385(18) . ?
W6 S10 2.4389(18) . ?
W6 S8 2.4434(17) . ?
W6 S11 2.4584(19) . ?
W6 P6 2.5794(19) . ?
P1 C101 1.832(8) . ?
P1 C113 1.833(8) . ?
P1 C107 1.849(7) . ?
P2 C207 1.826(8) . ?
P2 C213 1.837(8) . ?
P2 C201 1.846(7) . ?
P3 C313 1.821(8) . ?
P3 C307 1.824(8) . ?
P3 C301 1.835(7) . ?
P4 C413 1.819(7) . ?
P4 C401 1.837(7) . ?
P4 C407 1.850(8) . ?
P5 C507 1.824(7) . ?
P5 C501 1.826(8) . ?
P5 C513 1.848(8) . ?
P6 C601 1.824(5) . ?
P6 C607 1.834(7) . ?
P6 C613 1.848(8) . ?
C101 C106 1.368(11) . ?
C101 C102 1.379(11) . ?
C102 C103 1.359(12) . ?
C103 C104 1.368(13) . ?
C104 C105 1.317(13) . ?
C105 C106 1.390(13) . ?
C107 C108 1.373(11) . ?
C107 C112 1.387(11) . ?
C108 C109 1.386(10) . ?
C109 C110 1.362(13) . ?
C110 C111 1.355(14) . ?
C111 C112 1.393(11) . ?
C113 C118 1.374(9) . ?
C113 C114 1.385(10) . ?
C114 C115 1.383(11) . ?
C115 C116 1.370(12) . ?
C116 C117 1.366(11) . ?
C117 C118 1.385(11) . ?
C201 C206 1.366(9) . ?
C201 C202 1.393(10) . ?
C202 C203 1.397(10) . ?
C203 C204 1.368(11) . ?
C204 C205 1.377(11) . ?
C205 C206 1.399(9) . ?
C207 C212 1.350(11) . ?
C207 C208 1.411(11) . ?
C208 C209 1.378(12) . ?
C209 C210 1.350(15) . ?
C210 C211 1.371(15) . ?
C211 C212 1.387(11) . ?
C213 C218 1.376(10) . ?
C213 C214 1.404(11) . ?
C214 C215 1.367(11) . ?
C215 C216 1.353(13) . ?
C216 C217 1.353(15) . ?
C217 C218 1.428(13) . ?
C301 C302 1.369(10) . ?
C301 C306 1.388(11) . ?
C302 C303 1.419(12) . ?
C303 C304 1.350(14) . ?
C304 C305 1.345(13) . ?
C305 C306 1.380(11) . ?
C307 C308 1.380(10) . ?
C307 C312 1.409(10) . ?
C308 C309 1.380(12) . ?
C309 C310 1.347(12) . ?
C310 C311 1.377(12) . ?
C311 C312 1.381(11) . ?
C313 C314 1.367(10) . ?
C313 C318 1.411(10) . ?
C314 C315 1.378(10) . ?
C315 C316 1.380(12) . ?
C316 C317 1.372(12) . ?
C317 C318 1.384(10) . ?
C401 C406 1.378(11) . ?
C401 C402 1.387(9) . ?
C402 C403 1.399(10) . ?
C403 C404 1.383(13) . ?
C404 C405 1.380(11) . ?
C405 C406 1.398(10) . ?
C407 C408 1.376(10) . ?
C407 C412 1.412(10) . ?
C408 C409 1.386(11) . ?
C409 C410 1.374(12) . ?
C410 C411 1.383(11) . ?
C411 C412 1.359(11) . ?
C413 C418 1.382(11) . ?
C413 C414 1.401(10) . ?
C414 C415 1.387(11) . ?
C415 C416 1.374(12) . ?
C416 C417 1.382(11) . ?
C417 C418 1.385(11) . ?
C501 C502 1.391(10) . ?
C501 C506 1.401(10) . ?
C502 C503 1.398(11) . ?
C503 C504 1.369(11) . ?
C504 C505 1.371(12) . ?
C505 C506 1.384(11) . ?
C507 C508 1.377(10) . ?
C507 C512 1.390(9) . ?
C508 C509 1.402(11) . ?
C509 C510 1.377(12) . ?
C510 C511 1.352(12) . ?
C511 C512 1.418(9) . ?
C601 C602 1.3621 . ?
C601 C606 1.389(10) . ?
C602 C603 1.397(10) . ?
C603 C604 1.353(13) . ?
C604 C605 1.377(14) . ?
C605 C606 1.384(13) . ?
C607 C612 1.397(11) . ?
C607 C608 1.400(11) . ?
C608 C609 1.379(10) . ?
C609 C610 1.396(12) . ?
C610 C611 1.331(13) . ?
C611 C612 1.391(11) . ?
C613 C618 1.362(9) . ?
C613 C614 1.384(10) . ?
C614 C615 1.406(12) . ?
C615 C616 1.364(13) . ?
C616 C617 1.373(12) . ?
C617 C618 1.414(10) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3899 . ?
C3S C4S 1.3902 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3899 . ?
C513 C528 1.320(12) . ?
C513 C514 1.328(8) . ?
C513 C518 1.445(8) . ?
C513 C524 1.493(8) . ?
C514 C515 1.3899 . ?
C515 C516 1.3900 . ?
C524 C525 1.5203 . ?
C525 C516 1.3850 . ?
C516 C517 1.3901 . ?
C516 C527 1.396(12) . ?
C517 C518 1.3900 . ?
C527 C528 1.409(15) . ?
|
1004003.cif | #------------------------------------------------------------------------------
#$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $
#$Revision: 134621 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004003.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004003
loop_
_publ_author_name
'Laurie I. Hill'
'Song Jin'
'Ran Zhou'
'D. Venkataraman'
'Francis J. DiSalvo'
_publ_section_title
;
Synthesis and Characterization of Oxidized W6S8L6 Clusters
;
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2660
_journal_page_last 2665
_journal_paper_doi 10.1021/ic001099d
_journal_volume 40
_journal_year 2001
_chemical_compound_source ?
_chemical_formula_analytical ?
_chemical_formula_moiety ?
_chemical_formula_structural ?
_chemical_formula_sum 'C44 H90 F6 O2 P7 S8 W6'
_chemical_formula_weight 2341.53
_chemical_melting_point ?
_chemical_name_common ?
_chemical_name_systematic ?
_space_group_IT_number 148
_symmetry_cell_setting ?
_symmetry_space_group_name_Hall '-R 3'
_symmetry_space_group_name_H-M 'R -3 :H'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 120.00
_cell_formula_units_Z 3
_cell_length_a 13.91170(10)
_cell_length_b 13.91170(10)
_cell_length_c 32.4106(2)
_cell_measurement_reflns_used ?
_cell_measurement_temperature 163(2)
_cell_measurement_theta_max ?
_cell_measurement_theta_min ?
_cell_volume 5432.23(6)
_computing_cell_refinement 'Bruker SAINT'
_computing_data_collection 'BRUKER SMART'
_computing_data_reduction SHELXTL
_computing_molecular_graphics SHELXTL
_computing_publication_material SHELXTL
_computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature 163(2)
_diffrn_measurement_device 'Bruker SMART CCD'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0685
_diffrn_reflns_av_sigmaI/netI 0.0397
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_l_max 42
_diffrn_reflns_limit_l_min -42
_diffrn_reflns_number 11328
_diffrn_reflns_theta_max 28.09
_diffrn_reflns_theta_min 1.80
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number ?
_exptl_absorpt_coefficient_mu 9.922
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_type SADABS
_exptl_crystal_colour GREEN
_exptl_crystal_density_diffrn 2.147
_exptl_crystal_density_meas ?
_exptl_crystal_density_method .
_exptl_crystal_description BLOCK
_exptl_crystal_F_000 3303
_exptl_crystal_size_max 0.15
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.1
_refine_diff_density_max 1.665
_refine_diff_density_min -1.526
_refine_diff_density_rms 0.218
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_all 2.052
_refine_ls_goodness_of_fit_obs 2.105
_refine_ls_hydrogen_treatment noref
_refine_ls_matrix_type full
_refine_ls_number_parameters 104
_refine_ls_number_reflns 2723
_refine_ls_number_restraints 26
_refine_ls_restrained_S_all 2.057
_refine_ls_restrained_S_obs 2.110
_refine_ls_R_factor_all 0.0539
_refine_ls_R_factor_obs 0.0451
_refine_ls_shift/esd_max -0.034
_refine_ls_shift/esd_mean 0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0104P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_all 0.0774
_refine_ls_wR_factor_obs 0.0755
_reflns_number_observed 2467
_reflns_number_total 2723
_reflns_observed_criterion >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0104P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0104P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.
Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas
;
_cod_database_code 1004003
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.0301(2) 0.01441(13) 0.01617(13) -0.00141(8) 0.00024(8) 0.00956(11)
S1 0.0250(8) 0.0250(8) 0.0155(10) 0.000 0.000 0.0125(4)
S2 0.0597(12) 0.0826(15) 0.0245(8) -0.0067(8) -0.0026(7) 0.0621(12)
P1 0.0624(14) 0.0208(9) 0.0339(9) -0.0104(7) 0.0162(9) 0.0019(9)
P2 0.0248(13) 0.0248(13) 0.031(2) 0.000 0.000 0.0124(6)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
W1 W 0.28989(2) 0.54026(2) 0.132895(6) 0.02091(10) Uani 1 d D .
S1 S 0.3333 0.6667 0.07405(6) 0.0219(5) Uani 1 d S .
S2 S 0.4846(2) 0.5877(2) 0.13580(5) 0.0438(5) Uani 1 d . .
P1 P 0.2390(2) 0.37547(15) 0.08644(5) 0.0474(6) Uani 1 d D .
P2 P 0.6667 0.3333 0.3333 0.0268(8) Uani 1 d S .
C1 C 0.3335(13) 0.4151(13) 0.0458(4) 0.044(4) Uiso 0.478(6) d PD 1
H1A H 0.3680(13) 0.3707(13) 0.0542(4) 0.052 Uiso 0.478(6) calc PR 1
H1B H 0.2796(13) 0.3688(13) 0.0243(4) 0.052 Uiso 0.478(6) calc PR 1
C2 C 0.4066(12) 0.4771(13) 0.0226(4) 0.041(4) Uiso 0.478(6) d PD 1
H2A H 0.4224(12) 0.4335(13) 0.0028(4) 0.061 Uiso 0.478(6) calc PR 1
H2B H 0.4738(12) 0.5251(13) 0.0385(4) 0.061 Uiso 0.478(6) calc PR 1
H2C H 0.3828(12) 0.5229(13) 0.0077(4) 0.061 Uiso 0.478(6) calc PR 1
C3 C 0.1005(10) 0.3415(11) 0.0531(3) 0.030(3) Uiso 0.478(6) d PD 1
H3A H 0.1054(10) 0.4125(11) 0.0451(3) 0.036 Uiso 0.478(6) calc PR 1
H3B H 0.0998(10) 0.3026(11) 0.0275(3) 0.036 Uiso 0.478(6) calc PR 1
C4 C -0.0105(12) 0.2697(12) 0.0762(4) 0.039(4) Uiso 0.478(6) d PD 1
H4A H -0.0725(12) 0.2571(12) 0.0583(4) 0.058 Uiso 0.478(6) calc PR 1
H4B H -0.0118(12) 0.3082(12) 0.1013(4) 0.058 Uiso 0.478(6) calc PR 1
H4C H -0.0174(12) 0.1982(12) 0.0836(4) 0.058 Uiso 0.478(6) calc PR 1
C5 C 0.1971(12) 0.2475(12) 0.1053(4) 0.039(3) Uiso 0.478(6) d PD 1
H5A H 0.1361(12) 0.2261(12) 0.1254(4) 0.046 Uiso 0.478(6) calc PR 1
H5B H 0.1702(12) 0.1923(12) 0.0827(4) 0.046 Uiso 0.478(6) calc PR 1
C6 C 0.2962(15) 0.2520(16) 0.1261(5) 0.061(5) Uiso 0.478(6) d PD 1
H6A H 0.2751(15) 0.1789(16) 0.1375(5) 0.092 Uiso 0.478(6) calc PR 1
H6B H 0.3220(15) 0.3069(16) 0.1484(5) 0.092 Uiso 0.478(6) calc PR 1
H6C H 0.3559(15) 0.2732(16) 0.1059(5) 0.092 Uiso 0.478(6) calc PR 1
C1' C 0.2803(11) 0.4025(10) 0.0339(3) 0.031(3) Uiso 0.522(6) d PD 2
H1'A H 0.2176(11) 0.3975(10) 0.0178(3) 0.037 Uiso 0.522(6) calc PR 2
H1'B H 0.3423(11) 0.4799(10) 0.0318(3) 0.037 Uiso 0.522(6) calc PR 2
C2' C 0.3178(14) 0.3251(13) 0.0131(5) 0.054(4) Uiso 0.522(6) d PD 2
H2'A H 0.3385(14) 0.3478(13) -0.0156(5) 0.081 Uiso 0.522(6) calc PR 2
H2'B H 0.2566(14) 0.2481(13) 0.0140(5) 0.081 Uiso 0.522(6) calc PR 2
H2'C H 0.3818(14) 0.3309(13) 0.0280(5) 0.081 Uiso 0.522(6) calc PR 2
C3' C 0.1071(10) 0.2632(11) 0.0900(3) 0.035(3) Uiso 0.522(6) d PD 2
H3'A H 0.0544(10) 0.2872(11) 0.0809(3) 0.042 Uiso 0.522(6) calc PR 2
H3'B H 0.1011(10) 0.2062(11) 0.0703(3) 0.042 Uiso 0.522(6) calc PR 2
C4' C 0.0694(13) 0.2089(13) 0.1315(4) 0.048(4) Uiso 0.522(6) d PD 2
H4'A H -0.0067(13) 0.1465(13) 0.1294(4) 0.072 Uiso 0.522(6) calc PR 2
H4'B H 0.0717(13) 0.2630(13) 0.1514(4) 0.072 Uiso 0.522(6) calc PR 2
H4'C H 0.1186(13) 0.1817(13) 0.1408(4) 0.072 Uiso 0.522(6) calc PR 2
C5' C 0.3293(12) 0.3017(11) 0.1040(4) 0.041(3) Uiso 0.522(6) d PD 2
H5'A H 0.4091(12) 0.3585(11) 0.1040(4) 0.049 Uiso 0.522(6) calc PR 2
H5'B H 0.3085(12) 0.2738(11) 0.1326(4) 0.049 Uiso 0.522(6) calc PR 2
C6' C 0.3119(13) 0.2052(12) 0.0761(4) 0.051(4) Uiso 0.522(6) d PD 2
H6'A H 0.3571(13) 0.1742(12) 0.0862(4) 0.076 Uiso 0.522(6) calc PR 2
H6'B H 0.3342(13) 0.2324(12) 0.0478(4) 0.076 Uiso 0.522(6) calc PR 2
H6'C H 0.2334(13) 0.1476(12) 0.0764(4) 0.076 Uiso 0.522(6) calc PR 2
F1 F 0.6667 0.3333 0.3825(2) 0.053(2) Uiso 1 d S .
F2 F 0.7872(15) 0.4432(16) 0.3339(5) 0.050(3) Uiso 0.33 d P .
F3 F 0.6087(22) 0.4076(20) 0.3391(4) 0.047(3) Uiso 0.33 d P .
C1S C 0.6625(44) 0.3876(32) 0.1108(8) 0.199(14) Uiso 0.67 d PD .
C2S C 0.6138(33) 0.3827(33) 0.0738(9) 0.203(15) Uiso 0.67 d PD .
O1S O 0.7016(40) 0.3955(29) 0.0474(10) 0.178(16) Uiso 0.33 d PD .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 W1 S2 172.18(5) 3_565 . ?
S2 W1 S2 89.81(4) 3_565 14_455 ?
S2 W1 S2 89.76(4) . 14_455 ?
S2 W1 S1 89.71(4) 3_565 . ?
S2 W1 S1 89.65(4) . . ?
S2 W1 S1 172.20(5) 14_455 . ?
S2 W1 P1 95.64(7) 3_565 . ?
S2 W1 P1 92.17(7) . . ?
S2 W1 P1 95.28(6) 14_455 . ?
S1 W1 P1 92.51(5) . . ?
S2 W1 W1 116.79(5) 3_565 2_665 ?
S2 W1 W1 56.76(5) . 2_665 ?
S2 W1 W1 116.68(5) 14_455 2_665 ?
S1 W1 W1 56.93(2) . 2_665 ?
P1 W1 W1 132.84(4) . 2_665 ?
S2 W1 W1 56.84(5) 3_565 3_565 ?
S2 W1 W1 116.71(5) . 3_565 ?
S2 W1 W1 116.73(4) 14_455 3_565 ?
S1 W1 W1 56.93(2) . 3_565 ?
P1 W1 W1 135.31(6) . 3_565 ?
W1 W1 W1 60.0 2_665 3_565 ?
S2 W1 W1 116.82(4) 3_565 15 ?
S2 W1 W1 56.87(4) . 15 ?
S2 W1 W1 56.72(5) 14_455 15 ?
S1 W1 W1 116.89(3) . 15 ?
P1 W1 W1 134.61(6) . 15 ?
W1 W1 W1 60.007(5) 2_665 15 ?
W1 W1 W1 90.0 3_565 15 ?
S2 W1 W1 56.89(4) 3_565 14_455 ?
S2 W1 W1 116.80(4) . 14_455 ?
S2 W1 W1 56.78(4) 14_455 14_455 ?
S1 W1 W1 116.89(3) . 14_455 ?
P1 W1 W1 137.15(4) . 14_455 ?
W1 W1 W1 90.0 2_665 14_455 ?
W1 W1 W1 60.006(5) 3_565 14_455 ?
W1 W1 W1 59.985(10) 15 14_455 ?
W1 S1 W1 66.14(5) 3_565 2_665 ?
W1 S1 W1 66.14(5) 3_565 . ?
W1 S1 W1 66.14(5) 2_665 . ?
W1 S2 W1 66.40(4) 2_665 . ?
W1 S2 W1 66.38(4) 2_665 15 ?
W1 S2 W1 66.35(4) . 15 ?
C5 P1 C1 114.5(7) . . ?
C3' P1 C1' 110.1(6) . . ?
C5 P1 C3 99.2(6) . . ?
C1 P1 C3 98.6(6) . . ?
C3' P1 C5' 99.7(6) . . ?
C1' P1 C5' 99.0(5) . . ?
C5 P1 W1 122.2(5) . . ?
C3' P1 W1 118.1(4) . . ?
C1 P1 W1 109.7(5) . . ?
C1' P1 W1 117.7(4) . . ?
C3 P1 W1 109.2(4) . . ?
C5' P1 W1 108.8(4) . . ?
F1 P2 F1 180.0 16_655 . ?
F1 P2 F2 90.7(5) 16_655 3_665 ?
F1 P2 F2 89.3(5) . 3_665 ?
F1 P2 F2 89.3(5) 16_655 17 ?
F1 P2 F2 90.7(5) . 17 ?
F2 P2 F2 60.01(3) 3_665 17 ?
F1 P2 F2 90.7(5) 16_655 . ?
F1 P2 F2 89.3(5) . . ?
F2 P2 F2 119.99(2) 3_665 . ?
F2 P2 F2 60.02(3) 17 . ?
F1 P2 F2 89.3(5) 16_655 16_655 ?
F1 P2 F2 90.7(5) . 16_655 ?
F2 P2 F2 60.01(2) 3_665 16_655 ?
F2 P2 F2 119.98(3) 17 16_655 ?
F2 P2 F2 179.996(2) . 16_655 ?
F1 P2 F2 89.3(5) 16_655 18_545 ?
F1 P2 F2 90.7(5) . 18_545 ?
F2 P2 F2 179.997(7) 3_665 18_545 ?
F2 P2 F2 119.99(2) 17 18_545 ?
F2 P2 F2 60.01(2) . 18_545 ?
F2 P2 F2 119.99(2) 16_655 18_545 ?
F1 P2 F2 90.7(5) 16_655 2_655 ?
F1 P2 F2 89.3(5) . 2_655 ?
F2 P2 F2 119.99(2) 3_665 2_655 ?
F2 P2 F2 179.997(8) 17 2_655 ?
F2 P2 F2 119.99(3) . 2_655 ?
F2 P2 F2 60.02(3) 16_655 2_655 ?
F2 P2 F2 60.02(3) 18_545 2_655 ?
F1 P2 F3 96.7(4) 16_655 3_665 ?
F1 P2 F3 83.3(4) . 3_665 ?
F2 P2 F3 90.4(6) 3_665 3_665 ?
F2 P2 F3 31.3(5) 17 3_665 ?
F2 P2 F3 30.1(5) . 3_665 ?
F2 P2 F3 149.9(5) 16_655 3_665 ?
F2 P2 F3 89.6(6) 18_545 3_665 ?
F2 P2 F3 148.7(5) 2_655 3_665 ?
F1 P2 F3 96.7(4) 16_655 2_655 ?
F1 P2 F3 83.3(4) . 2_655 ?
F2 P2 F3 30.1(5) 3_665 2_655 ?
F2 P2 F3 89.6(6) 17 2_655 ?
F2 P2 F3 148.7(5) . 2_655 ?
F2 P2 F3 31.3(5) 16_655 2_655 ?
F2 P2 F3 149.9(5) 18_545 2_655 ?
F2 P2 F3 90.4(6) 2_655 2_655 ?
F3 P2 F3 118.7(2) 3_665 2_655 ?
F1 P2 F3 83.3(4) 16_655 16_655 ?
F1 P2 F3 96.7(4) . 16_655 ?
F2 P2 F3 31.3(5) 3_665 16_655 ?
F2 P2 F3 30.1(5) 17 16_655 ?
F2 P2 F3 89.6(6) . 16_655 ?
F2 P2 F3 90.4(6) 16_655 16_655 ?
F2 P2 F3 148.7(5) 18_545 16_655 ?
F2 P2 F3 149.9(5) 2_655 16_655 ?
F3 P2 F3 61.3(2) 3_665 16_655 ?
F3 P2 F3 61.3(2) 2_655 16_655 ?
F1 P2 F3 83.3(4) 16_655 17 ?
F1 P2 F3 96.7(4) . 17 ?
F2 P2 F3 149.9(5) 3_665 17 ?
F2 P2 F3 90.4(6) 17 17 ?
F2 P2 F3 31.3(5) . 17 ?
F2 P2 F3 148.7(5) 16_655 17 ?
F2 P2 F3 30.1(5) 18_545 17 ?
F2 P2 F3 89.6(6) 2_655 17 ?
F3 P2 F3 61.3(2) 3_665 17 ?
F3 P2 F3 179.996(5) 2_655 17 ?
F3 P2 F3 118.7(2) 16_655 17 ?
C2 C1 P1 157.8(14) . . ?
C4 C3 P1 114.4(8) . . ?
C6 C5 P1 107.0(11) . . ?
C2' C1' P1 116.9(9) . . ?
C4' C3' P1 117.6(9) . . ?
C6' C5' P1 113.8(9) . . ?
F3 F2 F3 149.3(32) 3_665 17 ?
F3 F2 P2 75.0(16) 3_665 . ?
F3 F2 P2 74.4(16) 17 . ?
F3 F2 F2 133.7(16) 3_665 18_545 ?
F3 F2 F2 18.7(13) 17 18_545 ?
P2 F2 F2 59.992(14) . 18_545 ?
F3 F2 F2 19.4(14) 3_665 17 ?
F3 F2 F2 132.0(16) 17 17 ?
P2 F2 F2 59.99(2) . 17 ?
F2 F2 F2 119.94(10) 18_545 17 ?
F2 F3 F2 141.9(27) 2_655 18_545 ?
F2 F3 P2 74.9(16) 2_655 . ?
F2 F3 P2 74.3(16) 18_545 . ?
F2 F3 F3 15.7(16) 2_655 18_545 ?
F2 F3 F3 128.3(16) 18_545 18_545 ?
P2 F3 F3 59.33(9) . 18_545 ?
F2 F3 F3 129.7(17) 2_655 17 ?
F2 F3 F3 15.0(16) 18_545 17 ?
P2 F3 F3 59.33(8) . 17 ?
F3 F3 F3 114.9(6) 18_545 17 ?
C1S C1S C1S 60.000(6) 2_655 3_665 ?
C1S C1S C2S 89.2(37) 2_655 . ?
C1S C1S C2S 113.8(20) 3_665 . ?
C1S C1S C2S 86.6(25) 2_655 3_665 ?
C1S C1S C2S 45.4(21) 3_665 3_665 ?
C2S C1S C2S 79.3(27) . 3_665 ?
O1S C2S C1S 117.2(37) 2_655 . ?
O1S C2S O1S 56.4(32) 2_655 . ?
C1S C2S O1S 98.5(32) . . ?
O1S C2S C1S 79.3(25) 2_655 2_655 ?
C1S C2S C1S 45.3(24) . 2_655 ?
O1S C2S C1S 98.4(31) . 2_655 ?
O1S O1S O1S 60.000(9) 2_655 3_665 ?
O1S O1S C2S 110.8(29) 2_655 3_665 ?
O1S O1S C2S 66.0(33) 3_665 3_665 ?
O1S O1S C2S 57.7(32) 2_655 . ?
O1S O1S C2S 104.4(29) 3_665 . ?
C2S O1S C2S 101.8(35) 3_665 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 S2 2.446(2) 3_565 ?
W1 S2 2.449(2) . ?
W1 S2 2.4508(15) 14_455 ?
W1 S1 2.456(2) . ?
W1 P1 2.530(2) . ?
W1 W1 2.6803(4) 2_665 ?
W1 W1 2.6803(4) 3_565 ?
W1 W1 2.6809(3) 15 ?
W1 W1 2.6809(3) 14_455 ?
S1 W1 2.456(2) 3_565 ?
S1 W1 2.456(2) 2_665 ?
S2 W1 2.446(2) 2_665 ?
S2 W1 2.4509(15) 15 ?
P1 C5 1.687(14) . ?
P1 C3' 1.718(12) . ?
P1 C1 1.744(14) . ?
P1 C1' 1.775(11) . ?
P1 C3 2.047(12) . ?
P1 C5' 2.061(13) . ?
P2 F1 1.593(7) 16_655 ?
P2 F1 1.593(7) . ?
P2 F2 1.608(14) 3_665 ?
P2 F2 1.608(14) 17 ?
P2 F2 1.608(14) . ?
P2 F2 1.608(14) 16_655 ?
P2 F2 1.608(14) 18_545 ?
P2 F2 1.608(14) 2_655 ?
P2 F3 1.608(14) 3_665 ?
P2 F3 1.608(14) 2_655 ?
P2 F3 1.608(14) 16_655 ?
P2 F3 1.608(14) 17 ?
C1 C2 1.21(2) . ?
C3 C4 1.55(2) . ?
C5 C6 1.51(2) . ?
C1' C2' 1.56(2) . ?
C3' C4' 1.503(15) . ?
C5' C6' 1.53(2) . ?
F2 F3 0.834(15) 3_665 ?
F2 F3 0.867(15) 17 ?
F2 F2 1.608(14) 18_545 ?
F2 F2 1.608(14) 17 ?
F3 F2 0.83(2) 2_655 ?
F3 F2 0.867(15) 18_545 ?
F3 F3 1.641(15) 18_545 ?
F3 F3 1.641(15) 17 ?
C1S C1S 1.36(5) 2_655 ?
C1S C1S 1.36(5) 3_665 ?
C1S C2S 1.36(3) . ?
C1S C2S 1.91(5) 3_665 ?
C2S O1S 1.32(5) 2_655 ?
C2S O1S 1.43(4) . ?
C2S C1S 1.91(5) 2_655 ?
O1S O1S 1.30(6) 2_655 ?
O1S O1S 1.30(6) 3_665 ?
O1S C2S 1.32(5) 3_665 ?
|
1004004.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004004.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004004
loop_
_publ_author_name
'Jin, Song'
'Zhou, Ran'
'Scheuer, Ellen M.'
'Adamchuk, Jennifer'
'Rayburn, Lori L.'
'DiSalvo, Francis J.'
_publ_contact_author
;
Prof. Francis J. DiSalvo
Department of Chemistry and Chemical Biology
Cornell University
Ithaca, NY 14853
;
_publ_contact_author_email fjd3@cornell.edu
_publ_contact_author_fax 607-255-4137
_publ_contact_author_phone 607-255-7238
_publ_section_title
;
Synthesis, Characterization, and Ligand Exchange Studies of W~6~S~8~L~6~
Cluster Compounds
;
_journal_issue 12
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2666
_journal_page_last 2674
_journal_paper_doi 10.1021/ic001314q
_journal_volume 40
_journal_year 2001
_chemical_formula_moiety W6S8(C4NOH9)6(C5.2N1.3O1.3H11.7)(C22.2H25.9N3
_chemical_formula_sum 'C51.5 H91.5 N11 O7.25 S8 W6'
_chemical_formula_weight 2340.44
_chemical_melting_point ?
_chemical_name_common 'Tungsten sulfide cluster with'
_chemical_name_systematic
;
octakis(mu!3$-sulfido)-hexakis(morpholine)
-hexa-tungsten-1.3(morpholine)-3.7(aniline)
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 104.284(2)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 14.8105(13)
_cell_length_b 18.5419(17)
_cell_length_c 25.108(2)
_cell_measurement_reflns_used ?
_cell_measurement_temperature 173(2)
_cell_measurement_theta_max ?
_cell_measurement_theta_min ?
_cell_volume 6681.8(10)
_computing_cell_refinement 'Bruker SAINT'
_computing_data_collection 'BRUKER SMART'
_computing_data_reduction SHELXTL
_computing_molecular_graphics SHELXTL
_computing_publication_material SHELXTL
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature 173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type ?
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0396
_diffrn_reflns_av_sigmaI/netI 0.0307
_diffrn_reflns_limit_h_max 19
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 24
_diffrn_reflns_limit_k_min -24
_diffrn_reflns_limit_l_max 33
_diffrn_reflns_limit_l_min -33
_diffrn_reflns_number 40292
_diffrn_reflns_theta_full 28.28
_diffrn_reflns_theta_max 28.28
_diffrn_reflns_theta_min 1.83
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number ?
_exptl_absorpt_coefficient_mu 10.593
_exptl_absorpt_correction_T_max 1
_exptl_absorpt_correction_T_min 0.618779
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details ?
_exptl_crystal_colour dark-red
_exptl_crystal_density_diffrn 2.327
_exptl_crystal_density_meas ?
_exptl_crystal_density_method .
_exptl_crystal_description block
_exptl_crystal_F_000 4430
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.1
_refine_diff_density_max 1.472
_refine_diff_density_min -1.393
_refine_diff_density_rms 0.179
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.216
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 378
_refine_ls_number_reflns 8242
_refine_ls_number_restraints 3
_refine_ls_restrained_S_all 1.217
_refine_ls_R_factor_all 0.0389
_refine_ls_R_factor_gt 0.0304
_refine_ls_shift/su_max 0.112
_refine_ls_shift/su_mean 0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0595
_refine_ls_wR_factor_ref 0.0613
_reflns_number_gt 7195
_reflns_number_total 8242
_reflns_threshold_expression >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M C2/C
_cod_original_formula_sum 'C51.50 H91.50 N11 O7.25 S8 W6'
_cod_database_code 1004004
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.533581(13) 0.089461(9) -0.024711(7) 0.01360(5) Uani 1 1 d . . .
W2 W 0.569488(13) -0.048009(9) -0.042656(7) 0.01397(5) Uani 1 1 d . . .
W3 W 0.393746(13) -0.002500(9) -0.059553(7) 0.01391(5) Uani 1 1 d . . .
S4 S 0.69323(8) 0.04062(6) -0.00687(5) 0.0178(2) Uani 1 1 d . . .
S5 S 0.49794(8) 0.03536(6) -0.11713(4) 0.0172(2) Uani 1 1 d . . .
S6 S 0.36929(9) 0.12401(6) -0.03795(5) 0.0190(2) Uani 1 1 d . . .
S7 S 0.56496(9) 0.12921(6) 0.07129(4) 0.0186(2) Uani 1 1 d . . .
N1 N 0.5740(3) 0.1968(2) -0.05888(16) 0.0197(9) Uani 1 1 d . . .
H1Z H 0.614(3) 0.1878(7) -0.0707(8) 0.024 Uiso 1 1 calc R . .
C11 C 0.5024(4) 0.2279(3) -0.1049(2) 0.0313(12) Uani 1 1 d . . .
H11A H 0.4467 0.2405 -0.0917 0.038 Uiso 1 1 calc R . .
H11B H 0.4836 0.1911 -0.1341 0.038 Uiso 1 1 calc R . .
C12 C 0.5362(4) 0.2948(3) -0.1292(2) 0.0320(13) Uani 1 1 d . . .
H12A H 0.5880 0.2815 -0.1458 0.038 Uiso 1 1 calc R . .
H12B H 0.4848 0.3144 -0.1587 0.038 Uiso 1 1 calc R . .
C13 C 0.6410(6) 0.3184(3) -0.0464(3) 0.064(2) Uani 1 1 d . . .
H13A H 0.6648 0.3559 -0.0185 0.077 Uiso 1 1 calc R . .
H13B H 0.6929 0.3034 -0.0625 0.077 Uiso 1 1 calc R . .
C14 C 0.6082(5) 0.2545(3) -0.0194(2) 0.0422(16) Uani 1 1 d . . .
H14A H 0.6604 0.2360 0.0101 0.051 Uiso 1 1 calc R . .
H14B H 0.5578 0.2698 -0.0023 0.051 Uiso 1 1 calc R . .
O1 O 0.5668(3) 0.34795(19) -0.08898(17) 0.0454(11) Uani 1 1 d . . .
N2 N 0.6476(3) -0.1068(2) -0.09875(16) 0.0210(9) Uani 1 1 d . . .
H2Z H 0.612(3) -0.1166(8) -0.1221(17) 0.025 Uiso 1 1 calc R . .
C21 C 0.7121(4) -0.0624(3) -0.1222(2) 0.0324(13) Uani 1 1 d . . .
H21A H 0.7646 -0.0457 -0.0921 0.039 Uiso 1 1 calc R . .
H21B H 0.6786 -0.0193 -0.1403 0.039 Uiso 1 1 calc R . .
C22 C 0.7499(5) -0.1048(3) -0.1637(3) 0.0441(16) Uani 1 1 d . . .
H22A H 0.6979 -0.1181 -0.1952 0.053 Uiso 1 1 calc R . .
H22B H 0.7939 -0.0743 -0.1776 0.053 Uiso 1 1 calc R . .
C23 C 0.7320(4) -0.2137(3) -0.1217(2) 0.0344(13) Uani 1 1 d . . .
H23A H 0.7640 -0.2583 -0.1055 0.041 Uiso 1 1 calc R . .
H23B H 0.6809 -0.2274 -0.1536 0.041 Uiso 1 1 calc R . .
C24 C 0.6917(4) -0.1753(3) -0.0792(2) 0.0332(13) Uani 1 1 d . . .
H24A H 0.6451 -0.2071 -0.0688 0.040 Uiso 1 1 calc R . .
H24B H 0.7422 -0.1665 -0.0458 0.040 Uiso 1 1 calc R . .
O2 O 0.7962(3) -0.1683(2) -0.13948(16) 0.0379(10) Uani 1 1 d . . .
N3 N 0.2604(3) 0.0016(2) -0.13059(16) 0.0223(9) Uani 1 1 d . . .
H3Z H 0.222(3) 0.0121(8) -0.1177(10) 0.027 Uiso 1 1 calc R . .
C31 C 0.2613(4) 0.0573(3) -0.1728(2) 0.0317(13) Uani 1 1 d . . .
H31A H 0.3126 0.0466 -0.1905 0.038 Uiso 1 1 calc R . .
H31B H 0.2742 0.1048 -0.1546 0.038 Uiso 1 1 calc R . .
C32 C 0.1711(4) 0.0617(3) -0.2165(2) 0.0392(14) Uani 1 1 d . . .
H32A H 0.1206 0.0775 -0.1996 0.047 Uiso 1 1 calc R . .
H32B H 0.1771 0.0980 -0.2443 0.047 Uiso 1 1 calc R . .
C33 C 0.1405(4) -0.0594(3) -0.2033(2) 0.0402(15) Uani 1 1 d . . .
H33A H 0.1244 -0.1061 -0.2224 0.048 Uiso 1 1 calc R . .
H33B H 0.0898 -0.0465 -0.1857 0.048 Uiso 1 1 calc R . .
C34 C 0.2300(4) -0.0674(3) -0.1599(2) 0.0317(13) Uani 1 1 d . . .
H34A H 0.2217 -0.1042 -0.1329 0.038 Uiso 1 1 calc R . .
H34B H 0.2793 -0.0846 -0.1771 0.038 Uiso 1 1 calc R . .
O3 O 0.1477(3) -0.0056(2) -0.24229(15) 0.0399(10) Uani 1 1 d . . .
N1S N 0.7491(3) 0.3507(3) 0.10068(17) 0.0366(12) Uani 1 1 d . . .
H1SA H 0.7789 0.3865 0.0896 0.044 Uiso 1 1 calc R . .
H1SB H 0.7032 0.3290 0.0773 0.044 Uiso 1 1 calc R . .
C11S C 0.7746(4) 0.3286(3) 0.1551(2) 0.0252(11) Uani 1 1 d . . .
C12S C 0.7330(4) 0.2687(3) 0.1722(2) 0.0271(11) Uani 1 1 d . . .
H12C H 0.6852 0.2438 0.1466 0.033 Uiso 1 1 calc R . .
C13S C 0.7603(4) 0.2451(3) 0.2254(2) 0.0293(12) Uani 1 1 d . . .
H13C H 0.7301 0.2047 0.2366 0.035 Uiso 1 1 calc R . .
C14S C 0.8311(4) 0.2792(3) 0.2628(2) 0.0297(12) Uani 1 1 d . . .
H14C H 0.8500 0.2626 0.2997 0.036 Uiso 1 1 calc R . .
C15S C 0.8741(4) 0.3380(3) 0.2461(2) 0.0326(13) Uani 1 1 d . . .
H15A H 0.9229 0.3619 0.2716 0.039 Uiso 1 1 calc R . .
C16S C 0.8468(4) 0.3622(3) 0.1926(2) 0.0299(12) Uani 1 1 d . . .
H16A H 0.8777 0.4022 0.1814 0.036 Uiso 1 1 calc R . .
N2S N 0.5000 -0.0238(4) -0.2500 0.060(3) Uani 1 2 d S . .
H2SA H 0.4811 0.0000 -0.2244 0.073 Uiso 0.50 1 calc PR . .
H2SB H 0.5189 0.0000 -0.2756 0.073 Uiso 0.50 1 calc PR . .
C21S C 0.5000 -0.0964(5) -0.2500 0.0313(18) Uani 1 2 d S . .
C22S C 0.4705(4) -0.1350(3) -0.2098(2) 0.0328(13) Uani 1 1 d . . .
H22C H 0.4492 -0.1099 -0.1823 0.039 Uiso 1 1 calc R . .
C23S C 0.4719(4) -0.2084(4) -0.2098(2) 0.0424(15) Uani 1 1 d . . .
H23C H 0.4531 -0.2340 -0.1816 0.051 Uiso 1 1 calc R . .
C24S C 0.5000 -0.2458(5) -0.2500 0.050(2) Uani 1 2 d S . .
H24C H 0.5000 -0.2971 -0.2500 0.060 Uiso 1 2 calc SR . .
O3S O 0.0815(6) 0.0194(4) -0.0791(4) 0.062(3) Uiso 0.646(11) 1 d PD A 1
N3S N -0.0359(6) 0.1388(5) -0.0911(3) 0.045(2) Uiso 0.646(11) 1 d PD A 1
H3SA H -0.0805 0.1628 -0.0814 0.054 Uiso 0.646(11) 1 calc PR A 1
C31S C 0.1040(13) 0.0771(8) -0.0392(7) 0.051(4) Uiso 0.646(11) 1 d PD A 1
H31C H 0.1724 0.0812 -0.0250 0.062 Uiso 0.646(11) 1 calc PR A 1
H31D H 0.0763 0.0673 -0.0078 0.062 Uiso 0.646(11) 1 calc PR A 1
C32S C 0.0638(10) 0.1482(8) -0.0683(7) 0.079(5) Uiso 0.646(11) 1 d PD A 1
H32C H 0.0750 0.1885 -0.0416 0.095 Uiso 0.646(11) 1 calc PR A 1
H32D H 0.0947 0.1597 -0.0979 0.095 Uiso 0.646(11) 1 calc PR A 1
C33S C -0.0485(9) 0.0852(7) -0.1311(5) 0.059(3) Uiso 0.646(11) 1 d PD A 1
H33C H -0.0135 0.0975 -0.1588 0.070 Uiso 0.646(11) 1 calc PR A 1
H33C H -0.1153 0.0811 -0.1501 0.070 Uiso 0.646(11) 1 calc PR A 1
C34S C -0.0143(10) 0.0160(8) -0.1042(7) 0.060(4) Uiso 0.646(11) 1 d PD A 1
H34C H -0.0489 0.0046 -0.0762 0.072 Uiso 0.646(11) 1 calc PR A 1
H34D H -0.0262 -0.0231 -0.1319 0.072 Uiso 0.646(11) 1 calc PR A 1
N3T N -0.0558(14) -0.0167(10) -0.1334(8) 0.067(6) Uiso 0.354(11) 1 d P A 2
H3TA H -0.1012 -0.0121 -0.1633 0.080 Uiso 0.354(11) 1 calc PR A 2
H3TB H -0.0390 -0.0598 -0.1198 0.080 Uiso 0.354(11) 1 calc PR A 2
C31T C -0.0134(15) 0.0403(12) -0.1092(9) 0.038(5) Uiso 0.354(11) 1 d P A 2
C32T C 0.0522(19) 0.0279(15) -0.0517(12) 0.076(8) Uiso 0.354(11) 1 d P A 2
H32E H 0.0610 -0.0187 -0.0356 0.091 Uiso 0.354(11) 1 calc PR A 2
C33T C 0.092(3) 0.080(2) -0.0282(18) 0.096(14) Uiso 0.354(11) 1 d P A 2
H33D H 0.1392 0.0710 0.0042 0.115 Uiso 0.354(11) 1 calc PR A 2
C34T C 0.0763(16) 0.1496(13) -0.0425(10) 0.052(6) Uiso 0.354(11) 1 d P A 2
H34E H 0.1089 0.1871 -0.0200 0.063 Uiso 0.354(11) 1 calc PR A 2
C35T C 0.0138(15) 0.1645(11) -0.0896(7) 0.041(5) Uiso 0.354(11) 1 d P A 2
H35A H -0.0009 0.2137 -0.0981 0.049 Uiso 0.354(11) 1 calc PR A 2
C36T C -0.0252(14) 0.1195(11) -0.1218(9) 0.046(5) Uiso 0.354(11) 1 d P A 2
H36A H -0.0643 0.1344 -0.1559 0.055 Uiso 0.354(11) 1 calc PR A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.01935(10) 0.01069(9) 0.01164(9) 0.00080(6) 0.00549(7) -0.00171(7)
W2 0.01937(10) 0.01191(9) 0.01210(9) -0.00017(6) 0.00667(7) -0.00027(7)
W3 0.01873(10) 0.01261(9) 0.01101(9) 0.00076(6) 0.00482(7) -0.00154(7)
S4 0.0196(6) 0.0182(6) 0.0170(5) 0.0022(4) 0.0072(5) -0.0022(5)
S5 0.0242(6) 0.0167(6) 0.0125(5) 0.0011(4) 0.0079(5) -0.0015(5)
S6 0.0241(7) 0.0155(6) 0.0182(6) 0.0019(4) 0.0065(5) 0.0010(5)
S7 0.0264(7) 0.0141(5) 0.0160(5) -0.0024(4) 0.0065(5) -0.0036(5)
N1 0.022(2) 0.014(2) 0.023(2) 0.0002(16) 0.0048(17) -0.0035(16)
C11 0.033(3) 0.025(3) 0.030(3) 0.013(2) -0.003(2) -0.005(2)
C12 0.035(3) 0.024(3) 0.033(3) 0.013(2) -0.001(2) -0.003(2)
C13 0.094(6) 0.033(4) 0.042(4) 0.012(3) -0.023(4) -0.037(4)
C14 0.071(5) 0.023(3) 0.022(3) 0.004(2) -0.010(3) -0.017(3)
O1 0.071(3) 0.0130(19) 0.046(3) 0.0048(17) 0.003(2) -0.005(2)
N2 0.021(2) 0.026(2) 0.016(2) -0.0052(16) 0.0064(17) 0.0012(18)
C21 0.044(4) 0.028(3) 0.036(3) 0.001(2) 0.029(3) 0.003(3)
C22 0.062(5) 0.037(3) 0.044(4) 0.000(3) 0.034(3) 0.014(3)
C23 0.042(4) 0.024(3) 0.041(3) -0.002(2) 0.016(3) 0.011(3)
C24 0.047(4) 0.018(3) 0.040(3) 0.004(2) 0.021(3) 0.012(2)
O2 0.030(2) 0.046(2) 0.041(2) -0.0093(19) 0.0154(18) 0.0080(19)
N3 0.023(2) 0.025(2) 0.018(2) 0.0025(17) 0.0051(17) 0.0004(18)
C31 0.038(3) 0.027(3) 0.028(3) 0.013(2) 0.003(2) -0.007(2)
C32 0.035(4) 0.043(4) 0.034(3) 0.008(3) -0.003(3) 0.002(3)
C33 0.043(4) 0.042(4) 0.028(3) -0.002(3) -0.008(3) -0.011(3)
C34 0.033(3) 0.029(3) 0.026(3) -0.003(2) -0.005(2) -0.010(2)
O3 0.045(3) 0.046(3) 0.021(2) -0.0019(18) -0.0060(18) -0.004(2)
N1S 0.048(3) 0.042(3) 0.022(2) 0.008(2) 0.014(2) -0.001(2)
C11S 0.029(3) 0.029(3) 0.022(3) 0.003(2) 0.014(2) 0.002(2)
C12S 0.028(3) 0.031(3) 0.023(3) 0.000(2) 0.007(2) -0.007(2)
C13S 0.031(3) 0.030(3) 0.027(3) 0.006(2) 0.007(2) -0.007(2)
C14S 0.029(3) 0.042(3) 0.017(2) 0.003(2) 0.003(2) -0.005(3)
C15S 0.026(3) 0.039(3) 0.034(3) -0.003(2) 0.009(2) -0.004(2)
C16S 0.031(3) 0.026(3) 0.037(3) 0.004(2) 0.017(2) -0.005(2)
N2S 0.114(8) 0.044(5) 0.029(4) 0.000 0.029(5) 0.000
C21S 0.026(4) 0.047(5) 0.015(3) 0.000 -0.004(3) 0.000
C22S 0.023(3) 0.054(4) 0.021(3) -0.004(3) 0.005(2) 0.000(3)
C23S 0.032(3) 0.061(4) 0.036(3) 0.009(3) 0.010(3) -0.006(3)
C24S 0.044(6) 0.042(5) 0.063(6) 0.000 0.013(5) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 W1 S7 95.90(10) . . ?
N1 W1 S6 93.67(11) . . ?
S7 W1 S6 89.76(4) . . ?
N1 W1 S5 90.91(10) . . ?
S7 W1 S5 173.18(4) . . ?
S6 W1 S5 90.22(4) . . ?
N1 W1 S4 93.40(11) . . ?
S7 W1 S4 89.49(4) . . ?
S6 W1 S4 172.93(4) . . ?
S5 W1 S4 89.69(4) . . ?
N1 W1 W2 136.89(10) . 5_655 ?
S7 W1 W2 57.35(3) . 5_655 ?
S6 W1 W2 57.07(3) . 5_655 ?
S5 W1 W2 117.31(3) . 5_655 ?
S4 W1 W2 116.98(3) . 5_655 ?
N1 W1 W3 133.18(10) . . ?
S7 W1 W3 117.35(3) . . ?
S6 W1 W3 57.17(3) . . ?
S5 W1 W3 57.33(3) . . ?
S4 W1 W3 117.27(3) . . ?
W2 W1 W3 60.036(8) 5_655 . ?
N1 W1 W2 133.01(10) . . ?
S7 W1 W2 117.15(3) . . ?
S6 W1 W2 117.30(3) . . ?
S5 W1 W2 57.07(3) . . ?
S4 W1 W2 57.14(3) . . ?
W2 W1 W2 90.052(8) 5_655 . ?
W3 W1 W2 60.174(8) . . ?
N1 W1 W3 136.61(10) . 5_655 ?
S7 W1 W3 57.35(3) . 5_655 ?
S6 W1 W3 117.21(3) . 5_655 ?
S5 W1 W3 116.87(3) . 5_655 ?
S4 W1 W3 56.83(2) . 5_655 ?
W2 W1 W3 60.179(8) 5_655 5_655 ?
W3 W1 W3 90.139(10) . 5_655 ?
W2 W1 W3 59.831(8) . 5_655 ?
N2 W2 S6 95.37(10) . 5_655 ?
N2 W2 S5 91.13(10) . . ?
S6 W2 S5 173.50(4) 5_655 . ?
N2 W2 S7 91.37(11) . 5_655 ?
S6 W2 S7 89.84(4) 5_655 5_655 ?
S5 W2 S7 89.81(4) . 5_655 ?
N2 W2 S4 95.64(11) . . ?
S6 W2 S4 89.54(4) 5_655 . ?
S5 W2 S4 90.01(4) . . ?
S7 W2 S4 172.99(4) 5_655 . ?
N2 W2 W1 134.91(10) . 5_655 ?
S6 W2 W1 57.39(3) 5_655 5_655 ?
S5 W2 W1 117.33(3) . 5_655 ?
S7 W2 W1 57.16(3) 5_655 5_655 ?
S4 W2 W1 117.00(3) . 5_655 ?
N2 W2 W3 137.92(11) . 5_655 ?
S6 W2 W3 57.26(3) 5_655 5_655 ?
S5 W2 W3 117.41(3) . 5_655 ?
S7 W2 W3 117.14(3) 5_655 5_655 ?
S4 W2 W3 57.01(2) . 5_655 ?
W1 W2 W3 60.025(8) 5_655 5_655 ?
N2 W2 W1 134.98(10) . . ?
S6 W2 W1 117.34(3) 5_655 . ?
S5 W2 W1 57.32(3) . . ?
S7 W2 W1 117.02(3) 5_655 . ?
S4 W2 W1 57.39(3) . . ?
W1 W2 W1 89.949(8) 5_655 . ?
W3 W2 W1 60.119(6) 5_655 . ?
N2 W2 W3 131.99(11) . . ?
S6 W2 W3 117.45(3) 5_655 . ?
S5 W2 W3 57.26(3) . . ?
S7 W2 W3 57.27(3) 5_655 . ?
S4 W2 W3 117.15(3) . . ?
W1 W2 W3 60.102(8) 5_655 . ?
W3 W2 W3 90.087(8) 5_655 . ?
W1 W2 W3 59.797(7) . . ?
N3 W3 S4 92.41(10) . 5_655 ?
N3 W3 S6 89.69(10) . . ?
S4 W3 S6 89.67(4) 5_655 . ?
N3 W3 S5 94.45(10) . . ?
S4 W3 S5 173.14(4) 5_655 . ?
S6 W3 S5 90.30(4) . . ?
N3 W3 S7 97.40(10) . 5_655 ?
S4 W3 S7 89.65(4) 5_655 5_655 ?
S6 W3 S7 172.89(4) . 5_655 ?
S5 W3 S7 89.52(4) . 5_655 ?
N3 W3 W1 132.88(10) . . ?
S4 W3 W1 117.31(3) 5_655 . ?
S6 W3 W1 57.30(3) . . ?
S5 W3 W1 57.33(3) . . ?
S7 W3 W1 117.05(3) 5_655 . ?
N3 W3 W2 131.71(10) . 5_655 ?
S4 W3 W2 57.41(3) 5_655 5_655 ?
S6 W3 W2 57.07(3) . 5_655 ?
S5 W3 W2 117.22(3) . 5_655 ?
S7 W3 W2 116.97(3) 5_655 5_655 ?
W1 W3 W2 59.940(7) . 5_655 ?
N3 W3 W1 137.08(10) . 5_655 ?
S4 W3 W1 57.48(3) 5_655 5_655 ?
S6 W3 W1 117.08(3) . 5_655 ?
S5 W3 W1 116.70(3) . 5_655 ?
S7 W3 W1 56.96(3) 5_655 5_655 ?
W1 W3 W1 89.862(9) . 5_655 ?
W2 W3 W1 60.051(8) 5_655 5_655 ?
N3 W3 W2 138.31(10) . . ?
S4 W3 W2 117.17(3) 5_655 . ?
S6 W3 W2 117.28(3) . . ?
S5 W3 W2 57.02(3) . . ?
S7 W3 W2 57.07(3) 5_655 . ?
W1 W3 W2 60.029(9) . . ?
W2 W3 W2 89.913(8) 5_655 . ?
W1 W3 W2 59.720(7) 5_655 . ?
W3 S4 W2 65.57(3) 5_655 . ?
W3 S4 W1 65.68(3) 5_655 . ?
W2 S4 W1 65.47(3) . . ?
W2 S5 W3 65.72(3) . . ?
W2 S5 W1 65.61(3) . . ?
W3 S5 W1 65.34(3) . . ?
W2 S6 W3 65.67(3) 5_655 . ?
W2 S6 W1 65.54(3) 5_655 . ?
W3 S6 W1 65.52(3) . . ?
W1 S7 W2 65.49(3) . 5_655 ?
W1 S7 W3 65.69(3) . 5_655 ?
W2 S7 W3 65.67(3) 5_655 5_655 ?
C14 N1 C11 107.9(4) . . ?
C14 N1 W1 117.3(3) . . ?
C11 N1 W1 115.2(3) . . ?
N1 C11 C12 112.8(4) . . ?
O1 C12 C11 111.3(4) . . ?
O1 C13 C14 111.3(6) . . ?
N1 C14 C13 111.5(5) . . ?
C12 O1 C13 108.6(4) . . ?
C24 N2 C21 109.8(4) . . ?
C24 N2 W2 117.2(3) . . ?
C21 N2 W2 116.6(3) . . ?
N2 C21 C22 111.4(4) . . ?
O2 C22 C21 111.0(5) . . ?
O2 C23 C24 110.6(4) . . ?
N2 C24 C23 113.1(4) . . ?
C22 O2 C23 109.5(4) . . ?
C31 N3 C34 107.5(4) . . ?
C31 N3 W3 114.7(3) . . ?
C34 N3 W3 116.7(3) . . ?
N3 C31 C32 113.3(5) . . ?
O3 C32 C31 111.1(5) . . ?
O3 C33 C34 111.5(5) . . ?
N3 C34 C33 112.3(5) . . ?
C32 O3 C33 110.9(4) . . ?
C16S C11S N1S 120.8(5) . . ?
C16S C11S C12S 118.5(5) . . ?
N1S C11S C12S 120.5(5) . . ?
C13S C12S C11S 120.7(5) . . ?
C12S C13S C14S 120.7(5) . . ?
C15S C14S C13S 119.1(5) . . ?
C16S C15S C14S 120.6(5) . . ?
C15S C16S C11S 120.4(5) . . ?
N2S C21S C22S 121.0(4) . . ?
N2S C21S C22S 121.0(4) . 2_654 ?
C22S C21S C22S 118.1(8) . 2_654 ?
C23S C22S C21S 120.5(5) . . ?
C22S C23S C24S 120.9(6) . . ?
C23S C24S C23S 119.2(9) . 2_654 ?
C34S O3S C31S 112.2(11) . . ?
C33S N3S C32S 108.2(11) . . ?
O3S C31S C32S 107.8(12) . . ?
N3S C32S C31S 108.6(12) . . ?
N3S C33S C34S 108.6(11) . . ?
O3S C34S C33S 111.1(11) . . ?
N3T C31T C36T 133(2) . . ?
N3T C31T C32T 116(2) . . ?
C36T C31T C32T 110.9(19) . . ?
C33T C32T C31T 117(3) . . ?
C32T C33T C34T 127(4) . . ?
C35T C34T C33T 118(3) . . ?
C36T C35T C34T 124(2) . . ?
C35T C36T C31T 122(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 N1 2.303(4) . ?
W1 S7 2.4527(11) . ?
W1 S6 2.4582(12) . ?
W1 S5 2.4627(11) . ?
W1 S4 2.4676(12) . ?
W1 W2 2.6563(3) 5_655 ?
W1 W3 2.6586(3) . ?
W1 W2 2.6648(3) . ?
W1 W3 2.6666(3) 5_655 ?
W2 N2 2.305(4) . ?
W2 S6 2.4493(11) 5_655 ?
W2 S5 2.4558(11) . ?
W2 S7 2.4583(12) 5_655 ?
W2 S4 2.4605(12) . ?
W2 W1 2.6564(3) 5_655 ?
W2 W3 2.6589(3) 5_655 ?
W2 W3 2.6687(3) . ?
W3 N3 2.313(4) . ?
W3 S4 2.4495(11) 5_655 ?
W3 S6 2.4546(12) . ?
W3 S5 2.4627(10) . ?
W3 S7 2.4638(12) 5_655 ?
W3 W2 2.6589(3) 5_655 ?
W3 W1 2.6667(3) 5_655 ?
S4 W3 2.4495(11) 5_655 ?
S6 W2 2.4493(11) 5_655 ?
S7 W2 2.4582(12) 5_655 ?
S7 W3 2.4637(12) 5_655 ?
N1 C14 1.462(6) . ?
N1 C11 1.480(6) . ?
C11 C12 1.521(6) . ?
C12 O1 1.405(6) . ?
C13 O1 1.439(8) . ?
C13 C14 1.505(8) . ?
N2 C24 1.456(6) . ?
N2 C21 1.489(6) . ?
C21 C22 1.518(7) . ?
C22 O2 1.422(7) . ?
C23 O2 1.422(7) . ?
C23 C24 1.523(7) . ?
N3 C31 1.483(6) . ?
N3 C34 1.488(6) . ?
C31 C32 1.507(7) . ?
C32 O3 1.409(7) . ?
C33 O3 1.421(7) . ?
C33 C34 1.502(7) . ?
N1S C11S 1.387(6) . ?
C11S C16S 1.386(7) . ?
C11S C12S 1.388(7) . ?
C12S C13S 1.369(7) . ?
C13S C14S 1.378(7) . ?
C14S C15S 1.378(7) . ?
C15S C16S 1.378(7) . ?
N2S C21S 1.347(10) . ?
C21S C22S 1.393(7) . ?
C21S C22S 1.393(7) 2_654 ?
C22S C23S 1.361(8) . ?
C23S C24S 1.372(7) . ?
C24S C23S 1.372(7) 2_654 ?
O3S C34S 1.405(15) . ?
O3S C31S 1.447(16) . ?
N3S C33S 1.392(13) . ?
N3S C32S 1.457(16) . ?
C31S C32S 1.552(19) . ?
C33S C34S 1.480(16) . ?
N3T C31T 1.30(3) . ?
C31T C36T 1.50(3) . ?
C31T C32T 1.55(3) . ?
C32T C33T 1.21(5) . ?
C33T C34T 1.34(4) . ?
C34T C35T 1.34(3) . ?
C35T C36T 1.21(3) . ?
|
1004005.cif | #------------------------------------------------------------------------------
#$Date: 2018-08-09 14:59:48 +0300 (Thu, 09 Aug 2018) $
#$Revision: 209502 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004005.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004005
loop_
_publ_author_name
'Jin, Song'
'Zhou, Ran'
'Scheuer, Ellen M.'
'Adamchuk, Jennifer'
'Rayburn, Lori L.'
'DiSalvo, Francis J.'
_publ_section_title
;
Synthesis, Characterization, and Ligand Exchange Studies of W~6~S~8~L~6~
Cluster Compounds
;
_journal_issue 12
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2666
_journal_page_last 2674
_journal_paper_doi 10.1021/ic001314q
_journal_volume 40
_journal_year 2001
_chemical_formula_moiety 'W6 S8 (C5H9N)6'
_chemical_formula_sum 'C54 H78 N6 S8 W6'
_chemical_formula_weight 2170.80
_chemical_melting_point ?
_chemical_name_common 'Tungsten Sulfide cluster'
_chemical_name_systematic
;
octakis(\m~3~-sulfido)-hexakis(tert-butylisocyanide)-hexa-tungsten
tetrakis(benzene) solvate
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 111.5324(11)
_cell_angle_beta 110.3392(11)
_cell_angle_gamma 93.1387(11)
_cell_formula_units_Z 1
_cell_length_a 12.1751(6)
_cell_length_b 12.5456(6)
_cell_length_c 12.7678(6)
_cell_measurement_reflns_used ?
_cell_measurement_temperature 173(2)
_cell_measurement_theta_max ?
_cell_measurement_theta_min ?
_cell_volume 1663.41(14)
_computing_cell_refinement 'Bruker SAINT Plus'
_computing_data_collection 'BRUKER SMART'
_computing_data_reduction SHELXTL
_computing_molecular_graphics SHELXTL
_computing_publication_material SHELXTL
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature 173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type ?
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0536
_diffrn_reflns_av_sigmaI/netI 0.0701
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 18014
_diffrn_reflns_theta_full 26.39
_diffrn_reflns_theta_max 26.39
_diffrn_reflns_theta_min 2.81
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number ?
_exptl_absorpt_coefficient_mu 10.619
_exptl_absorpt_correction_T_max 1.000
_exptl_absorpt_correction_T_min 0.3644
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details ?
_exptl_crystal_colour RED
_exptl_crystal_density_diffrn 2.167
_exptl_crystal_density_meas ?
_exptl_crystal_density_method .
_exptl_crystal_description ROD
_exptl_crystal_F_000 1016
_exptl_crystal_size_max 0.18
_exptl_crystal_size_mid 0.04
_exptl_crystal_size_min 0.04
_refine_diff_density_max 2.277
_refine_diff_density_min -2.039
_refine_diff_density_rms 0.256
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.993
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 274
_refine_ls_number_reflns 6799
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.993
_refine_ls_R_factor_all 0.0693
_refine_ls_R_factor_gt 0.0412
_refine_ls_shift/su_max 0.003
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0823
_refine_ls_wR_factor_ref 0.0910
_reflns_number_gt 4978
_reflns_number_total 6799
_reflns_threshold_expression >2sigma(I)
_cod_depositor_comments
;
Updating space group information.
Antanas Vaitkus,
2018-08-09
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to 'empirical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
The following automatic conversions were performed:
'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.
Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana
;
_cod_original_sg_symbol_H-M P-1
_cod_database_code 1004005
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.94651(3) -0.07588(3) 0.32710(3) 0.01353(10) Uani 1 1 d . . .
W2 W 0.93918(3) 0.13211(3) 0.48498(3) 0.01379(10) Uani 1 1 d . . .
W3 W 1.14927(3) 0.06580(3) 0.51048(3) 0.01356(10) Uani 1 1 d . . .
S1 S 1.0333(2) 0.1112(2) 0.3388(2) 0.0223(5) Uani 1 1 d . . .
S2 S 0.7592(2) -0.0095(2) 0.3189(2) 0.0204(5) Uani 1 1 d . . .
S3 S 0.8709(2) -0.2495(2) 0.3460(2) 0.0215(5) Uani 1 1 d . . .
S4 S 1.1421(2) -0.1293(2) 0.3651(2) 0.0214(5) Uani 1 1 d . . .
C11 C 0.8772(8) -0.1627(8) 0.1308(9) 0.021(2) Uani 1 1 d . . .
N1 N 0.8319(7) -0.2104(7) 0.0244(7) 0.0249(19) Uani 1 1 d . . .
C12 C 0.7663(9) -0.2639(9) -0.1071(9) 0.027(2) Uani 1 1 d . . .
C13 C 0.8428(11) -0.2244(12) -0.1648(11) 0.053(4) Uani 1 1 d . . .
H13A H 0.9168 -0.2543 -0.1474 0.079 Uiso 1 1 calc R . .
H13B H 0.8627 -0.1386 -0.1302 0.079 Uiso 1 1 calc R . .
H13C H 0.7979 -0.2551 -0.2537 0.079 Uiso 1 1 calc R . .
C14 C 0.7422(10) -0.3950(9) -0.1485(10) 0.039(3) Uani 1 1 d . . .
H14A H 0.6930 -0.4169 -0.1101 0.059 Uiso 1 1 calc R . .
H14B H 0.8184 -0.4203 -0.1244 0.059 Uiso 1 1 calc R . .
H14C H 0.6997 -0.4330 -0.2379 0.059 Uiso 1 1 calc R . .
C15 C 0.6515(10) -0.2193(10) -0.1347(10) 0.046(3) Uani 1 1 d . . .
H15A H 0.6027 -0.2453 -0.0981 0.069 Uiso 1 1 calc R . .
H15B H 0.6069 -0.2502 -0.2236 0.069 Uiso 1 1 calc R . .
H15C H 0.6703 -0.1335 -0.1001 0.069 Uiso 1 1 calc R . .
C21 C 0.8689(8) 0.2779(8) 0.4548(8) 0.020(2) Uani 1 1 d . . .
N2 N 0.8318(7) 0.3516(7) 0.4294(8) 0.027(2) Uani 1 1 d . . .
C22 C 0.7892(8) 0.4351(9) 0.3792(9) 0.026(2) Uani 1 1 d . . .
C23 C 0.8077(10) 0.5507(9) 0.4846(10) 0.035(3) Uani 1 1 d . . .
H23A H 0.8936 0.5814 0.5344 0.053 Uiso 1 1 calc R . .
H23B H 0.7677 0.5390 0.5353 0.053 Uiso 1 1 calc R . .
H23C H 0.7738 0.6067 0.4523 0.053 Uiso 1 1 calc R . .
C24 C 0.8564(10) 0.4444(10) 0.3028(11) 0.038(3) Uani 1 1 d . . .
H24A H 0.9416 0.4767 0.3555 0.056 Uiso 1 1 calc R . .
H24B H 0.8245 0.4961 0.2631 0.056 Uiso 1 1 calc R . .
H24C H 0.8470 0.3664 0.2401 0.056 Uiso 1 1 calc R . .
C25 C 0.6564(9) 0.3859(10) 0.2995(10) 0.037(3) Uani 1 1 d . . .
H25A H 0.6462 0.3109 0.2321 0.056 Uiso 1 1 calc R . .
H25B H 0.6225 0.4412 0.2661 0.056 Uiso 1 1 calc R . .
H25C H 0.6151 0.3739 0.3492 0.056 Uiso 1 1 calc R . .
C31 C 1.3189(8) 0.1460(8) 0.5240(8) 0.022(2) Uani 1 1 d . . .
N3 N 1.4077(6) 0.1902(7) 0.5336(8) 0.0241(19) Uani 1 1 d . . .
C32 C 1.5213(8) 0.2496(8) 0.5475(9) 0.024(2) Uani 1 1 d . . .
C33 C 1.5592(9) 0.1671(9) 0.4538(10) 0.035(3) Uani 1 1 d . . .
H33A H 1.5722 0.0974 0.4701 0.053 Uiso 1 1 calc R . .
H33B H 1.6337 0.2061 0.4582 0.053 Uiso 1 1 calc R . .
H33C H 1.4964 0.1440 0.3718 0.053 Uiso 1 1 calc R . .
C34 C 1.6099(9) 0.2811(11) 0.6743(11) 0.043(3) Uani 1 1 d . . .
H34A H 1.6236 0.2095 0.6866 0.065 Uiso 1 1 calc R . .
H34B H 1.5791 0.3292 0.7333 0.065 Uiso 1 1 calc R . .
H34C H 1.6856 0.3254 0.6867 0.065 Uiso 1 1 calc R . .
C35 C 1.5009(10) 0.3594(10) 0.5278(10) 0.039(3) Uani 1 1 d . . .
H35A H 1.4759 0.4108 0.5904 0.058 Uiso 1 1 calc R . .
H35B H 1.4381 0.3387 0.4463 0.058 Uiso 1 1 calc R . .
H35C H 1.5753 0.4001 0.5338 0.058 Uiso 1 1 calc R . .
C1S C 1.8102(16) 0.0920(15) 0.9315(17) 0.089(5) Uiso 1 1 d . . .
H1SA H 1.8802 0.0828 0.9148 0.107 Uiso 1 1 calc R . .
C2S C 1.8089(17) 0.1075(15) 1.0384(17) 0.091(6) Uiso 1 1 d . . .
H2SA H 1.8843 0.1208 1.1026 0.110 Uiso 1 1 calc R . .
C3S C 1.7168(14) 0.1068(13) 1.0659(15) 0.076(5) Uiso 1 1 d . . .
H3SA H 1.7242 0.1120 1.1442 0.091 Uiso 1 1 calc R . .
C4S C 1.5963(14) 0.0975(13) 0.9699(14) 0.068(4) Uiso 1 1 d . . .
H4SA H 1.5249 0.0972 0.9844 0.082 Uiso 1 1 calc R . .
C5S C 1.5981(11) 0.0894(10) 0.8589(11) 0.044(3) Uiso 1 1 d . . .
H5SA H 1.5269 0.0836 0.7933 0.053 Uiso 1 1 calc R . .
C6S C 1.7057(13) 0.0900(12) 0.8473(14) 0.064(4) Uiso 1 1 d . . .
H6SA H 1.7065 0.0889 0.7728 0.077 Uiso 1 1 calc R . .
C7S C 1.0614(9) -0.3865(10) 0.0724(10) 0.035(3) Uiso 1 1 d . . .
H7SA H 1.1040 -0.3078 0.1227 0.052 Uiso 1 1 calc R . .
C8S C 0.9914(9) -0.4408(10) 0.1094(10) 0.036(3) Uiso 1 1 d . . .
H8SA H 0.9854 -0.3996 0.1855 0.043 Uiso 1 1 calc R . .
C9S C 0.9299(10) -0.5544(10) 0.0373(10) 0.036(3) Uiso 1 1 d . . .
H9SA H 0.8815 -0.5919 0.0635 0.053 Uiso 1 1 calc R . .
C10S C 0.5506(11) -0.3837(11) 0.0717(11) 0.047(3) Uiso 1 1 d . . .
H10A H 0.5854 -0.3028 0.1209 0.071 Uiso 1 1 calc R . .
C11S C 0.6228(11) -0.4650(10) 0.0601(11) 0.043(3) Uiso 1 1 d . . .
H11A H 0.7074 -0.4406 0.1022 0.051 Uiso 1 1 calc R . .
C12S C 0.5722(10) -0.5794(11) -0.0114(11) 0.043(3) Uiso 1 1 d . . .
H12A H 0.6218 -0.6352 -0.0203 0.064 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.01222(18) 0.0150(2) 0.01235(19) 0.00511(15) 0.00424(14) 0.00334(14)
W2 0.01264(18) 0.0134(2) 0.01627(19) 0.00730(15) 0.00524(15) 0.00485(14)
W3 0.00963(18) 0.0156(2) 0.01595(19) 0.00708(15) 0.00502(14) 0.00223(14)
S1 0.0257(13) 0.0233(13) 0.0206(13) 0.0123(11) 0.0094(10) 0.0015(10)
S2 0.0157(12) 0.0249(13) 0.0188(12) 0.0105(11) 0.0032(10) 0.0052(10)
S3 0.0235(13) 0.0124(12) 0.0224(13) 0.0042(10) 0.0057(10) -0.0008(10)
S4 0.0204(12) 0.0249(14) 0.0206(13) 0.0066(11) 0.0123(10) 0.0089(10)
C11 0.024(5) 0.020(5) 0.019(5) 0.008(4) 0.008(4) 0.008(4)
N1 0.022(4) 0.024(5) 0.022(5) 0.004(4) 0.007(4) 0.009(4)
C12 0.026(5) 0.027(6) 0.014(5) -0.004(4) 0.006(4) 0.000(4)
C13 0.054(8) 0.059(9) 0.028(7) 0.009(6) 0.008(6) 0.001(7)
C14 0.044(7) 0.031(7) 0.023(6) -0.002(5) 0.005(5) 0.000(5)
C15 0.041(7) 0.042(8) 0.030(7) 0.006(6) -0.004(5) 0.006(6)
C21 0.022(5) 0.013(5) 0.022(5) 0.007(4) 0.007(4) -0.002(4)
N2 0.020(4) 0.022(5) 0.045(6) 0.021(4) 0.012(4) 0.007(4)
C22 0.021(5) 0.032(6) 0.035(6) 0.023(5) 0.012(5) 0.008(4)
C23 0.038(6) 0.025(6) 0.053(7) 0.020(6) 0.023(6) 0.019(5)
C24 0.038(6) 0.038(7) 0.047(7) 0.021(6) 0.025(6) 0.010(5)
C25 0.033(6) 0.042(7) 0.039(7) 0.022(6) 0.011(5) 0.012(5)
C31 0.023(5) 0.029(6) 0.018(5) 0.015(4) 0.006(4) 0.004(4)
N3 0.007(4) 0.029(5) 0.036(5) 0.014(4) 0.008(4) 0.000(3)
C32 0.011(5) 0.023(5) 0.035(6) 0.013(5) 0.005(4) -0.002(4)
C33 0.028(6) 0.033(7) 0.043(7) 0.014(6) 0.012(5) 0.011(5)
C34 0.028(6) 0.051(8) 0.046(7) 0.023(6) 0.007(5) 0.002(6)
C35 0.039(7) 0.048(8) 0.032(6) 0.018(6) 0.015(5) 0.010(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 W1 S4 96.4(2) . . ?
C11 W1 S3 92.7(3) . . ?
S4 W1 S3 89.65(8) . . ?
C11 W1 S1 95.1(3) . . ?
S4 W1 S1 89.37(8) . . ?
S3 W1 S1 172.16(8) . . ?
C11 W1 S2 91.2(2) . . ?
S4 W1 S2 172.32(8) . . ?
S3 W1 S2 89.69(8) . . ?
S1 W1 S2 90.25(8) . . ?
C11 W1 W2 133.9(3) . . ?
S4 W1 W2 116.80(6) . . ?
S3 W1 W2 116.91(6) . . ?
S1 W1 W2 56.98(6) . . ?
S2 W1 W2 57.01(6) . . ?
C11 W1 W3 132.4(2) . 2_756 ?
S4 W1 W3 116.77(6) . 2_756 ?
S3 W1 W3 56.92(6) . 2_756 ?
S1 W1 W3 116.95(6) . 2_756 ?
S2 W1 W3 56.88(6) . 2_756 ?
W2 W1 W3 60.040(14) . 2_756 ?
C11 W1 W3 137.6(3) . . ?
S4 W1 W3 56.77(6) . . ?
S3 W1 W3 116.67(6) . . ?
S1 W1 W3 56.68(6) . . ?
S2 W1 W3 117.04(6) . . ?
W2 W1 W3 60.082(13) . . ?
W3 W1 W3 89.953(15) 2_756 . ?
C11 W1 W2 135.9(3) . 2_756 ?
S4 W1 W2 56.85(6) . 2_756 ?
S3 W1 W2 56.79(6) . 2_756 ?
S1 W1 W2 116.56(6) . 2_756 ?
S2 W1 W2 116.80(6) . 2_756 ?
W2 W1 W2 90.057(16) . 2_756 ?
W3 W1 W2 59.968(14) 2_756 2_756 ?
W3 W1 W2 59.922(14) . 2_756 ?
C21 W2 S3 96.2(2) . 2_756 ?
C21 W2 S4 97.7(3) . 2_756 ?
S3 W2 S4 89.32(8) 2_756 2_756 ?
C21 W2 S1 90.6(3) . . ?
S3 W2 S1 89.66(8) 2_756 . ?
S4 W2 S1 171.73(8) 2_756 . ?
C21 W2 S2 91.9(2) . . ?
S3 W2 S2 171.98(8) 2_756 . ?
S4 W2 S2 89.78(8) 2_756 . ?
S1 W2 S2 90.09(8) . . ?
C21 W2 W1 131.0(2) . . ?
S3 W2 W1 116.77(6) 2_756 . ?
S4 W2 W1 116.63(6) 2_756 . ?
S1 W2 W1 56.87(6) . . ?
S2 W2 W1 56.87(6) . . ?
C21 W2 W3 135.9(2) . 2_756 ?
S3 W2 W3 116.45(6) 2_756 2_756 ?
S4 W2 W3 56.68(6) 2_756 2_756 ?
S1 W2 W3 116.82(6) . 2_756 ?
S2 W2 W3 56.83(6) . 2_756 ?
W1 W2 W3 60.020(14) . 2_756 ?
C21 W2 W3 133.9(2) . . ?
S3 W2 W3 56.82(6) 2_756 . ?
S4 W2 W3 116.38(6) 2_756 . ?
S1 W2 W3 56.62(6) . . ?
S2 W2 W3 116.82(6) . . ?
W1 W2 W3 60.003(13) . . ?
W3 W2 W3 89.896(15) 2_756 . ?
C21 W2 W1 139.0(2) . 2_756 ?
S3 W2 W1 56.58(6) 2_756 2_756 ?
S4 W2 W1 56.55(6) 2_756 2_756 ?
S1 W2 W1 116.46(6) . 2_756 ?
S2 W2 W1 116.69(6) . 2_756 ?
W1 W2 W1 89.943(16) . 2_756 ?
W3 W2 W1 59.909(14) 2_756 2_756 ?
W3 W2 W1 59.882(13) . 2_756 ?
C31 W3 S4 95.5(3) . . ?
C31 W3 S1 93.0(3) . . ?
S4 W3 S1 89.51(8) . . ?
C31 W3 S3 92.6(3) . 2_756 ?
S4 W3 S3 171.95(8) . 2_756 ?
S1 W3 S3 89.88(8) . 2_756 ?
C31 W3 S2 94.4(3) . 2_756 ?
S4 W3 S2 90.04(8) . 2_756 ?
S1 W3 S2 172.67(8) . 2_756 ?
S3 W3 S2 89.54(8) 2_756 2_756 ?
C31 W3 W1 134.4(2) . 2_756 ?
S4 W3 W1 116.81(6) . 2_756 ?
S1 W3 W1 117.09(6) . 2_756 ?
S3 W3 W1 56.68(6) 2_756 2_756 ?
S2 W3 W1 56.88(6) 2_756 2_756 ?
C31 W3 W1 135.5(2) . . ?
S4 W3 W1 56.72(6) . . ?
S1 W3 W1 56.95(6) . . ?
S3 W3 W1 116.65(6) 2_756 . ?
S2 W3 W1 117.10(6) 2_756 . ?
W1 W3 W1 90.048(15) 2_756 . ?
C31 W3 W2 136.5(3) . 2_756 ?
S4 W3 W2 56.93(6) . 2_756 ?
S1 W3 W2 117.08(6) . 2_756 ?
S3 W3 W2 116.56(6) 2_756 2_756 ?
S2 W3 W2 56.98(6) 2_756 2_756 ?
W1 W3 W2 59.939(13) 2_756 2_756 ?
W1 W3 W2 60.171(14) . 2_756 ?
C31 W3 W2 133.4(3) . . ?
S4 W3 W2 116.59(6) . . ?
S1 W3 W2 56.99(6) . . ?
S3 W3 W2 56.80(6) 2_756 . ?
S2 W3 W2 116.99(6) 2_756 . ?
W1 W3 W2 60.151(14) 2_756 . ?
W1 W3 W2 59.915(13) . . ?
W2 W3 W2 90.105(15) 2_756 . ?
W3 S1 W1 66.37(7) . . ?
W3 S1 W2 66.39(6) . . ?
W1 S1 W2 66.15(6) . . ?
W3 S2 W1 66.24(6) 2_756 . ?
W3 S2 W2 66.19(6) 2_756 . ?
W1 S2 W2 66.11(6) . . ?
W1 S3 W2 66.62(6) . 2_756 ?
W1 S3 W3 66.41(6) . 2_756 ?
W2 S3 W3 66.38(6) 2_756 2_756 ?
W1 S4 W3 66.51(6) . . ?
W1 S4 W2 66.60(6) . 2_756 ?
W3 S4 W2 66.39(6) . 2_756 ?
N1 C11 W1 175.3(8) . . ?
C11 N1 C12 174.5(9) . . ?
N1 C12 C14 108.2(9) . . ?
N1 C12 C15 107.3(8) . . ?
C14 C12 C15 111.6(9) . . ?
N1 C12 C13 107.8(8) . . ?
C14 C12 C13 111.8(9) . . ?
C15 C12 C13 109.8(10) . . ?
N2 C21 W2 174.4(9) . . ?
C21 N2 C22 170.3(11) . . ?
N2 C22 C24 108.4(8) . . ?
N2 C22 C23 108.2(9) . . ?
C24 C22 C23 112.5(9) . . ?
N2 C22 C25 106.4(8) . . ?
C24 C22 C25 110.5(9) . . ?
C23 C22 C25 110.6(8) . . ?
N3 C31 W3 178.3(9) . . ?
C31 N3 C32 178.6(10) . . ?
N3 C32 C34 108.5(9) . . ?
N3 C32 C33 107.5(8) . . ?
C34 C32 C33 111.6(9) . . ?
N3 C32 C35 107.5(8) . . ?
C34 C32 C35 109.7(9) . . ?
C33 C32 C35 111.9(9) . . ?
C2S C1S C6S 115.2(18) . . ?
C3S C2S C1S 127(2) . . ?
C2S C3S C4S 118.3(17) . . ?
C5S C4S C3S 114.9(14) . . ?
C6S C5S C4S 117.9(13) . . ?
C1S C6S C5S 126.0(16) . . ?
C8S C7S C9S 119.9(11) . 2_745 ?
C7S C8S C9S 120.4(11) . . ?
C7S C9S C8S 119.7(11) 2_745 . ?
C12S C10S C11S 119.6(12) 2_645 . ?
C12S C11S C10S 119.5(12) . . ?
C11S C12S C10S 120.8(12) . 2_645 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C11 2.146(9) . ?
W1 S4 2.443(2) . ?
W1 S3 2.443(2) . ?
W1 S1 2.452(2) . ?
W1 S2 2.452(2) . ?
W1 W2 2.6776(5) . ?
W1 W3 2.6798(5) 2_756 ?
W1 W3 2.6799(5) . ?
W1 W2 2.6870(5) 2_756 ?
W2 C21 2.165(10) . ?
W2 S3 2.449(2) 2_756 ?
W2 S4 2.451(2) 2_756 ?
W2 S1 2.455(2) . ?
W2 S2 2.456(2) . ?
W2 W3 2.6803(5) 2_756 ?
W2 W3 2.6821(5) . ?
W2 W1 2.6870(5) 2_756 ?
W3 C31 2.169(9) . ?
W3 S4 2.444(2) . ?
W3 S1 2.444(3) . ?
W3 S3 2.450(2) 2_756 ?
W3 S2 2.452(2) 2_756 ?
W3 W1 2.6798(5) 2_756 ?
W3 W2 2.6803(5) 2_756 ?
S2 W3 2.452(2) 2_756 ?
S3 W2 2.449(2) 2_756 ?
S3 W3 2.450(2) 2_756 ?
S4 W2 2.451(2) 2_756 ?
C11 N1 1.163(11) . ?
N1 C12 1.446(12) . ?
C12 C14 1.507(14) . ?
C12 C15 1.510(15) . ?
C12 C13 1.533(15) . ?
C21 N2 1.153(12) . ?
N2 C22 1.448(12) . ?
C22 C24 1.504(14) . ?
C22 C23 1.512(14) . ?
C22 C25 1.522(13) . ?
C31 N3 1.133(11) . ?
N3 C32 1.455(11) . ?
C32 C34 1.488(14) . ?
C32 C33 1.497(14) . ?
C32 C35 1.507(14) . ?
C1S C2S 1.31(2) . ?
C1S C6S 1.34(2) . ?
C2S C3S 1.29(2) . ?
C3S C4S 1.51(2) . ?
C4S C5S 1.391(19) . ?
C5S C6S 1.369(17) . ?
C7S C8S 1.366(15) . ?
C7S C9S 1.368(15) 2_745 ?
C8S C9S 1.371(15) . ?
C9S C7S 1.368(15) 2_745 ?
C10S C12S 1.381(16) 2_645 ?
C10S C11S 1.383(16) . ?
C11S C12S 1.350(15) . ?
C12S C10S 1.381(16) 2_645 ?
|
1004006.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-18 00:22:35 +0200 (Fri, 18 Mar 2016) $
#$Revision: 178245 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004006.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004006
loop_
_publ_author_name
'Reynolds, Thomas K.'
'Bales, Joshua G.'
'DiSalvo, Francis J.'
_publ_section_title
;
Synthesis and Properties of a New Metal-Rich Nickel Antimonide
Telluride or Selenide: Ni~7-\d~SbX~2~ (\d ≈ 1.3; X = Se or Te)
;
_journal_coden_ASTM CMATEX
_journal_issue 11
_journal_name_full 'Chemistry of Materials'
_journal_page_first 4746
_journal_page_last 4751
_journal_paper_doi 10.1021/cm020585r
_journal_volume 14
_journal_year 2002
_chemical_formula_sum 'Ni5.66 Sb Te2'
_chemical_formula_weight 709.25
_chemical_name_common 'Nickel Antimonide Telluride'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 2
_cell_length_a 3.7824(5)
_cell_length_b 3.7824(5)
_cell_length_c 19.244(4)
_cell_measurement_temperature 164(2)
_cell_volume 275.32(8)
_computing_cell_refinement 'Bruker SAINT'
_computing_data_collection 'Bruker SMART'
_computing_data_reduction SHELXTL
_computing_molecular_graphics SHELXTL
_computing_publication_material 'WingX (Farrugia, 1999)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution 'Sir92 (Altomare et al., 1993)'
_diffrn_ambient_temperature 164(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type 'Bruker SMART CCD'
_diffrn_measurement_method '\w and \f'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0320
_diffrn_reflns_av_sigmaI/netI 0.0159
_diffrn_reflns_limit_h_max 5
_diffrn_reflns_limit_h_min -5
_diffrn_reflns_limit_k_max 5
_diffrn_reflns_limit_k_min -5
_diffrn_reflns_limit_l_max 26
_diffrn_reflns_limit_l_min -26
_diffrn_reflns_number 1703
_diffrn_reflns_theta_full 30.42
_diffrn_reflns_theta_max 30.42
_diffrn_reflns_theta_min 4.24
_exptl_absorpt_coefficient_mu 34.002
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour black
_exptl_crystal_density_diffrn 8.556
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 627
_exptl_crystal_size_max 0.1
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.08
_refine_diff_density_max 1.069
_refine_diff_density_min -3.461
_refine_diff_density_rms 0.531
_refine_ls_extinction_coef 0.0248(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method SHELXL
_refine_ls_goodness_of_fit_ref 1.052
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 17
_refine_ls_number_reflns 159
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.052
_refine_ls_R_factor_all 0.0229
_refine_ls_R_factor_gt 0.0225
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+5.3532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0537
_refine_ls_wR_factor_ref 0.0541
_reflns_number_gt 158
_reflns_number_total 159
_reflns_threshold_expression >2sigma(I)
_cod_duplicate_entry 4000202
_cod_data_source_file Ni5.66SbTe2
_cod_data_source_block cm020585r.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.
'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'I 4/mmm'
_cod_database_code 1004006
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'-y, -x, -z'
'y, x, -z'
'y, -x, z'
'-y, x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'y, x, z'
'-y, -x, z'
'-y, x, -z'
'y, -x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.0000 0.0000 0.18143(3) 0.0043(3) Uani 1 8 d S . .
Sb1 Sb 0.0000 0.0000 0.5000 0.0029(3) Uani 1 16 d S . .
Ni1 Ni 0.0000 0.0000 0.0000 0.0034(4) Uani 1 16 d S . .
Ni2 Ni 0.0000 0.5000 0.09372(5) 0.0041(3) Uani 1 4 d S . .
Ni3 Ni 0.0000 0.0000 0.3098(2) 0.0057(14) Uani 0.330(8) 8 d SP . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Te1 0.0040(3) 0.0040(3) 0.0048(4) 0.000 0.000 0.000
Sb1 0.0037(3) 0.0037(3) 0.0013(4) 0.000 0.000 0.000
Ni1 0.0041(6) 0.0041(6) 0.0021(8) 0.000 0.000 0.000
Ni2 0.0051(5) 0.0040(5) 0.0033(5) 0.000 0.000 0.000
Ni3 0.0082(16) 0.0082(16) 0.001(2) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni3 Te1 Ni2 131.747(18) . 21_455 ?
Ni3 Te1 Ni2 131.747(18) . 1_545 ?
Ni2 Te1 Ni2 63.68(2) 21_455 1_545 ?
Ni3 Te1 Ni2 131.747(18) . . ?
Ni2 Te1 Ni2 63.68(2) 21_455 . ?
Ni2 Te1 Ni2 96.51(4) 1_545 . ?
Ni3 Te1 Ni2 131.747(18) . 21 ?
Ni2 Te1 Ni2 96.51(4) 21_455 21 ?
Ni2 Te1 Ni2 63.68(2) 1_545 21 ?
Ni2 Te1 Ni2 63.68(2) . 21 ?
Ni3 Te1 Ni3 86.38(9) . 25 ?
Ni2 Te1 Ni3 124.65(7) 21_455 25 ?
Ni2 Te1 Ni3 124.65(7) 1_545 25 ?
Ni2 Te1 Ni3 61.02(7) . 25 ?
Ni2 Te1 Ni3 61.02(7) 21 25 ?
Ni3 Te1 Ni3 86.38(9) . 25_445 ?
Ni2 Te1 Ni3 61.02(7) 21_455 25_445 ?
Ni2 Te1 Ni3 61.02(7) 1_545 25_445 ?
Ni2 Te1 Ni3 124.65(7) . 25_445 ?
Ni2 Te1 Ni3 124.65(7) 21 25_445 ?
Ni3 Te1 Ni3 172.76(17) 25 25_445 ?
Ni3 Te1 Ni3 86.38(9) . 25_545 ?
Ni2 Te1 Ni3 124.65(7) 21_455 25_545 ?
Ni2 Te1 Ni3 61.02(7) 1_545 25_545 ?
Ni2 Te1 Ni3 124.65(7) . 25_545 ?
Ni2 Te1 Ni3 61.02(7) 21 25_545 ?
Ni3 Te1 Ni3 89.772(11) 25 25_545 ?
Ni3 Te1 Ni3 89.772(11) 25_445 25_545 ?
Ni3 Te1 Ni3 86.38(9) . 25_455 ?
Ni2 Te1 Ni3 61.02(7) 21_455 25_455 ?
Ni2 Te1 Ni3 124.65(7) 1_545 25_455 ?
Ni2 Te1 Ni3 61.02(7) . 25_455 ?
Ni2 Te1 Ni3 124.65(7) 21 25_455 ?
Ni3 Te1 Ni3 89.772(11) 25 25_455 ?
Ni3 Te1 Ni3 89.772(11) 25_445 25_455 ?
Ni3 Te1 Ni3 172.76(17) 25_545 25_455 ?
Ni2 Sb1 Ni2 180.0 29_455 13_545 ?
Ni2 Sb1 Ni2 118.444(18) 29_455 25_455 ?
Ni2 Sb1 Ni2 61.556(18) 13_545 25_455 ?
Ni2 Sb1 Ni2 61.556(18) 29_455 9_545 ?
Ni2 Sb1 Ni2 118.444(18) 13_545 9_545 ?
Ni2 Sb1 Ni2 180.00(3) 25_455 9_545 ?
Ni2 Sb1 Ni2 92.72(3) 29_455 29_445 ?
Ni2 Sb1 Ni2 87.28(3) 13_545 29_445 ?
Ni2 Sb1 Ni2 118.444(18) 25_455 29_445 ?
Ni2 Sb1 Ni2 61.556(18) 9_545 29_445 ?
Ni2 Sb1 Ni2 61.556(18) 29_455 9_445 ?
Ni2 Sb1 Ni2 118.444(18) 13_545 9_445 ?
Ni2 Sb1 Ni2 87.28(3) 25_455 9_445 ?
Ni2 Sb1 Ni2 92.72(3) 9_545 9_445 ?
Ni2 Sb1 Ni2 61.556(18) 29_445 9_445 ?
Ni2 Sb1 Ni2 87.28(3) 29_455 13 ?
Ni2 Sb1 Ni2 92.72(3) 13_545 13 ?
Ni2 Sb1 Ni2 61.556(18) 25_455 13 ?
Ni2 Sb1 Ni2 118.444(18) 9_545 13 ?
Ni2 Sb1 Ni2 180.0 29_445 13 ?
Ni2 Sb1 Ni2 118.444(18) 9_445 13 ?
Ni2 Sb1 Ni2 118.444(18) 29_455 25 ?
Ni2 Sb1 Ni2 61.556(18) 13_545 25 ?
Ni2 Sb1 Ni2 92.72(3) 25_455 25 ?
Ni2 Sb1 Ni2 87.28(3) 9_545 25 ?
Ni2 Sb1 Ni2 118.444(18) 29_445 25 ?
Ni2 Sb1 Ni2 180.0 9_445 25 ?
Ni2 Sb1 Ni2 61.556(18) 13 25 ?
Ni2 Sb1 Ni1 120.778(9) 29_455 9_445 ?
Ni2 Sb1 Ni1 59.222(9) 13_545 9_445 ?
Ni2 Sb1 Ni1 59.222(9) 25_455 9_445 ?
Ni2 Sb1 Ni1 120.778(9) 9_545 9_445 ?
Ni2 Sb1 Ni1 59.222(9) 29_445 9_445 ?
Ni2 Sb1 Ni1 59.222(9) 9_445 9_445 ?
Ni2 Sb1 Ni1 120.778(9) 13 9_445 ?
Ni2 Sb1 Ni1 120.778(9) 25 9_445 ?
Ni2 Sb1 Ni1 59.222(9) 29_455 9 ?
Ni2 Sb1 Ni1 120.778(9) 13_545 9 ?
Ni2 Sb1 Ni1 120.778(9) 25_455 9 ?
Ni2 Sb1 Ni1 59.222(9) 9_545 9 ?
Ni2 Sb1 Ni1 120.778(9) 29_445 9 ?
Ni2 Sb1 Ni1 120.778(9) 9_445 9 ?
Ni2 Sb1 Ni1 59.222(9) 13 9 ?
Ni2 Sb1 Ni1 59.222(9) 25 9 ?
Ni1 Sb1 Ni1 180.0 9_445 9 ?
Ni2 Sb1 Ni1 120.778(9) 29_455 9_545 ?
Ni2 Sb1 Ni1 59.222(9) 13_545 9_545 ?
Ni2 Sb1 Ni1 120.778(9) 25_455 9_545 ?
Ni2 Sb1 Ni1 59.222(9) 9_545 9_545 ?
Ni2 Sb1 Ni1 59.222(9) 29_445 9_545 ?
Ni2 Sb1 Ni1 120.778(9) 9_445 9_545 ?
Ni2 Sb1 Ni1 120.778(9) 13 9_545 ?
Ni2 Sb1 Ni1 59.222(9) 25 9_545 ?
Ni1 Sb1 Ni1 90.0 9_445 9_545 ?
Ni1 Sb1 Ni1 90.0 9 9_545 ?
Ni2 Sb1 Ni1 59.222(9) 29_455 9_455 ?
Ni2 Sb1 Ni1 120.778(9) 13_545 9_455 ?
Ni2 Sb1 Ni1 59.222(9) 25_455 9_455 ?
Ni2 Sb1 Ni1 120.778(9) 9_545 9_455 ?
Ni2 Sb1 Ni1 120.778(9) 29_445 9_455 ?
Ni2 Sb1 Ni1 59.222(9) 9_445 9_455 ?
Ni2 Sb1 Ni1 59.222(9) 13 9_455 ?
Ni2 Sb1 Ni1 120.778(9) 25 9_455 ?
Ni1 Sb1 Ni1 90.0 9_445 9_455 ?
Ni1 Sb1 Ni1 90.0 9 9_455 ?
Ni1 Sb1 Ni1 180.0 9_545 9_455 ?
Ni2 Ni1 Ni2 180.00(3) 21 5 ?
Ni2 Ni1 Ni2 118.444(18) 21 17 ?
Ni2 Ni1 Ni2 61.556(18) 5 17 ?
Ni2 Ni1 Ni2 61.556(18) 21 . ?
Ni2 Ni1 Ni2 118.444(18) 5 . ?
Ni2 Ni1 Ni2 180.00(3) 17 . ?
Ni2 Ni1 Ni2 92.72(3) 21 21_455 ?
Ni2 Ni1 Ni2 87.28(3) 5 21_455 ?
Ni2 Ni1 Ni2 118.444(18) 17 21_455 ?
Ni2 Ni1 Ni2 61.556(18) . 21_455 ?
Ni2 Ni1 Ni2 87.28(3) 21 5_655 ?
Ni2 Ni1 Ni2 92.72(3) 5 5_655 ?
Ni2 Ni1 Ni2 61.556(18) 17 5_655 ?
Ni2 Ni1 Ni2 118.444(18) . 5_655 ?
Ni2 Ni1 Ni2 180.00(3) 21_455 5_655 ?
Ni2 Ni1 Ni2 61.556(18) 21 1_545 ?
Ni2 Ni1 Ni2 118.444(18) 5 1_545 ?
Ni2 Ni1 Ni2 87.28(3) 17 1_545 ?
Ni2 Ni1 Ni2 92.72(3) . 1_545 ?
Ni2 Ni1 Ni2 61.556(18) 21_455 1_545 ?
Ni2 Ni1 Ni2 118.444(18) 5_655 1_545 ?
Ni2 Ni1 Ni2 118.444(18) 21 17_565 ?
Ni2 Ni1 Ni2 61.556(18) 5 17_565 ?
Ni2 Ni1 Ni2 92.72(3) 17 17_565 ?
Ni2 Ni1 Ni2 87.28(3) . 17_565 ?
Ni2 Ni1 Ni2 118.444(18) 21_455 17_565 ?
Ni2 Ni1 Ni2 61.556(18) 5_655 17_565 ?
Ni2 Ni1 Ni2 180.00(3) 1_545 17_565 ?
Ni2 Ni1 Sb1 59.222(9) 21 9_554 ?
Ni2 Ni1 Sb1 120.778(9) 5 9_554 ?
Ni2 Ni1 Sb1 120.778(9) 17 9_554 ?
Ni2 Ni1 Sb1 59.222(9) . 9_554 ?
Ni2 Ni1 Sb1 120.778(9) 21_455 9_554 ?
Ni2 Ni1 Sb1 59.222(9) 5_655 9_554 ?
Ni2 Ni1 Sb1 120.778(9) 1_545 9_554 ?
Ni2 Ni1 Sb1 59.222(9) 17_565 9_554 ?
Ni2 Ni1 Sb1 120.778(9) 21 9_444 ?
Ni2 Ni1 Sb1 59.222(9) 5 9_444 ?
Ni2 Ni1 Sb1 59.222(9) 17 9_444 ?
Ni2 Ni1 Sb1 120.778(9) . 9_444 ?
Ni2 Ni1 Sb1 59.222(9) 21_455 9_444 ?
Ni2 Ni1 Sb1 120.778(9) 5_655 9_444 ?
Ni2 Ni1 Sb1 59.222(9) 1_545 9_444 ?
Ni2 Ni1 Sb1 120.778(9) 17_565 9_444 ?
Sb1 Ni1 Sb1 180.0 9_554 9_444 ?
Ni2 Ni1 Sb1 120.778(9) 21 9_454 ?
Ni2 Ni1 Sb1 59.222(9) 5 9_454 ?
Ni2 Ni1 Sb1 120.778(9) 17 9_454 ?
Ni2 Ni1 Sb1 59.222(9) . 9_454 ?
Ni2 Ni1 Sb1 59.222(9) 21_455 9_454 ?
Ni2 Ni1 Sb1 120.778(9) 5_655 9_454 ?
Ni2 Ni1 Sb1 120.778(9) 1_545 9_454 ?
Ni2 Ni1 Sb1 59.222(9) 17_565 9_454 ?
Sb1 Ni1 Sb1 90.0 9_554 9_454 ?
Sb1 Ni1 Sb1 90.0 9_444 9_454 ?
Ni2 Ni1 Sb1 59.222(9) 21 9_544 ?
Ni2 Ni1 Sb1 120.778(9) 5 9_544 ?
Ni2 Ni1 Sb1 59.222(9) 17 9_544 ?
Ni2 Ni1 Sb1 120.778(9) . 9_544 ?
Ni2 Ni1 Sb1 120.778(9) 21_455 9_544 ?
Ni2 Ni1 Sb1 59.222(9) 5_655 9_544 ?
Ni2 Ni1 Sb1 59.222(9) 1_545 9_544 ?
Ni2 Ni1 Sb1 120.778(9) 17_565 9_544 ?
Sb1 Ni1 Sb1 90.0 9_554 9_544 ?
Sb1 Ni1 Sb1 90.0 9_444 9_544 ?
Sb1 Ni1 Sb1 180.0 9_454 9_544 ?
Te1 Ni2 Te1 96.51(4) 1_565 . ?
Te1 Ni2 Sb1 117.357(10) 1_565 9_454 ?
Te1 Ni2 Sb1 117.357(10) . 9_454 ?
Te1 Ni2 Ni1 178.11(3) 1_565 . ?
Te1 Ni2 Ni1 85.389(18) . . ?
Sb1 Ni2 Ni1 61.556(18) 9_454 . ?
Te1 Ni2 Ni1 85.389(18) 1_565 1_565 ?
Te1 Ni2 Ni1 178.11(3) . 1_565 ?
Sb1 Ni2 Ni1 61.556(18) 9_454 1_565 ?
Ni1 Ni2 Ni1 92.72(3) . 1_565 ?
Te1 Ni2 Sb1 117.357(10) 1_565 9_554 ?
Te1 Ni2 Sb1 117.357(10) . 9_554 ?
Sb1 Ni2 Sb1 92.72(3) 9_454 9_554 ?
Ni1 Ni2 Sb1 61.556(18) . 9_554 ?
Ni1 Ni2 Sb1 61.556(18) 1_565 9_554 ?
Te1 Ni2 Ni3 62.19(3) 1_565 25 ?
Te1 Ni2 Ni3 62.19(3) . 25 ?
Sb1 Ni2 Ni3 179.16(6) 9_454 25 ?
Ni1 Ni2 Ni3 118.92(4) . 25 ?
Ni1 Ni2 Ni3 118.92(4) 1_565 25 ?
Sb1 Ni2 Ni3 88.12(6) 9_554 25 ?
Te1 Ni2 Ni3 62.19(3) 1_565 25_455 ?
Te1 Ni2 Ni3 62.19(3) . 25_455 ?
Sb1 Ni2 Ni3 88.12(6) 9_454 25_455 ?
Ni1 Ni2 Ni3 118.92(4) . 25_455 ?
Ni1 Ni2 Ni3 118.92(4) 1_565 25_455 ?
Sb1 Ni2 Ni3 179.16(6) 9_554 25_455 ?
Ni3 Ni2 Ni3 91.04(12) 25 25_455 ?
Te1 Ni2 Ni2 121.841(10) 1_565 21_455 ?
Te1 Ni2 Ni2 58.159(10) . 21_455 ?
Sb1 Ni2 Ni2 59.222(9) 9_454 21_455 ?
Ni1 Ni2 Ni2 59.222(9) . 21_455 ?
Ni1 Ni2 Ni2 120.778(9) 1_565 21_455 ?
Sb1 Ni2 Ni2 120.778(9) 9_554 21_455 ?
Ni3 Ni2 Ni2 120.30(3) 25 21_455 ?
Ni3 Ni2 Ni2 59.70(3) 25_455 21_455 ?
Te1 Ni2 Ni2 58.159(10) 1_565 21_565 ?
Te1 Ni2 Ni2 121.841(10) . 21_565 ?
Sb1 Ni2 Ni2 120.778(9) 9_454 21_565 ?
Ni1 Ni2 Ni2 120.778(9) . 21_565 ?
Ni1 Ni2 Ni2 59.222(9) 1_565 21_565 ?
Sb1 Ni2 Ni2 59.222(9) 9_554 21_565 ?
Ni3 Ni2 Ni2 59.70(3) 25 21_565 ?
Ni3 Ni2 Ni2 120.30(3) 25_455 21_565 ?
Ni2 Ni2 Ni2 180.0 21_455 21_565 ?
Te1 Ni2 Ni2 58.159(10) 1_565 21_465 ?
Te1 Ni2 Ni2 121.841(10) . 21_465 ?
Sb1 Ni2 Ni2 59.222(9) 9_454 21_465 ?
Ni1 Ni2 Ni2 120.778(9) . 21_465 ?
Ni1 Ni2 Ni2 59.222(9) 1_565 21_465 ?
Sb1 Ni2 Ni2 120.778(9) 9_554 21_465 ?
Ni3 Ni2 Ni2 120.30(3) 25 21_465 ?
Ni3 Ni2 Ni2 59.70(3) 25_455 21_465 ?
Ni2 Ni2 Ni2 90.0 21_455 21_465 ?
Ni2 Ni2 Ni2 90.0 21_565 21_465 ?
Te1 Ni2 Ni2 121.841(10) 1_565 21 ?
Te1 Ni2 Ni2 58.159(10) . 21 ?
Sb1 Ni2 Ni2 120.778(9) 9_454 21 ?
Ni1 Ni2 Ni2 59.222(9) . 21 ?
Ni1 Ni2 Ni2 120.778(9) 1_565 21 ?
Sb1 Ni2 Ni2 59.222(9) 9_554 21 ?
Ni3 Ni2 Ni2 59.70(3) 25 21 ?
Ni3 Ni2 Ni2 120.30(3) 25_455 21 ?
Ni2 Ni2 Ni2 90.0 21_455 21 ?
Ni2 Ni2 Ni2 90.0 21_565 21 ?
Ni2 Ni2 Ni2 180.0 21_465 21 ?
Te1 Ni3 Ni2 134.48(6) . 13 ?
Te1 Ni3 Ni2 134.48(6) . 25 ?
Ni2 Ni3 Ni2 60.60(7) 13 25 ?
Te1 Ni3 Ni2 134.48(6) . 13_545 ?
Ni2 Ni3 Ni2 91.04(12) 13 13_545 ?
Ni2 Ni3 Ni2 60.60(7) 25 13_545 ?
Te1 Ni3 Ni2 134.48(6) . 25_455 ?
Ni2 Ni3 Ni2 60.60(7) 13 25_455 ?
Ni2 Ni3 Ni2 91.04(12) 25 25_455 ?
Ni2 Ni3 Ni2 60.60(7) 13_545 25_455 ?
Te1 Ni3 Te1 93.62(9) . 25 ?
Ni2 Ni3 Te1 56.79(4) 13 25 ?
Ni2 Ni3 Te1 56.79(4) 25 25 ?
Ni2 Ni3 Te1 117.34(11) 13_545 25 ?
Ni2 Ni3 Te1 117.34(11) 25_455 25 ?
Te1 Ni3 Te1 93.62(9) . 25_445 ?
Ni2 Ni3 Te1 117.34(11) 13 25_445 ?
Ni2 Ni3 Te1 117.34(11) 25 25_445 ?
Ni2 Ni3 Te1 56.79(4) 13_545 25_445 ?
Ni2 Ni3 Te1 56.79(4) 25_455 25_445 ?
Te1 Ni3 Te1 172.76(17) 25 25_445 ?
Te1 Ni3 Te1 93.62(9) . 25_545 ?
Ni2 Ni3 Te1 117.34(11) 13 25_545 ?
Ni2 Ni3 Te1 56.79(4) 25 25_545 ?
Ni2 Ni3 Te1 56.79(4) 13_545 25_545 ?
Ni2 Ni3 Te1 117.34(11) 25_455 25_545 ?
Te1 Ni3 Te1 89.772(11) 25 25_545 ?
Te1 Ni3 Te1 89.772(11) 25_445 25_545 ?
Te1 Ni3 Te1 93.62(9) . 25_455 ?
Ni2 Ni3 Te1 56.79(4) 13 25_455 ?
Ni2 Ni3 Te1 117.34(11) 25 25_455 ?
Ni2 Ni3 Te1 117.34(11) 13_545 25_455 ?
Ni2 Ni3 Te1 56.79(4) 25_455 25_455 ?
Te1 Ni3 Te1 89.772(11) 25 25_455 ?
Te1 Ni3 Te1 89.772(11) 25_445 25_455 ?
Te1 Ni3 Te1 172.76(17) 25_545 25_455 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 Ni3 2.470(4) . ?
Te1 Ni2 2.5348(7) 21_455 ?
Te1 Ni2 2.5348(7) 1_545 ?
Te1 Ni2 2.5348(7) . ?
Te1 Ni2 2.5348(7) 21 ?
Te1 Ni3 2.6799(4) 25 ?
Te1 Ni3 2.6799(4) 25_445 ?
Te1 Ni3 2.6799(4) 25_545 ?
Te1 Ni3 2.6799(4) 25_455 ?
Sb1 Ni2 2.6133(7) 29_455 ?
Sb1 Ni2 2.6133(7) 13_545 ?
Sb1 Ni2 2.6133(7) 25_455 ?
Sb1 Ni2 2.6133(7) 9_545 ?
Sb1 Ni2 2.6133(7) 29_445 ?
Sb1 Ni2 2.6133(7) 9_445 ?
Sb1 Ni2 2.6133(7) 13 ?
Sb1 Ni2 2.6133(7) 25 ?
Sb1 Ni1 2.6746(4) 9_445 ?
Sb1 Ni1 2.6746(4) 9 ?
Sb1 Ni1 2.6746(4) 9_545 ?
Sb1 Ni1 2.6746(4) 9_455 ?
Ni1 Ni2 2.6133(7) 21 ?
Ni1 Ni2 2.6133(7) 5 ?
Ni1 Ni2 2.6133(7) 17 ?
Ni1 Ni2 2.6133(7) . ?
Ni1 Ni2 2.6133(7) 21_455 ?
Ni1 Ni2 2.6133(7) 5_655 ?
Ni1 Ni2 2.6133(7) 1_545 ?
Ni1 Ni2 2.6133(7) 17_565 ?
Ni1 Sb1 2.6746(4) 9_554 ?
Ni1 Sb1 2.6746(4) 9_444 ?
Ni1 Sb1 2.6746(4) 9_454 ?
Ni1 Sb1 2.6746(4) 9_544 ?
Ni2 Te1 2.5348(7) 1_565 ?
Ni2 Sb1 2.6133(7) 9_454 ?
Ni2 Ni1 2.6133(7) 1_565 ?
Ni2 Sb1 2.6133(7) 9_554 ?
Ni2 Ni3 2.651(3) 25 ?
Ni2 Ni3 2.651(3) 25_455 ?
Ni2 Ni2 2.6746(4) 21_455 ?
Ni2 Ni2 2.6746(4) 21_565 ?
Ni2 Ni2 2.6746(4) 21_465 ?
Ni2 Ni2 2.6746(4) 21 ?
Ni3 Ni2 2.651(3) 13 ?
Ni3 Ni2 2.651(3) 25 ?
Ni3 Ni2 2.651(3) 13_545 ?
Ni3 Ni2 2.651(3) 25_455 ?
Ni3 Te1 2.6799(4) 25 ?
Ni3 Te1 2.6799(4) 25_445 ?
Ni3 Te1 2.6799(4) 25_545 ?
Ni3 Te1 2.6799(4) 25_455 ?
|
1004007.cif | #------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004007.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004007
loop_
_publ_author_name
'Song Jin'
'Ran Zhou'
'Ellen M. Scheuer'
'Jennifer Adamchuk'
'Lori L. Rayburn'
'Francis J. DiSalvo'
_publ_contact_author
;
Prof. Francis J. DiSalvo
Department of Chemistry and Chemical Biology
Cornell University
Ithaca, NY 14853
;
_publ_contact_author_email fjd3@cornell.edu
_publ_contact_author_fax 607-255-4137
_publ_contact_author_phone 607-255-7238
_publ_section_title
;
Synthesis, Characterization, and Ligand Exchange Studies of W6S8L6 Cluster
Compounds
;
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2666
_journal_page_last 2674
_journal_paper_doi 10.1021/ic001314q
_journal_volume 40
_journal_year 2001
_chemical_compound_source ?
_chemical_formula_analytical ?
_chemical_formula_moiety 'W6 S8 (C4H11N)6 (C4H11N)'
_chemical_formula_structural ?
_chemical_formula_sum 'C32 H88 N8 S8 W6'
_chemical_formula_weight 1944.68
_chemical_melting_point ?
_chemical_name_common 'Tungsten Sulfide cluster'
_chemical_name_systematic
;
octakis(\mu~3~-sulfido)-hexakis(tert-butylamine)-hexa-tungsten
tert-butylamine solvate
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL
_cell_angle_alpha 90.00
_cell_angle_beta 99.7030(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 23.1036(4)
_cell_length_b 20.8216(3)
_cell_length_c 11.497
_cell_measurement_reflns_used ?
_cell_measurement_temperature 173(2)
_cell_measurement_theta_max ?
_cell_measurement_theta_min ?
_cell_volume 5451.46(12)
_computing_cell_refinement 'Bruker SAINT Plus'
_computing_data_collection 'BRUKER SMART'
_computing_data_reduction SHELXTL
_computing_molecular_graphics SHELXTL
_computing_publication_material SHELXTL
_computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature 173(2)
_diffrn_measurement_device ?
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0495
_diffrn_reflns_av_sigmaI/netI 0.0591
_diffrn_reflns_limit_h_max 27
_diffrn_reflns_limit_h_min -29
_diffrn_reflns_limit_k_max 26
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 15950
_diffrn_reflns_theta_max 28.19
_diffrn_reflns_theta_min 1.33
_diffrn_standards_decay_% ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number ?
_exptl_absorpt_coefficient_mu 12.946
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_type ?
_exptl_crystal_colour BROWN-RED
_exptl_crystal_density_diffrn 2.369
_exptl_crystal_density_meas ?
_exptl_crystal_density_method .
_exptl_crystal_description BLOCK
_exptl_crystal_F_000 3632
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.1
_refine_diff_density_max 1.354
_refine_diff_density_min -3.972
_refine_diff_density_rms 0.542
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_all 1.061
_refine_ls_goodness_of_fit_obs 0.969
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 248
_refine_ls_number_reflns 5964
_refine_ls_number_restraints 2
_refine_ls_restrained_S_all 1.061
_refine_ls_restrained_S_obs 0.969
_refine_ls_R_factor_all 0.0465
_refine_ls_R_factor_obs 0.0325
_refine_ls_shift/esd_max -1.915
_refine_ls_shift/esd_mean 0.039
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_all 0.0905
_refine_ls_wR_factor_obs 0.0747
_reflns_number_observed 4914
_reflns_number_total 5964
_reflns_observed_criterion >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.
Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.
Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas
The following automatic conversions were performed:
data name '_publ_contact_email' replaced with
'_publ_contact_author_email' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.
Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas
;
_cod_original_sg_symbol_H-M C2/c
_cod_database_code 1004007
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.00766(15) 0.0094(2) 0.0116(2) 0.00001(11) 0.00384(12) -0.00098(11)
W2 0.00700(15) 0.0094(2) 0.0115(2) 0.00034(11) 0.00390(12) -0.00250(11)
W3 0.00729(15) 0.01067(15) 0.0105(2) 0.00099(12) 0.00258(11) -0.00159(11)
S1 0.0127(9) 0.0122(9) 0.0176(10) 0.0019(8) 0.0036(8) -0.0006(7)
S2 0.0118(9) 0.0123(9) 0.0148(10) -0.0012(8) 0.0029(7) -0.0035(7)
S3 0.0148(9) 0.0152(9) 0.0118(10) 0.0006(7) 0.0048(7) -0.0018(7)
S4 0.0070(9) 0.0159(9) 0.0177(10) 0.0001(8) 0.0041(7) -0.0014(7)
N1 0.021(4) 0.019(4) 0.018(4) -0.008(3) 0.007(3) 0.000(3)
N2 0.012(3) 0.016(3) 0.018(4) 0.000(3) 0.011(3) -0.007(3)
N3 0.021(4) 0.025(4) 0.015(4) 0.009(3) 0.003(3) -0.006(3)
C1 0.020(4) 0.028(5) 0.019(5) 0.000(4) 0.008(4) 0.007(4)
C2 0.026(5) 0.045(6) 0.051(7) -0.022(5) 0.025(5) -0.009(4)
C3 0.035(6) 0.030(6) 0.047(7) -0.014(5) 0.013(5) 0.007(4)
C4 0.047(7) 0.055(7) 0.047(7) 0.017(6) 0.022(6) 0.028(5)
C5 0.010(4) 0.019(4) 0.023(5) 0.001(3) 0.008(3) -0.003(3)
C6 0.021(4) 0.022(5) 0.032(5) 0.003(4) 0.001(4) -0.011(4)
C7 0.026(5) 0.022(5) 0.031(5) 0.006(4) 0.011(4) -0.012(4)
C8 0.022(5) 0.027(5) 0.036(6) 0.002(4) 0.016(4) -0.002(4)
C9 0.011(4) 0.025(5) 0.021(5) 0.002(4) 0.000(3) 0.007(3)
C10 0.013(4) 0.045(6) 0.025(5) -0.007(4) 0.004(4) -0.011(4)
C11 0.050(6) 0.029(6) 0.039(6) 0.001(5) -0.002(5) 0.020(5)
C12 0.027(5) 0.045(6) 0.019(5) 0.007(4) -0.004(4) -0.002(4)
N1S 0.030(5) 0.023(4) 0.032(5) -0.006(4) 0.011(4) -0.002(3)
C1S 0.033(5) 0.019(4) 0.015(4) 0.005(3) 0.005(4) -0.001(4)
C2S 0.034(5) 0.033(6) 0.034(6) -0.011(5) 0.006(4) -0.008(4)
C3S 0.038(6) 0.045(7) 0.032(6) -0.006(5) 0.004(5) 0.021(5)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
W1 W 0.292491(12) 0.185523(14) 0.93661(3) 0.00931(9) Uani 1 d . .
W2 W 0.196316(12) 0.187726(14) 1.03591(3) 0.00904(9) Uani 1 d . .
W3 W 0.296207(12) 0.237499(14) 1.14942(3) 0.00937(9) Uani 1 d . .
S1 S 0.28309(8) 0.12126(9) 1.1128(2) 0.0140(4) Uani 1 d . .
S2 S 0.19639(8) 0.14488(9) 0.8363(2) 0.0129(4) Uani 1 d . .
S3 S 0.20317(8) 0.24043(9) 1.2294(2) 0.0136(4) Uani 1 d . .
S4 S 0.38082(8) 0.23539(9) 1.0475(2) 0.0133(4) Uani 1 d . .
N1 N 0.3347(3) 0.1055(3) 0.8395(6) 0.019(2) Uani 1 d . .
H1A H 0.3157(15) 0.0783(21) 0.8410(6) 0.023 Uiso 1 calc R .
H1B H 0.3301(5) 0.1158(8) 0.7790(46) 0.023 Uiso 1 calc R .
N2 N 0.1397(3) 0.1075(3) 1.0948(6) 0.0145(14) Uani 1 d . .
H2A H 0.1523(9) 0.0749(22) 1.0714(16) 0.017 Uiso 1 calc R .
H2B H 0.1484(6) 0.1065(3) 1.1654(46) 0.017 Uiso 1 calc R .
N3 N 0.3436(3) 0.2232(3) 1.3408(6) 0.020(2) Uani 1 d . .
H3A H 0.3340(8) 0.2501(20) 1.3731(26) 0.024 Uiso 1 calc R .
H3B H 0.3299(11) 0.1949(22) 1.3613(17) 0.024 Uiso 1 calc R .
C1 C 0.3953(3) 0.0773(4) 0.8595(7) 0.022(2) Uani 1 d . .
C2 C 0.4379(4) 0.1306(5) 0.8450(9) 0.039(3) Uani 1 d . .
H2B H 0.4293(4) 0.1473(5) 0.7642(9) 0.058 Uiso 1 calc R .
H2C H 0.4781(4) 0.1138(5) 0.8604(9) 0.058 Uiso 1 calc R .
H2D H 0.4340(4) 0.1652(5) 0.9009(9) 0.058 Uiso 1 calc R .
C3 C 0.3988(4) 0.0259(5) 0.7655(9) 0.037(2) Uani 1 d . .
H3B H 0.3902(4) 0.0454(5) 0.6869(9) 0.055 Uiso 1 calc R .
H3C H 0.3700(4) -0.0080(5) 0.7718(9) 0.055 Uiso 1 calc R .
H3D H 0.4383(4) 0.0073(5) 0.7776(9) 0.055 Uiso 1 calc R .
C4 C 0.4082(5) 0.0506(5) 0.9839(9) 0.048(3) Uani 1 d . .
H4A H 0.3802(5) 0.0162(5) 0.9922(9) 0.072 Uiso 1 calc R .
H4B H 0.4044(5) 0.0849(5) 1.0405(9) 0.072 Uiso 1 calc R .
H4C H 0.4482(5) 0.0335(5) 0.9993(9) 0.072 Uiso 1 calc R .
C5 C 0.0743(3) 0.0999(4) 1.0704(7) 0.017(2) Uani 1 d . .
C6 C 0.0552(4) 0.0982(4) 0.9366(8) 0.026(2) Uani 1 d . .
H6A H 0.0735(4) 0.0613(4) 0.9040(8) 0.038 Uiso 1 calc R .
H6B H 0.0674(4) 0.1379(4) 0.9021(8) 0.038 Uiso 1 calc R .
H6C H 0.0124(4) 0.0941(4) 0.9178(8) 0.038 Uiso 1 calc R .
C7 C 0.0570(4) 0.0372(4) 1.1258(8) 0.026(2) Uani 1 d . .
H7A H 0.0695(4) 0.0389(4) 1.2115(8) 0.038 Uiso 1 calc R .
H7B H 0.0762(4) 0.0009(4) 1.0935(8) 0.038 Uiso 1 calc R .
H7C H 0.0143(4) 0.0317(4) 1.1076(8) 0.038 Uiso 1 calc R .
C8 C 0.0469(4) 0.1567(4) 1.1258(8) 0.027(2) Uani 1 d . .
H8A H 0.0600(4) 0.1564(4) 1.2114(8) 0.041 Uiso 1 calc R .
H8B H 0.0040(4) 0.1531(4) 1.1086(8) 0.041 Uiso 1 calc R .
H8C H 0.0590(4) 0.1969(4) 1.0927(8) 0.041 Uiso 1 calc R .
C9 C 0.4076(3) 0.2160(4) 1.3897(7) 0.019(2) Uani 1 d . .
C10 C 0.4407(4) 0.2725(5) 1.3531(8) 0.028(2) Uani 1 d . .
H10A H 0.4352(4) 0.2746(5) 1.2667(8) 0.042 Uiso 1 calc R .
H10B H 0.4826(4) 0.2677(5) 1.3849(8) 0.042 Uiso 1 calc R .
H10C H 0.4259(4) 0.3121(5) 1.3837(8) 0.042 Uiso 1 calc R .
C11 C 0.4286(4) 0.1539(5) 1.3394(9) 0.040(3) Uani 1 d . .
H11A H 0.4067(4) 0.1175(5) 1.3639(9) 0.061 Uiso 1 calc R .
H11B H 0.4706(4) 0.1481(5) 1.3690(9) 0.061 Uiso 1 calc R .
H11C H 0.4221(4) 0.1564(5) 1.2531(9) 0.061 Uiso 1 calc R .
C12 C 0.4154(4) 0.2117(5) 1.5245(8) 0.031(2) Uani 1 d . .
H12A H 0.3934(4) 0.1747(5) 1.5468(8) 0.046 Uiso 1 calc R .
H12B H 0.4006(4) 0.2511(5) 1.5558(8) 0.046 Uiso 1 calc R .
H12C H 0.4571(4) 0.2064(5) 1.5571(8) 0.046 Uiso 1 calc R .
N1S N 0.2051(3) -0.0259(4) 1.0874(8) 0.028(2) Uani 1 d D .
H1SA H 0.2331(33) -0.0066(44) 1.1027(87) 0.033 Uiso 1 d D .
H1SB H 0.1889(38) -0.0412(45) 1.1463(72) 0.033 Uiso 1 d D .
C1S C 0.2079(4) -0.0726(4) 0.9920(7) 0.022(2) Uani 1 d . .
C2S C 0.1477(4) -0.1021(4) 0.9568(9) 0.034(2) Uani 1 d . .
H2SA H 0.1364(4) -0.1242(4) 1.0248(9) 0.051 Uiso 1 calc R .
H2SB H 0.1485(4) -0.1330(4) 0.8928(9) 0.051 Uiso 1 calc R .
H2SC H 0.1191(4) -0.0683(4) 0.9298(9) 0.051 Uiso 1 calc R .
C3S C 0.2526(4) -0.1254(5) 1.0320(9) 0.039(3) Uani 1 d . .
H3SA H 0.2917(4) -0.1063(5) 1.0546(9) 0.058 Uiso 1 calc R .
H3SB H 0.2533(4) -0.1559(5) 0.9672(9) 0.058 Uiso 1 calc R .
H3SC H 0.2417(4) -0.1480(5) 1.0998(9) 0.058 Uiso 1 calc R .
C4S C 0.2274(4) -0.0375(5) 0.8903(9) 0.043(3) Uiso 1 d . .
H4SA H 0.2664(4) -0.0189(5) 0.9163(9) 0.064 Uiso 1 calc R .
H4SB H 0.1994(4) -0.0031(5) 0.8631(9) 0.064 Uiso 1 calc R .
H4SC H 0.2290(4) -0.0676(5) 0.8254(9) 0.064 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 W1 S4 100.1(2) . . ?
N1 W1 S1 96.2(2) . . ?
S4 W1 S1 89.06(6) . . ?
N1 W1 S3 90.1(2) . 7_557 ?
S4 W1 S3 89.94(6) . 7_557 ?
S1 W1 S3 173.71(6) . 7_557 ?
N1 W1 S2 86.9(2) . . ?
S4 W1 S2 172.99(6) . . ?
S1 W1 S2 90.06(6) . . ?
S3 W1 S2 90.18(6) 7_557 . ?
N1 W1 W3 128.1(2) . 7_557 ?
S4 W1 W3 117.45(5) . 7_557 ?
S1 W1 W3 117.61(4) . 7_557 ?
S3 W1 W3 57.65(4) 7_557 7_557 ?
S2 W1 W3 57.14(4) . 7_557 ?
N1 W1 W3 141.8(2) . . ?
S4 W1 W3 56.92(5) . . ?
S1 W1 W3 57.32(5) . . ?
S3 W1 W3 117.22(5) 7_557 . ?
S2 W1 W3 117.07(5) . . ?
W3 W1 W3 90.016(13) 7_557 . ?
N1 W1 W2 132.0(2) . . ?
S4 W1 W2 116.86(5) . . ?
S1 W1 W2 57.48(4) . . ?
S3 W1 W2 117.78(5) 7_557 . ?
S2 W1 W2 57.16(5) . . ?
W3 W1 W2 60.175(11) 7_557 . ?
W3 W1 W2 59.963(11) . . ?
N1 W1 W2 137.0(2) . 7_557 ?
S4 W1 W2 57.49(4) . 7_557 ?
S1 W1 W2 117.38(5) . 7_557 ?
S3 W1 W2 57.15(5) 7_557 7_557 ?
S2 W1 W2 117.12(4) . 7_557 ?
W3 W1 W2 60.019(11) 7_557 7_557 ?
W3 W1 W2 60.088(11) . 7_557 ?
W2 W1 W2 90.196(12) . 7_557 ?
N2 W2 S3 90.6(2) . . ?
N2 W2 S2 95.8(2) . . ?
S3 W2 S2 173.56(6) . . ?
N2 W2 S4 100.2(2) . 7_557 ?
S3 W2 S4 89.67(6) . 7_557 ?
S2 W2 S4 89.24(6) . 7_557 ?
N2 W2 S1 87.4(2) . . ?
S3 W2 S1 90.10(6) . . ?
S2 W2 S1 90.14(6) . . ?
S4 W2 S1 172.37(6) 7_557 . ?
N2 W2 W3 129.0(2) . . ?
S3 W2 W3 57.66(4) . . ?
S2 W2 W3 117.46(4) . . ?
S4 W2 W3 116.60(5) 7_557 . ?
S1 W2 W3 57.26(4) . . ?
N2 W2 W1 132.3(2) . . ?
S3 W2 W1 117.62(5) . . ?
S2 W2 W1 57.50(4) . . ?
S4 W2 W1 116.41(4) 7_557 . ?
S1 W2 W1 57.26(5) . . ?
W3 W2 W1 60.005(11) . . ?
N2 W2 W1 137.3(2) . 7_557 ?
S3 W2 W1 57.41(4) . 7_557 ?
S2 W2 W1 116.99(4) . 7_557 ?
S4 W2 W1 56.82(4) 7_557 7_557 ?
S1 W2 W1 117.07(4) . 7_557 ?
W3 W2 W1 59.847(11) . 7_557 ?
W1 W2 W1 89.804(12) . 7_557 ?
N2 W2 W3 141.1(2) . 7_557 ?
S3 W2 W3 117.30(5) . 7_557 ?
S2 W2 W3 57.10(4) . 7_557 ?
S4 W2 W3 56.67(4) 7_557 7_557 ?
S1 W2 W3 117.01(5) . 7_557 ?
W3 W2 W3 89.820(12) . 7_557 ?
W1 W2 W3 59.793(11) . 7_557 ?
W1 W2 W3 59.921(11) 7_557 7_557 ?
N3 W3 S4 99.5(2) . . ?
N3 W3 S2 92.8(2) . 7_557 ?
S4 W3 S2 89.87(6) . 7_557 ?
N3 W3 S1 93.5(2) . . ?
S4 W3 S1 89.17(6) . . ?
S2 W3 S1 173.72(6) 7_557 . ?
N3 W3 S3 87.2(2) . . ?
S4 W3 S3 173.25(6) . . ?
S2 W3 S3 90.31(6) 7_557 . ?
S1 W3 S3 89.91(6) . . ?
N3 W3 W1 130.2(2) . 7_557 ?
S4 W3 W1 117.48(5) . 7_557 ?
S2 W3 W1 57.64(4) 7_557 7_557 ?
S1 W3 W1 117.60(5) . 7_557 ?
S3 W3 W1 57.35(4) . 7_557 ?
N3 W3 W2 130.6(2) . . ?
S4 W3 W2 117.09(5) . . ?
S2 W3 W2 117.73(4) 7_557 . ?
S1 W3 W2 57.51(4) . . ?
S3 W3 W2 57.11(5) . . ?
W1 W3 W2 60.133(11) 7_557 . ?
N3 W3 W1 139.5(2) . . ?
S4 W3 W1 57.08(5) . . ?
S2 W3 W1 117.22(5) 7_557 . ?
S1 W3 W1 57.34(5) . . ?
S3 W3 W1 117.10(5) . . ?
W1 W3 W1 89.984(13) 7_557 . ?
W2 W3 W1 60.032(11) . . ?
N3 W3 W2 138.9(2) . 7_557 ?
S4 W3 W2 57.50(5) . 7_557 ?
S2 W3 W2 57.25(5) 7_557 7_557 ?
S1 W3 W2 117.31(5) . 7_557 ?
S3 W3 W2 117.34(5) . 7_557 ?
W1 W3 W2 60.033(11) 7_557 7_557 ?
W2 W3 W2 90.180(12) . 7_557 ?
W1 W3 W2 59.992(11) . 7_557 ?
W3 S1 W1 65.35(5) . . ?
W3 S1 W2 65.22(5) . . ?
W1 S1 W2 65.26(5) . . ?
W3 S2 W2 65.65(5) 7_557 . ?
W3 S2 W1 65.22(4) 7_557 . ?
W2 S2 W1 65.34(5) . . ?
W2 S3 W1 65.44(5) . 7_557 ?
W2 S3 W3 65.23(5) . . ?
W1 S3 W3 65.00(5) 7_557 . ?
W3 S4 W1 65.99(4) . . ?
W3 S4 W2 65.84(5) . 7_557 ?
W1 S4 W2 65.70(5) . 7_557 ?
C1 N1 W1 131.8(5) . . ?
C5 N2 W2 129.0(5) . . ?
C9 N3 W3 130.6(5) . . ?
N1 C1 C4 108.5(7) . . ?
N1 C1 C2 107.8(7) . . ?
C4 C1 C2 110.3(8) . . ?
N1 C1 C3 108.8(7) . . ?
C4 C1 C3 112.5(8) . . ?
C2 C1 C3 108.8(7) . . ?
N2 C5 C6 107.6(6) . . ?
N2 C5 C8 108.4(6) . . ?
C6 C5 C8 111.6(7) . . ?
N2 C5 C7 109.7(6) . . ?
C6 C5 C7 110.2(7) . . ?
C8 C5 C7 109.3(7) . . ?
C10 C9 N3 109.5(7) . . ?
C10 C9 C12 110.5(7) . . ?
N3 C9 C12 109.0(7) . . ?
C10 C9 C11 110.3(8) . . ?
N3 C9 C11 107.4(7) . . ?
C12 C9 C11 110.0(8) . . ?
N1S C1S C2S 108.3(7) . . ?
N1S C1S C4S 108.2(7) . . ?
C2S C1S C4S 111.7(8) . . ?
N1S C1S C3S 111.3(7) . . ?
C2S C1S C3S 109.5(8) . . ?
C4S C1S C3S 107.8(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 N1 2.311(6) . ?
W1 S4 2.448(2) . ?
W1 S1 2.467(2) . ?
W1 S3 2.469(2) 7_557 ?
W1 S2 2.473(2) . ?
W1 W3 2.6577(4) 7_557 ?
W1 W3 2.6635(4) . ?
W1 W2 2.6642(4) . ?
W1 W2 2.6654(4) 7_557 ?
W2 N2 2.292(6) . ?
W2 S3 2.462(2) . ?
W2 S2 2.463(2) . ?
W2 S4 2.466(2) 7_557 ?
W2 S1 2.473(2) . ?
W2 W3 2.6623(4) . ?
W2 W1 2.6654(4) 7_557 ?
W2 W3 2.6680(4) 7_557 ?
W3 N3 2.305(6) . ?
W3 S4 2.443(2) . ?
W3 S2 2.459(2) 7_557 ?
W3 S1 2.467(2) . ?
W3 S3 2.477(2) . ?
W3 W1 2.6577(4) 7_557 ?
W3 W2 2.6680(4) 7_557 ?
S2 W3 2.459(2) 7_557 ?
S3 W1 2.469(2) 7_557 ?
S4 W2 2.466(2) 7_557 ?
N1 C1 1.500(10) . ?
N2 C5 1.499(9) . ?
N3 C9 1.498(9) . ?
C1 C4 1.516(12) . ?
C1 C2 1.510(12) . ?
C1 C3 1.533(12) . ?
C5 C6 1.528(12) . ?
C5 C8 1.529(11) . ?
C5 C7 1.535(11) . ?
C9 C10 1.502(12) . ?
C9 C12 1.533(12) . ?
C9 C11 1.529(12) . ?
N1S C1S 1.475(11) . ?
C1S C2S 1.512(12) . ?
C1S C4S 1.512(12) . ?
C1S C3S 1.526(12) . ?
|
1004008.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004008.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004008
loop_
_publ_author_name
'Bourdon, X.'
'Maisonneuve, V.'
'Cajipe, V. B.'
'Payen, C.'
'Fischer, J. E.'
_publ_section_title
;
Copper sublattice ordering in layered Cu M P~2~ Se~6~ (M = In, Cr)
;
_journal_issue 1-2
_journal_name_full 'Journal of Alloys and Compounds'
_journal_page_first 122
_journal_page_last 127
_journal_paper_doi 10.1016/S0925-8388(98)00899-8
_journal_volume 283
_journal_year 1999
_chemical_formula_structural 'Cu Cr (P2 Se6)'
_chemical_formula_sum 'Cr Cu P2 Se6'
_chemical_name_systematic
;
Copper(I) Chromium Hexaselenodiphosphate(IV)
;
_symmetry_Int_Tables_number 5
_symmetry_space_group_name_H-M 'C 1 2 1'
_cell_angle_alpha 90.
_cell_angle_beta 107.09(2)
_cell_angle_gamma 90.
_cell_formula_units_Z 2
_cell_length_a 6.221(1)
_cell_length_b 10.7702(5)
_cell_length_c 6.935(3)
_cell_volume 444.14
_refine_ls_R_factor_all 0.046
_cod_original_formula_sum 'Cr1 Cu1 P2 Se6'
_cod_database_code 1004008
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
Cu1 Cu1+ 4 c 0.015(3) 0.663(2) 0.053(3) 0.5 0 4.8(5)
Cr1 Cr3+ 2 a 0 0.330(3) 0 1. 0 0.3(3)
P1 P4+ 4 c 0.057(2) 0 0.168(1) 1. 0 1.3(2)
Se1 Se2- 4 c 0.747(4) 0.674(1) 0.253(2) 1. 0 1.60(5)
Se2 Se2- 4 c 0.260(3) 0.830(1) 0.249(2) 1. 0 1.60(5)
Se3 Se2- 4 c 0.757(2) 0.489(3) 0.747(1) 1. 0 1.60(5)
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3
Cu1+ 1
P4+ 4
Se2- -2
|
1004009.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004009.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004009
loop_
_publ_author_name
'Bourdon, X.'
'Maisonneuve, V.'
'Cajipe, V. B.'
'Payen, C.'
'Fischer, J. E.'
_publ_section_title
;
Copper sublattice ordering in layered Cu M P~2~ Se~6~ (M = In, Cr)
;
_journal_issue 1-2
_journal_name_full 'Journal of Alloys and Compounds'
_journal_page_first 122
_journal_page_last 127
_journal_paper_doi 10.1016/S0925-8388(98)00899-8
_journal_volume 283
_journal_year 1999
_chemical_formula_structural 'Cu In (P2 Se6)'
_chemical_formula_sum 'Cu In P2 Se6'
_chemical_name_systematic
;
Copper(I) Indium Hexaselenodiphosphate(IV)
;
_symmetry_Int_Tables_number 163
_symmetry_space_group_name_H-M 'P -3 1 c'
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_formula_units_Z 2
_cell_length_a 6.4024(1)
_cell_length_b 6.4024(1)
_cell_length_c 13.3580(4)
_cell_volume 474.2
_refine_ls_R_factor_all 0.118
_cod_original_formula_sum 'Cu1 In1 P2 Se6'
_cod_database_code 1004009
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
Cu1 Cu1+ 2 d 0.6667 0.3333 0.25 0.4 0 2.
Cu2 Cu1+ 4 f 0.6667 0.3333 0.338(2) 0.3 0 2.
In1 In3+ 2 a 0 0 0.25 1. 0 0.71(8)
P1 P4+ 4 f 0.3333 0.6667 0.1616(8) 1. 0 0.04(8)
Se1 Se2- 12 i 0.3324(7) 0.3359(7) 0.1189(2) 1. 0 1.11(8)
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1
In3+ 3
P4+ 4
Se2- -2
|
1004010.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004010.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004010
loop_
_publ_author_name
S.P.Thanh
J.Renaudin
V.Maisonneuve
_journal_name_full 'Solid State Sciences'
_journal_page_first 143
_journal_paper_doi 10.1016/S1293-2558(00)00125-4
_journal_volume 2
_journal_year 2000
_chemical_formula_moiety
;
(C6 H18 N2 2+)n,n(Al1 F5 2-)
;
_chemical_formula_sum 'C6 H18 Al F5 N2'
_chemical_name_systematic
;
catena-(1,6-Hexanediammonium (\m~2~-fluoro)-tetrafluoroaluminate)
;
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90
_cell_angle_beta 103.69(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.898(1)
_cell_length_b 5.514(1)
_cell_length_c 12.672(3)
_cell_volume 536.182
_diffrn_ambient_temperature ?
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.49
_exptl_crystal_description lamellar
_refine_ls_R_factor_gt 0.056
_refine_ls_wR_factor_gt 0.056
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C6 H18 Al1 F5 N2'
_cod_database_code 1004010
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al1 Al 0.3669(2) 0.2534(4) 0.0410(1)
F1 F 0.2428(3) 0.2743(6) -0.0967(2)
F2 F 0.5133(3) 0.2306(6) 0.1713(2)
F3 F 0.4920(6) 0.0001(7) -0.0066(3)
F4 F 0.2260(4) 0.0233(5) 0.0712(2)
F5 F 0.2417(4) 0.4790(5) 0.0874(2)
N1 N 0.0812(4) -0.271(1) -0.1048(2)
H1 H -0.0201(4) -0.300(6) -0.088(1)
H2 H 0.143(4) -0.167(3) -0.0572(4)
H3 H 0.140(4) -0.410(3) -0.1028(8)
C1 C 0.0491(6) -0.1667(9) -0.2148(3)
H4 H 0.1568(6) -0.1681(9) -0.2391(3)
H5 H 0.0123(6) 0.0006(9) -0.2126(3)
C2 C -0.0875(7) -0.305(1) -0.2943(4)
H6 H -0.1950(7) -0.302(1) -0.2699(4)
H7 H -0.0510(7) -0.472(1) -0.2954(4)
C3 C -0.1225(6) -0.204(1) -0.4086(4)
H8 H -0.0191(6) -0.226(1) -0.4363(4)
H9 H -0.1437(6) -0.031(1) -0.4059(4)
C4 C -0.2766(7) -0.320(1) -0.4874(4)
H10 H -0.2558(7) -0.493(1) -0.4896(4)
H11 H -0.3802(7) -0.297(1) -0.4599(4)
C5 C -0.3108(6) -0.221(1) -0.6015(3)
H12 H -0.2118(6) -0.257(1) -0.6319(3)
H13 H -0.3231(6) -0.046(1) -0.5993(3)
C6 C -0.4736(7) -0.3281(9) -0.6741(4)
H14 H -0.4651(7) -0.5036(9) -0.6715(3)
H15 H -0.5736(7) -0.2818(9) -0.6467(4)
N2 N -0.5014(4) -0.248(1) -0.7878(2)
H16 H -0.599(2) -0.314(4) -0.8271(5)
H17 H -0.412(2) -0.294(5) -0.8142(8)
H18 H -0.510(4) -0.087(1) -0.7909(4)
F3A* F 0.5080(6) 0.5001(7) 0.0066(3)
Al1A* Al 0.6331(2) -0.2466(4) -0.0410(1)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Al 1.35
F 0.64
N 0.68
|
1004011.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004011.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004011
loop_
_publ_author_name
'Laurie I. Hill'
'Song Jin'
'Ran Zhou'
'D. Venkataraman'
'Francis J. DiSalvo'
_publ_section_title
;
Synthesis and Characterization of Oxidized W6S8L6 Clusters
;
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2660
_journal_page_last 2665
_journal_paper_doi 10.1021/ic001099d
_journal_volume 40
_journal_year 2001
_chemical_compound_source ?
_chemical_formula_analytical ?
_chemical_formula_moiety ?
_chemical_formula_structural ?
_chemical_formula_sum 'C44 H90 F6 O2 P7 S8 W6'
_chemical_formula_weight 2341.53
_chemical_melting_point ?
_chemical_name_common ?
_chemical_name_systematic ?
_space_group_IT_number 148
_symmetry_cell_setting ?
_symmetry_space_group_name_Hall '-R 3'
_symmetry_space_group_name_H-M 'R -3 :H'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 120.00
_cell_formula_units_Z 3
_cell_length_a 13.91170(10)
_cell_length_b 13.91170(10)
_cell_length_c 32.4106(2)
_cell_measurement_reflns_used ?
_cell_measurement_temperature 163(2)
_cell_measurement_theta_max ?
_cell_measurement_theta_min ?
_cell_volume 5432.23(6)
_computing_cell_refinement 'Bruker SAINT'
_computing_data_collection 'BRUKER SMART'
_computing_data_reduction SHELXTL
_computing_molecular_graphics SHELXTL
_computing_publication_material SHELXTL
_computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature 163(2)
_diffrn_measurement_device 'Bruker SMART CCD'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0685
_diffrn_reflns_av_sigmaI/netI 0.0397
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_l_max 42
_diffrn_reflns_limit_l_min -42
_diffrn_reflns_number 11328
_diffrn_reflns_theta_max 28.09
_diffrn_reflns_theta_min 1.80
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number ?
_exptl_absorpt_coefficient_mu 9.922
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_type SADABS
_exptl_crystal_colour GREEN
_exptl_crystal_density_diffrn 2.147
_exptl_crystal_density_meas ?
_exptl_crystal_density_method .
_exptl_crystal_description BLOCK
_exptl_crystal_F_000 3303
_exptl_crystal_size_max 0.15
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.1
_refine_diff_density_max 1.665
_refine_diff_density_min -1.526
_refine_diff_density_rms 0.218
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_all 2.052
_refine_ls_goodness_of_fit_obs 2.105
_refine_ls_hydrogen_treatment noref
_refine_ls_matrix_type full
_refine_ls_number_parameters 104
_refine_ls_number_reflns 2723
_refine_ls_number_restraints 26
_refine_ls_restrained_S_all 2.057
_refine_ls_restrained_S_obs 2.110
_refine_ls_R_factor_all 0.0539
_refine_ls_R_factor_obs 0.0451
_refine_ls_shift/esd_max -0.034
_refine_ls_shift/esd_mean 0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0104P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_all 0.0774
_refine_ls_wR_factor_obs 0.0755
_reflns_number_observed 2467
_reflns_number_total 2723
_reflns_observed_criterion >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0104P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0104P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.
Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas
;
_cod_original_sg_symbol_H-M 'R -3'
_cod_database_code 1004011
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.0301(2) 0.01441(13) 0.01617(13) -0.00141(8) 0.00024(8) 0.00956(11)
S1 0.0250(8) 0.0250(8) 0.0155(10) 0.000 0.000 0.0125(4)
S2 0.0597(12) 0.0826(15) 0.0245(8) -0.0067(8) -0.0026(7) 0.0621(12)
P1 0.0624(14) 0.0208(9) 0.0339(9) -0.0104(7) 0.0162(9) 0.0019(9)
P2 0.0248(13) 0.0248(13) 0.031(2) 0.000 0.000 0.0124(6)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
W1 W 0.28989(2) 0.54026(2) 0.132895(6) 0.02091(10) Uani 1 d D .
S1 S 0.3333 0.6667 0.07405(6) 0.0219(5) Uani 1 d S .
S2 S 0.4846(2) 0.5877(2) 0.13580(5) 0.0438(5) Uani 1 d . .
P1 P 0.2390(2) 0.37547(15) 0.08644(5) 0.0474(6) Uani 1 d D .
P2 P 0.6667 0.3333 0.3333 0.0268(8) Uani 1 d S .
C1 C 0.3335(13) 0.4151(13) 0.0458(4) 0.044(4) Uiso 0.478(6) d PD 1
H1A H 0.3680(13) 0.3707(13) 0.0542(4) 0.052 Uiso 0.478(6) calc PR 1
H1B H 0.2796(13) 0.3688(13) 0.0243(4) 0.052 Uiso 0.478(6) calc PR 1
C2 C 0.4066(12) 0.4771(13) 0.0226(4) 0.041(4) Uiso 0.478(6) d PD 1
H2A H 0.4224(12) 0.4335(13) 0.0028(4) 0.061 Uiso 0.478(6) calc PR 1
H2B H 0.4738(12) 0.5251(13) 0.0385(4) 0.061 Uiso 0.478(6) calc PR 1
H2C H 0.3828(12) 0.5229(13) 0.0077(4) 0.061 Uiso 0.478(6) calc PR 1
C3 C 0.1005(10) 0.3415(11) 0.0531(3) 0.030(3) Uiso 0.478(6) d PD 1
H3A H 0.1054(10) 0.4125(11) 0.0451(3) 0.036 Uiso 0.478(6) calc PR 1
H3B H 0.0998(10) 0.3026(11) 0.0275(3) 0.036 Uiso 0.478(6) calc PR 1
C4 C -0.0105(12) 0.2697(12) 0.0762(4) 0.039(4) Uiso 0.478(6) d PD 1
H4A H -0.0725(12) 0.2571(12) 0.0583(4) 0.058 Uiso 0.478(6) calc PR 1
H4B H -0.0118(12) 0.3082(12) 0.1013(4) 0.058 Uiso 0.478(6) calc PR 1
H4C H -0.0174(12) 0.1982(12) 0.0836(4) 0.058 Uiso 0.478(6) calc PR 1
C5 C 0.1971(12) 0.2475(12) 0.1053(4) 0.039(3) Uiso 0.478(6) d PD 1
H5A H 0.1361(12) 0.2261(12) 0.1254(4) 0.046 Uiso 0.478(6) calc PR 1
H5B H 0.1702(12) 0.1923(12) 0.0827(4) 0.046 Uiso 0.478(6) calc PR 1
C6 C 0.2962(15) 0.2520(16) 0.1261(5) 0.061(5) Uiso 0.478(6) d PD 1
H6A H 0.2751(15) 0.1789(16) 0.1375(5) 0.092 Uiso 0.478(6) calc PR 1
H6B H 0.3220(15) 0.3069(16) 0.1484(5) 0.092 Uiso 0.478(6) calc PR 1
H6C H 0.3559(15) 0.2732(16) 0.1059(5) 0.092 Uiso 0.478(6) calc PR 1
C1' C 0.2803(11) 0.4025(10) 0.0339(3) 0.031(3) Uiso 0.522(6) d PD 2
H1'A H 0.2176(11) 0.3975(10) 0.0178(3) 0.037 Uiso 0.522(6) calc PR 2
H1'B H 0.3423(11) 0.4799(10) 0.0318(3) 0.037 Uiso 0.522(6) calc PR 2
C2' C 0.3178(14) 0.3251(13) 0.0131(5) 0.054(4) Uiso 0.522(6) d PD 2
H2'A H 0.3385(14) 0.3478(13) -0.0156(5) 0.081 Uiso 0.522(6) calc PR 2
H2'B H 0.2566(14) 0.2481(13) 0.0140(5) 0.081 Uiso 0.522(6) calc PR 2
H2'C H 0.3818(14) 0.3309(13) 0.0280(5) 0.081 Uiso 0.522(6) calc PR 2
C3' C 0.1071(10) 0.2632(11) 0.0900(3) 0.035(3) Uiso 0.522(6) d PD 2
H3'A H 0.0544(10) 0.2872(11) 0.0809(3) 0.042 Uiso 0.522(6) calc PR 2
H3'B H 0.1011(10) 0.2062(11) 0.0703(3) 0.042 Uiso 0.522(6) calc PR 2
C4' C 0.0694(13) 0.2089(13) 0.1315(4) 0.048(4) Uiso 0.522(6) d PD 2
H4'A H -0.0067(13) 0.1465(13) 0.1294(4) 0.072 Uiso 0.522(6) calc PR 2
H4'B H 0.0717(13) 0.2630(13) 0.1514(4) 0.072 Uiso 0.522(6) calc PR 2
H4'C H 0.1186(13) 0.1817(13) 0.1408(4) 0.072 Uiso 0.522(6) calc PR 2
C5' C 0.3293(12) 0.3017(11) 0.1040(4) 0.041(3) Uiso 0.522(6) d PD 2
H5'A H 0.4091(12) 0.3585(11) 0.1040(4) 0.049 Uiso 0.522(6) calc PR 2
H5'B H 0.3085(12) 0.2738(11) 0.1326(4) 0.049 Uiso 0.522(6) calc PR 2
C6' C 0.3119(13) 0.2052(12) 0.0761(4) 0.051(4) Uiso 0.522(6) d PD 2
H6'A H 0.3571(13) 0.1742(12) 0.0862(4) 0.076 Uiso 0.522(6) calc PR 2
H6'B H 0.3342(13) 0.2324(12) 0.0478(4) 0.076 Uiso 0.522(6) calc PR 2
H6'C H 0.2334(13) 0.1476(12) 0.0764(4) 0.076 Uiso 0.522(6) calc PR 2
F1 F 0.6667 0.3333 0.3825(2) 0.053(2) Uiso 1 d S .
F2 F 0.7872(15) 0.4432(16) 0.3339(5) 0.050(3) Uiso 0.33 d P .
F3 F 0.6087(22) 0.4076(20) 0.3391(4) 0.047(3) Uiso 0.33 d P .
C1S C 0.6625(44) 0.3876(32) 0.1108(8) 0.199(14) Uiso 0.67 d PD .
C2S C 0.6138(33) 0.3827(33) 0.0738(9) 0.203(15) Uiso 0.67 d PD .
O1S O 0.7016(40) 0.3955(29) 0.0474(10) 0.178(16) Uiso 0.33 d PD .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 W1 S2 172.18(5) 3_565 . ?
S2 W1 S2 89.81(4) 3_565 14_455 ?
S2 W1 S2 89.76(4) . 14_455 ?
S2 W1 S1 89.71(4) 3_565 . ?
S2 W1 S1 89.65(4) . . ?
S2 W1 S1 172.20(5) 14_455 . ?
S2 W1 P1 95.64(7) 3_565 . ?
S2 W1 P1 92.17(7) . . ?
S2 W1 P1 95.28(6) 14_455 . ?
S1 W1 P1 92.51(5) . . ?
S2 W1 W1 116.79(5) 3_565 2_665 ?
S2 W1 W1 56.76(5) . 2_665 ?
S2 W1 W1 116.68(5) 14_455 2_665 ?
S1 W1 W1 56.93(2) . 2_665 ?
P1 W1 W1 132.84(4) . 2_665 ?
S2 W1 W1 56.84(5) 3_565 3_565 ?
S2 W1 W1 116.71(5) . 3_565 ?
S2 W1 W1 116.73(4) 14_455 3_565 ?
S1 W1 W1 56.93(2) . 3_565 ?
P1 W1 W1 135.31(6) . 3_565 ?
W1 W1 W1 60.0 2_665 3_565 ?
S2 W1 W1 116.82(4) 3_565 15 ?
S2 W1 W1 56.87(4) . 15 ?
S2 W1 W1 56.72(5) 14_455 15 ?
S1 W1 W1 116.89(3) . 15 ?
P1 W1 W1 134.61(6) . 15 ?
W1 W1 W1 60.007(5) 2_665 15 ?
W1 W1 W1 90.0 3_565 15 ?
S2 W1 W1 56.89(4) 3_565 14_455 ?
S2 W1 W1 116.80(4) . 14_455 ?
S2 W1 W1 56.78(4) 14_455 14_455 ?
S1 W1 W1 116.89(3) . 14_455 ?
P1 W1 W1 137.15(4) . 14_455 ?
W1 W1 W1 90.0 2_665 14_455 ?
W1 W1 W1 60.006(5) 3_565 14_455 ?
W1 W1 W1 59.985(10) 15 14_455 ?
W1 S1 W1 66.14(5) 3_565 2_665 ?
W1 S1 W1 66.14(5) 3_565 . ?
W1 S1 W1 66.14(5) 2_665 . ?
W1 S2 W1 66.40(4) 2_665 . ?
W1 S2 W1 66.38(4) 2_665 15 ?
W1 S2 W1 66.35(4) . 15 ?
C5 P1 C1 114.5(7) . . ?
C3' P1 C1' 110.1(6) . . ?
C5 P1 C3 99.2(6) . . ?
C1 P1 C3 98.6(6) . . ?
C3' P1 C5' 99.7(6) . . ?
C1' P1 C5' 99.0(5) . . ?
C5 P1 W1 122.2(5) . . ?
C3' P1 W1 118.1(4) . . ?
C1 P1 W1 109.7(5) . . ?
C1' P1 W1 117.7(4) . . ?
C3 P1 W1 109.2(4) . . ?
C5' P1 W1 108.8(4) . . ?
F1 P2 F1 180.0 16_655 . ?
F1 P2 F2 90.7(5) 16_655 3_665 ?
F1 P2 F2 89.3(5) . 3_665 ?
F1 P2 F2 89.3(5) 16_655 17 ?
F1 P2 F2 90.7(5) . 17 ?
F2 P2 F2 60.01(3) 3_665 17 ?
F1 P2 F2 90.7(5) 16_655 . ?
F1 P2 F2 89.3(5) . . ?
F2 P2 F2 119.99(2) 3_665 . ?
F2 P2 F2 60.02(3) 17 . ?
F1 P2 F2 89.3(5) 16_655 16_655 ?
F1 P2 F2 90.7(5) . 16_655 ?
F2 P2 F2 60.01(2) 3_665 16_655 ?
F2 P2 F2 119.98(3) 17 16_655 ?
F2 P2 F2 179.996(2) . 16_655 ?
F1 P2 F2 89.3(5) 16_655 18_545 ?
F1 P2 F2 90.7(5) . 18_545 ?
F2 P2 F2 179.997(7) 3_665 18_545 ?
F2 P2 F2 119.99(2) 17 18_545 ?
F2 P2 F2 60.01(2) . 18_545 ?
F2 P2 F2 119.99(2) 16_655 18_545 ?
F1 P2 F2 90.7(5) 16_655 2_655 ?
F1 P2 F2 89.3(5) . 2_655 ?
F2 P2 F2 119.99(2) 3_665 2_655 ?
F2 P2 F2 179.997(8) 17 2_655 ?
F2 P2 F2 119.99(3) . 2_655 ?
F2 P2 F2 60.02(3) 16_655 2_655 ?
F2 P2 F2 60.02(3) 18_545 2_655 ?
F1 P2 F3 96.7(4) 16_655 3_665 ?
F1 P2 F3 83.3(4) . 3_665 ?
F2 P2 F3 90.4(6) 3_665 3_665 ?
F2 P2 F3 31.3(5) 17 3_665 ?
F2 P2 F3 30.1(5) . 3_665 ?
F2 P2 F3 149.9(5) 16_655 3_665 ?
F2 P2 F3 89.6(6) 18_545 3_665 ?
F2 P2 F3 148.7(5) 2_655 3_665 ?
F1 P2 F3 96.7(4) 16_655 2_655 ?
F1 P2 F3 83.3(4) . 2_655 ?
F2 P2 F3 30.1(5) 3_665 2_655 ?
F2 P2 F3 89.6(6) 17 2_655 ?
F2 P2 F3 148.7(5) . 2_655 ?
F2 P2 F3 31.3(5) 16_655 2_655 ?
F2 P2 F3 149.9(5) 18_545 2_655 ?
F2 P2 F3 90.4(6) 2_655 2_655 ?
F3 P2 F3 118.7(2) 3_665 2_655 ?
F1 P2 F3 83.3(4) 16_655 16_655 ?
F1 P2 F3 96.7(4) . 16_655 ?
F2 P2 F3 31.3(5) 3_665 16_655 ?
F2 P2 F3 30.1(5) 17 16_655 ?
F2 P2 F3 89.6(6) . 16_655 ?
F2 P2 F3 90.4(6) 16_655 16_655 ?
F2 P2 F3 148.7(5) 18_545 16_655 ?
F2 P2 F3 149.9(5) 2_655 16_655 ?
F3 P2 F3 61.3(2) 3_665 16_655 ?
F3 P2 F3 61.3(2) 2_655 16_655 ?
F1 P2 F3 83.3(4) 16_655 17 ?
F1 P2 F3 96.7(4) . 17 ?
F2 P2 F3 149.9(5) 3_665 17 ?
F2 P2 F3 90.4(6) 17 17 ?
F2 P2 F3 31.3(5) . 17 ?
F2 P2 F3 148.7(5) 16_655 17 ?
F2 P2 F3 30.1(5) 18_545 17 ?
F2 P2 F3 89.6(6) 2_655 17 ?
F3 P2 F3 61.3(2) 3_665 17 ?
F3 P2 F3 179.996(5) 2_655 17 ?
F3 P2 F3 118.7(2) 16_655 17 ?
C2 C1 P1 157.8(14) . . ?
C4 C3 P1 114.4(8) . . ?
C6 C5 P1 107.0(11) . . ?
C2' C1' P1 116.9(9) . . ?
C4' C3' P1 117.6(9) . . ?
C6' C5' P1 113.8(9) . . ?
F3 F2 F3 149.3(32) 3_665 17 ?
F3 F2 P2 75.0(16) 3_665 . ?
F3 F2 P2 74.4(16) 17 . ?
F3 F2 F2 133.7(16) 3_665 18_545 ?
F3 F2 F2 18.7(13) 17 18_545 ?
P2 F2 F2 59.992(14) . 18_545 ?
F3 F2 F2 19.4(14) 3_665 17 ?
F3 F2 F2 132.0(16) 17 17 ?
P2 F2 F2 59.99(2) . 17 ?
F2 F2 F2 119.94(10) 18_545 17 ?
F2 F3 F2 141.9(27) 2_655 18_545 ?
F2 F3 P2 74.9(16) 2_655 . ?
F2 F3 P2 74.3(16) 18_545 . ?
F2 F3 F3 15.7(16) 2_655 18_545 ?
F2 F3 F3 128.3(16) 18_545 18_545 ?
P2 F3 F3 59.33(9) . 18_545 ?
F2 F3 F3 129.7(17) 2_655 17 ?
F2 F3 F3 15.0(16) 18_545 17 ?
P2 F3 F3 59.33(8) . 17 ?
F3 F3 F3 114.9(6) 18_545 17 ?
C1S C1S C1S 60.000(6) 2_655 3_665 ?
C1S C1S C2S 89.2(37) 2_655 . ?
C1S C1S C2S 113.8(20) 3_665 . ?
C1S C1S C2S 86.6(25) 2_655 3_665 ?
C1S C1S C2S 45.4(21) 3_665 3_665 ?
C2S C1S C2S 79.3(27) . 3_665 ?
O1S C2S C1S 117.2(37) 2_655 . ?
O1S C2S O1S 56.4(32) 2_655 . ?
C1S C2S O1S 98.5(32) . . ?
O1S C2S C1S 79.3(25) 2_655 2_655 ?
C1S C2S C1S 45.3(24) . 2_655 ?
O1S C2S C1S 98.4(31) . 2_655 ?
O1S O1S O1S 60.000(9) 2_655 3_665 ?
O1S O1S C2S 110.8(29) 2_655 3_665 ?
O1S O1S C2S 66.0(33) 3_665 3_665 ?
O1S O1S C2S 57.7(32) 2_655 . ?
O1S O1S C2S 104.4(29) 3_665 . ?
C2S O1S C2S 101.8(35) 3_665 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 S2 2.446(2) 3_565 ?
W1 S2 2.449(2) . ?
W1 S2 2.4508(15) 14_455 ?
W1 S1 2.456(2) . ?
W1 P1 2.530(2) . ?
W1 W1 2.6803(4) 2_665 ?
W1 W1 2.6803(4) 3_565 ?
W1 W1 2.6809(3) 15 ?
W1 W1 2.6809(3) 14_455 ?
S1 W1 2.456(2) 3_565 ?
S1 W1 2.456(2) 2_665 ?
S2 W1 2.446(2) 2_665 ?
S2 W1 2.4509(15) 15 ?
P1 C5 1.687(14) . ?
P1 C3' 1.718(12) . ?
P1 C1 1.744(14) . ?
P1 C1' 1.775(11) . ?
P1 C3 2.047(12) . ?
P1 C5' 2.061(13) . ?
P2 F1 1.593(7) 16_655 ?
P2 F1 1.593(7) . ?
P2 F2 1.608(14) 3_665 ?
P2 F2 1.608(14) 17 ?
P2 F2 1.608(14) . ?
P2 F2 1.608(14) 16_655 ?
P2 F2 1.608(14) 18_545 ?
P2 F2 1.608(14) 2_655 ?
P2 F3 1.608(14) 3_665 ?
P2 F3 1.608(14) 2_655 ?
P2 F3 1.608(14) 16_655 ?
P2 F3 1.608(14) 17 ?
C1 C2 1.21(2) . ?
C3 C4 1.55(2) . ?
C5 C6 1.51(2) . ?
C1' C2' 1.56(2) . ?
C3' C4' 1.503(15) . ?
C5' C6' 1.53(2) . ?
F2 F3 0.834(15) 3_665 ?
F2 F3 0.867(15) 17 ?
F2 F2 1.608(14) 18_545 ?
F2 F2 1.608(14) 17 ?
F3 F2 0.83(2) 2_655 ?
F3 F2 0.867(15) 18_545 ?
F3 F3 1.641(15) 18_545 ?
F3 F3 1.641(15) 17 ?
C1S C1S 1.36(5) 2_655 ?
C1S C1S 1.36(5) 3_665 ?
C1S C2S 1.36(3) . ?
C1S C2S 1.91(5) 3_665 ?
C2S O1S 1.32(5) 2_655 ?
C2S O1S 1.43(4) . ?
C2S C1S 1.91(5) 2_655 ?
O1S O1S 1.30(6) 2_655 ?
O1S O1S 1.30(6) 3_665 ?
O1S C2S 1.32(5) 3_665 ?
_cod_duplicate_entry 1004003
|
1004012.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004012.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004012
loop_
_publ_author_name
'Poduska, K. M.'
'DiSalvo, F. J.'
'Min, K.'
'Halasyamani, P. S.'
_publ_section_title
;
Structure determination of La~3~CuGeS~7~ and La~3~CuGeSe~7~
;
_journal_name_full 'Journal of Alloys and Compounds'
_journal_page_first L5
_journal_page_last L9
_journal_paper_doi 10.1016/S0925-8388(01)01835-7
_journal_volume 335
_journal_year 2002
_chemical_formula_moiety La3(CuS3)(GeS4)
_chemical_formula_sum 'Cu Ge La3 S7'
_chemical_formula_weight 777.28
_chemical_melting_point ?
_chemical_name_common La3CuGeS7
_chemical_name_systematic
;
lanthanum copper germanium sulfide
;
_space_group_IT_number 173
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_Hall 'P 6c'
_symmetry_space_group_name_H-M 'P 63'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 120.00
_cell_formula_units_Z 2
_cell_length_a 10.2935(16)
_cell_length_b 10.2935(16)
_cell_length_c 5.8619(13)
_cell_measurement_reflns_used ?
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max ?
_cell_measurement_theta_min ?
_cell_volume 537.89(17)
_computing_cell_refinement 'Bruker SMART'
_computing_data_collection 'Bruker SMART'
_computing_data_reduction 'Bruker SHELXTL'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature 296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0591
_diffrn_reflns_av_sigmaI/netI 0.0390
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 7
_diffrn_reflns_limit_l_min -7
_diffrn_reflns_number 3913
_diffrn_reflns_theta_full 28.29
_diffrn_reflns_theta_max 28.29
_diffrn_reflns_theta_min 2.28
_diffrn_standards_decay_% ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number ?
_exptl_absorpt_coefficient_mu 17.656
_exptl_absorpt_correction_T_max 0.8848
_exptl_absorpt_correction_T_min 0.6441
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details ?
_exptl_crystal_colour silver
_exptl_crystal_density_diffrn 4.799
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 688
_exptl_crystal_size_max 0.06
_exptl_crystal_size_mid 0.04
_exptl_crystal_size_min 0.03
_refine_diff_density_max 2.720
_refine_diff_density_min -3.422
_refine_diff_density_rms 0.389
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack 0.02(5)
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.365
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 37
_refine_ls_number_reflns 893
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.364
_refine_ls_R_factor_all 0.0477
_refine_ls_R_factor_gt 0.0447
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0949
_refine_ls_wR_factor_ref 0.0957
_reflns_number_gt 852
_reflns_number_total 893
_reflns_threshold_expression >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M P6(3)
_cod_database_code 1004012
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La -0.87310(6) -0.64265(6) -0.18098(16) 0.00768(19) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0000 -0.2114(5) 0.0141(6) Uani 1 3 d S . .
Ge3 Ge -0.6667 -0.3333 -0.5981(4) 0.0048(4) Uani 1 3 d S . .
S4 S -0.6667 -0.3333 -0.9723(8) 0.0080(10) Uani 1 3 d S . .
S5 S -0.1618(3) 0.0890(3) -0.1967(6) 0.0086(5) Uani 1 1 d . . .
S6 S -0.8933(3) -0.4159(3) -0.4498(5) 0.0071(6) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
La1 0.0078(3) 0.0065(3) 0.0086(3) 0.0006(4) 0.0009(4) 0.0034(2)
Cu2 0.0121(7) 0.0121(7) 0.0182(17) 0.000 0.000 0.0061(4)
Ge3 0.0049(6) 0.0049(6) 0.0046(8) 0.000 0.000 0.0024(3)
S4 0.0102(16) 0.0102(16) 0.003(2) 0.000 0.000 0.0051(8)
S5 0.0086(11) 0.0084(11) 0.0084(12) -0.0032(12) -0.0008(13) 0.0039(9)
S6 0.0049(13) 0.0058(13) 0.0099(13) 0.0006(10) 0.0006(10) 0.0022(11)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
|
1004013.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004013.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004013
loop_
_publ_author_name
'Cario, L.'
'Gal, Z. A.'
'Braun, T. P.'
'DiSalvo, F. J.'
'Blaschkowski, B.'
'Meyer, H. J.'
_publ_section_title
;
Ln3T2N6 (Ln=La, Ce, Pr; T=Ta, Nb), a New Family of Ternary Nitrides Isotypic
to a High Tc Cuprate Superconductor
;
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 90
_journal_page_last 95
_journal_paper_doi 10.1006/jssc.2001.9359
_journal_volume 162
_journal_year 2001
_chemical_formula_moiety ?
_chemical_formula_sum 'La3 N6 Nb2'
_chemical_formula_weight 686.61
_chemical_melting_point ?
_chemical_name_common 'Lanthanum three niobium two hexanitride'
_chemical_name_systematic ?
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 2
_cell_length_a 4.0698(5)
_cell_length_b 4.0698(5)
_cell_length_c 20.154(3)
_cell_measurement_reflns_used 776
_cell_measurement_temperature 155(5)
_cell_measurement_theta_max 27.68
_cell_measurement_theta_min 2.02
_cell_volume 333.81(8)
_computing_cell_refinement 'Brucker Smart 5.050'
_computing_data_collection 'Brucker Smart 5.050'
_computing_data_reduction 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics ?
_computing_publication_material ?
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution ?
_diffrn_ambient_temperature 155(5)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type 'brucker Smart CCD'
_diffrn_measurement_method (-scan
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0539
_diffrn_reflns_av_sigmaI/netI 0.0237
_diffrn_reflns_limit_h_max 4
_diffrn_reflns_limit_h_min -5
_diffrn_reflns_limit_k_max 4
_diffrn_reflns_limit_k_min -5
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_limit_l_min -26
_diffrn_reflns_number 1202
_diffrn_reflns_theta_full 27.68
_diffrn_reflns_theta_max 27.68
_diffrn_reflns_theta_min 2.02
_diffrn_standards_decay_% ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 22.035
_exptl_absorpt_correction_T_max 0.66225
_exptl_absorpt_correction_T_min 0.31199
_exptl_absorpt_correction_type analytical
_exptl_absorpt_process_details 'Gaussian face-indexed absorption correction'
_exptl_crystal_colour black
_exptl_crystal_density_diffrn 6.831
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description 'truncated parallelepiped'
_exptl_crystal_F_000 590
_exptl_crystal_size_max 0.050
_exptl_crystal_size_mid 0.046
_exptl_crystal_size_min 0.020
_refine_diff_density_max 1.048
_refine_diff_density_min -1.509
_refine_diff_density_rms 0.254
_refine_ls_extinction_coef 0.0053(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method SHELXL
_refine_ls_goodness_of_fit_ref 1.350
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 14
_refine_ls_number_reflns 153
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.350
_refine_ls_R_factor_all 0.0211
_refine_ls_R_factor_gt 0.0204
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+3.9226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0372
_refine_ls_wR_factor_ref 0.0373
_reflns_number_gt 149
_reflns_number_total 153
_reflns_threshold_expression >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.
'_exptl_absorpt_correction_type' value 'Analytical' changed
to 'analytical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
Fixing incorrect cif tag. _atom_site_type_symbol symbol was changed to
_atom_site_Wyckoff_symbol. For the correct values, the
original paper at
http://www.sciencedirect.com/science/article/pii/S0022459601993594# was
consulted.
Antanas Vaitkus
2013-03-08
Correcting syntax of Wyckoff letters. However, the Wyckoff letter for
the N2 atom might be incorrect (as judged from the N2 coordinates); bu
the original paper specifies 4e as the Wyckoff position for N2...
Saulius Gra\<zulis
2013-03-29
;
_cod_original_sg_symbol_H-M I4/mmm
_cod_database_code 1004013
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 e 0.0000 0.0000 0.39895(5) 0.0035(3) Uani 1 4 d S . .
La2 a 0.0000 0.0000 0.0000 0.0032(3) Uani 1 2 d S . .
La3 e 0.0000 0.0000 0.82019(3) 0.0043(3) Uani 1 4 d S . .
N1 e 0.0000 0.0000 0.3019(5) 0.012(2) Uiso 1 4 d S . .
N2 e 0.0000 0.5000 0.4153(3) 0.0069(13) Uiso 1 4 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Nb1 0.0037(4) 0.0037(4) 0.0030(5) 0.000 0.000 0.000
La2 0.0039(4) 0.0039(4) 0.0018(4) 0.000 0.000 0.000
La3 0.0049(3) 0.0049(3) 0.0032(4) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
|
1004014.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004014.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004014
loop_
_publ_author_name
'Cario, L.'
'Gal, Z. A.'
'Braun, T. P.'
'DiSalvo, F. J.'
'Blaschkowski, B.'
'Meyer, H. J.'
_publ_section_title
;
Ln3T2N6 (Ln=La, Ce, Pr; T=Ta, Nb), a New Family of Ternary Nitrides Isotypic
to a High Tc Cuprate Superconductor
;
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 90
_journal_page_last 95
_journal_paper_doi 10.1006/jssc.2001.9359
_journal_volume 162
_journal_year 2001
_chemical_formula_moiety ?
_chemical_formula_sum 'La3 N6 Ta1.8'
_chemical_formula_weight 826.50
_chemical_melting_point ?
_chemical_name_common 'Lanthanum three tantalum two hexanitride'
_chemical_name_systematic ?
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 2
_cell_length_a 4.0399(6)
_cell_length_b 4.0399(6)
_cell_length_c 20.185(4)
_cell_measurement_reflns_used 439
_cell_measurement_temperature 155(5)
_cell_measurement_theta_max 27.87
_cell_measurement_theta_min 2.02
_cell_volume 329.44(10)
_computing_cell_refinement 'Brucker Smart 5.050'
_computing_data_collection 'Brucker Smart 5.050'
_computing_data_reduction 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics ?
_computing_publication_material ?
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution ?
_diffrn_ambient_temperature 293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type 'Bruker Smart CCD'
_diffrn_measurement_method w-scan
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0601
_diffrn_reflns_av_sigmaI/netI 0.0288
_diffrn_reflns_limit_h_max 5
_diffrn_reflns_limit_h_min -2
_diffrn_reflns_limit_k_max 5
_diffrn_reflns_limit_k_min -4
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_number 873
_diffrn_reflns_theta_full 27.87
_diffrn_reflns_theta_max 27.87
_diffrn_reflns_theta_min 2.02
_diffrn_standards_decay_% ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 48.736
_exptl_absorpt_correction_T_max 0.44372
_exptl_absorpt_correction_T_min 0.13355
_exptl_absorpt_correction_type analytical
_exptl_absorpt_process_details 'Gaussian face-indexed absorption correction'
_exptl_crystal_colour Black
_exptl_crystal_density_diffrn 8.332
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description 'truncated parallelepiped'
_exptl_crystal_F_000 689
_exptl_crystal_size_max 0.076
_exptl_crystal_size_mid 0.042
_exptl_crystal_size_min 0.017
_refine_diff_density_max 1.552
_refine_diff_density_min -2.893
_refine_diff_density_rms 0.482
_refine_ls_extinction_coef 0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method SHELXL
_refine_ls_goodness_of_fit_ref 1.189
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 15
_refine_ls_number_reflns 147
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.189
_refine_ls_R_factor_all 0.0341
_refine_ls_R_factor_gt 0.0243
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+54.5734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0506
_refine_ls_wR_factor_ref 0.0671
_reflns_number_gt 130
_reflns_number_total 147
_reflns_threshold_expression >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.
'_exptl_absorpt_correction_type' value 'Analytical' changed
to 'analytical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
Fixing incorrect cif tag. _atom_site_type_symbol symbol was changed to
_atom_site_Wyckoff_symbol. For the correct values, the
original paper at
http://www.sciencedirect.com/science/article/pii/S0022459601993594# was
consulted.
Antanas Vaitkus
2013-03-08
Correcting syntax of Wyckoff letters. However, the Wyckoff letter for
the N2 atom might be incorrect (as judged from the N2 coordinates); bu
the original paper specifies 4e as the Wyckoff position for N2...
Saulius Gra\<zulis
2013-03-29
;
_cod_original_sg_symbol_H-M I4/mmm
_cod_original_formula_sum 'La3 N6 Ta1.80'
_cod_database_code 1004014
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 e 0.0000 0.0000 0.39934(7) 0.0023(6) Uani 0.885(9) 4 d SP . .
La2 a 0.0000 0.0000 0.0000 0.0043(7) Uani 1 2 d S . .
La3 e 0.0000 0.0000 0.81957(9) 0.0054(7) Uani 1 4 d S . .
N1 e 0.0000 0.0000 0.3030(13) 0.011(6) Uiso 1 4 d S . .
N2 e 0.0000 0.5000 0.4132(9) 0.008(4) Uiso 1 4 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ta1 0.0018(6) 0.0018(6) 0.0031(8) 0.000 0.000 0.000
La2 0.0044(9) 0.0044(9) 0.0039(12) 0.000 0.000 0.000
La3 0.0064(8) 0.0064(8) 0.0033(10) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
|
1004015.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004015.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004015
loop_
_publ_author_name
'Cario, L.'
'Gal, Z. A.'
'Braun, T. P.'
'DiSalvo, F. J.'
'Blaschkowski, B.'
'Meyer, H. J.'
_publ_section_title
;
Ln3T2N6 (Ln=La, Ce, Pr; T=Ta, Nb), a New Family of Ternary Nitrides Isotypic
to a High Tc Cuprate Superconductor
;
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 90
_journal_page_last 95
_journal_paper_doi 10.1006/jssc.2001.9359
_journal_volume 162
_journal_year 2001
_chemical_formula_moiety ?
_chemical_formula_sum 'La3 N6 Ta2'
_chemical_formula_weight 862.69
_chemical_melting_point ?
_chemical_name_common 'Lanthanum three tantalum two hexanitride'
_chemical_name_systematic ?
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 2
_cell_length_a 4.0674(2)
_cell_length_b 4.0674(2)
_cell_length_c 20.4506(10)
_cell_measurement_reflns_used 487
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 27.23
_cell_measurement_theta_min 1.99
_cell_volume 338.33(3)
_computing_cell_refinement 'Brucker Smart 5.050'
_computing_data_collection 'Brucker Smart 5.050'
_computing_data_reduction 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics ?
_computing_publication_material ?
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution ?
_diffrn_ambient_temperature 293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type 'Bruker Smart CCD'
_diffrn_measurement_method W-scan
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0643
_diffrn_reflns_av_sigmaI/netI 0.0340
_diffrn_reflns_limit_h_max 5
_diffrn_reflns_limit_h_min -5
_diffrn_reflns_limit_k_max 5
_diffrn_reflns_limit_k_min -5
_diffrn_reflns_limit_l_max 22
_diffrn_reflns_limit_l_min -26
_diffrn_reflns_number 1052
_diffrn_reflns_theta_full 27.23
_diffrn_reflns_theta_max 27.23
_diffrn_reflns_theta_min 1.99
_diffrn_standards_decay_% ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 50.671
_exptl_absorpt_correction_T_max 0.23204
_exptl_absorpt_correction_T_min 0.10809
_exptl_absorpt_correction_type analytical
_exptl_absorpt_process_details 'Gaussian face-indexed absorption correction'
_exptl_crystal_colour black
_exptl_crystal_density_diffrn 8.468
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description 'truncated parallelepiped'
_exptl_crystal_F_000 718
_exptl_crystal_size_max 0.064
_exptl_crystal_size_mid 0.046
_exptl_crystal_size_min 0.036
_refine_diff_density_max 1.540
_refine_diff_density_min -2.860
_refine_diff_density_rms 0.520
_refine_ls_extinction_coef 0.0051(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method SHELXL
_refine_ls_goodness_of_fit_ref 1.385
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 14
_refine_ls_number_reflns 151
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.385
_refine_ls_R_factor_all 0.0395
_refine_ls_R_factor_gt 0.0364
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0065P)^2^+28.8718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0640
_refine_ls_wR_factor_ref 0.0653
_reflns_number_gt 141
_reflns_number_total 151
_reflns_threshold_expression >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.
'_exptl_absorpt_correction_type' value 'Analytical' changed
to 'analytical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
Fixing incorrect cif tag. _atom_site_type_symbol symbol was changed to
_atom_site_Wyckoff_symbol. For the correct values, the
original paper at
http://www.sciencedirect.com/science/article/pii/S0022459601993594# was
consulted.
Antanas Vaitkus
2013-03-08
Correcting syntax of Wyckoff letters. However, the Wyckoff letter for
the N2 atom might be incorrect (as judged from the N2 coordinates); bu
the original paper specifies 4e as the Wyckoff position for N2...
Saulius Gra\<zulis
2013-03-29
;
_cod_original_sg_symbol_H-M I4/mmm
_cod_database_code 1004015
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 e 0.0000 0.0000 0.39941(6) 0.0041(5) Uani 1 4 d S . .
La2 a 0.0000 0.0000 0.0000 0.0061(6) Uani 1 2 d S . .
La3 e 0.0000 0.0000 0.81779(9) 0.0074(6) Uani 1 4 d S . .
N1 e 0.0000 0.0000 0.3034(14) 0.016(7) Uiso 1 4 d S . .
N2 e 0.0000 0.5000 0.4132(9) 0.015(4) Uiso 1 4 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ta1 0.0025(6) 0.0025(6) 0.0073(8) 0.000 0.000 0.000
La2 0.0065(8) 0.0065(8) 0.0053(12) 0.000 0.000 0.000
La3 0.0081(8) 0.0081(8) 0.0059(9) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
|
1004016.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-18 01:35:35 +0300 (Sun, 18 Sep 2016) $
#$Revision: 186631 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004016.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004016
loop_
_publ_author_name
'Ben Taher, L.'
'Smiri, L.'
'Laligant, Y.'
'Maisonneuve, V.'
_publ_section_title
;
Investigation of th alkaline earth phosphates: synthesis and crystal
structure of a new strontium hydrogen phosphate form
;
_journal_issue 2
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 428
_journal_page_last 434
_journal_paper_doi 10.1006/jssc.2000.8700
_journal_volume 152
_journal_year 2000
_chemical_formula_structural 'Sr (H P O4)'
_chemical_formula_sum 'H O4 P Sr'
_chemical_name_systematic
;
Strontium Hydrogenphosphate(V) - Gamma
;
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_formula_units_Z 16
_cell_length_a 8.131(3)
_cell_length_b 9.258(5)
_cell_length_c 18.084(7)
_cell_volume 1361.31
_refine_ls_R_factor_all 0.039
_cod_original_formula_sum 'H1 O4 P1 Sr1'
_cod_database_code 1004016
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sr1 Sr2+ 0.0048(3) 0.0108(4) 0.0156(3) -.0005(4) -.0007(2) -.0005(3)
Sr2 Sr2+ 0.0057(3) 0.0092(3) 0.0153(3) 0.0004(4) 0.0000(3) 0.0003(3)
P1 P5+ 0.0042(6) 0.0078(6) 0.0147(7) -.0001(5) 0.0016(11) 0.0013(9)
P2 P5+ 0.0033(7) 0.0077(8) 0.0147(7) 0.0002(7) 0.0002(7) -.0003(7)
O1 O2- 0.0049(18) 0.0052(19) 0.0221(22) 0.0011(15) 0.0031(22) -.0029(25)
O2 O2- 0.0099(28) 0.0154(32) 0.0179(24) -.0037(25) -.0084(22) 0.0041(23)
O3 O2- 0.0085(27) 0.0162(31) 0.0183(24) -.0013(25) 0.0039(22) 0.0019(23)
O4 O2- 0.0052(20) 0.0114(20) 0.0180(21) -.0004(16) -.0018(24) -.0049(27)
O5 O2- 0.0107(29) 0.0123(28) 0.0246(28) -.0005(23) -.0024(23) 0.0102(24)
O6 O2- 0.0070(24) 0.0109(25) 0.0247(27) 0.004(2) -.0047(22) 0.0002(23)
O7 O2- 0.0100(22) 0.0144(25) 0.0178(24) -.0007(22) 0.0101(20) -.0043(23)
O8 O2- 0.0186(30) 0.0167(24) -.0026(24) 0.0150(12) -.0022(24) -.0039(21)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_U_iso_or_equiv
Sr1 Sr2+ 8 c 0.1244(1) 0.3213(1) 0.12536(2) 1. 0 0
Sr2 Sr2+ 8 c 0.86913(9) 0.6821(1) 0.11737(4) 1. 0 0
P1 P5+ 8 c 0.2510(2) 0.0770(1) 0.0037(1) 1. 0 0
P2 P5+ 8 c 0.5227(2) 0.4790(2) 0.2057(1) 1. 0 0
O1 O2- 8 c 0.0903(5) 0.1632(5) 0.0042(3) 1. 0 0
O2 O2- 8 c 0.3450(7) 0.1013(7) 0.0754(3) 1. 0 0
O3 O2- 8 c 0.3472(7) 0.1074(7) -.0663(3) 1. 0 0
O4 O2- 8 c 0.2064(6) -.0904(5) 0.0010(4) 1. 0 0
O5 O2- 8 c 0.5793(7) 0.6203(6) 0.1718(3) 1. 0 0
O6 O2- 8 c 0.6754(7) 0.3742(6) 0.2213(3) 1. 0 0
O7 O2- 8 c 0.4484(6) 0.5019(6) 0.2828(3) 1. 0 0
O8 O2- 8 c 0.4140(7) 0.3877(6) 0.1571(3) 1. 0 0
H1 H1+ 8 c 0.097(6) 0.90(1) 0.009(7) 1. 0 0.040(31)
H2 H1+ 8 c 0.76(8) 0.42(1) 0.215(7) 1. 0 0.080(48)
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+ 1
O2- -2
P5+ 5
Sr2+ 2
|
1004017.cif | #------------------------------------------------------------------------------
#$Date: 2020-03-17 13:52:12 +0200 (Tue, 17 Mar 2020) $
#$Revision: 249449 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004017.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004017
loop_
_publ_author_name
'Cario, L.'
'Gal, Z. A.'
'Braun, T. P.'
'DiSalvo, F. J.'
'Blaschkowski, B.'
'Meyer, H. J.'
_publ_section_title
;
Ln3T2N6 (Ln=La, Ce, Pr; T=Ta, Nb), a New Family of Ternary Nitrides Isotypic
to a High Tc Cuprate Superconductor
;
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 90
_journal_page_last 95
_journal_paper_doi 10.1006/jssc.2001.9359
_journal_volume 162
_journal_year 2001
_chemical_formula_moiety ?
_chemical_formula_sum 'Ce3 N6 Ta1.97'
_chemical_formula_weight 860.89
_chemical_melting_point ?
_chemical_name_common 'Cerium three tantalum two hexanitride'
_chemical_name_systematic ?
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 2
_cell_length_a 4.0451(8)
_cell_length_b 4.0451(8)
_cell_length_c 19.995(4)
_cell_measurement_reflns_used 439
_cell_measurement_temperature 155(5)
_cell_measurement_theta_max 27.71
_cell_measurement_theta_min 2.04
_cell_volume 327.18(13)
_computing_cell_refinement 'Brucker Smart 5.050'
_computing_data_collection 'Brucker Smart 5.050'
_computing_data_reduction 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics ?
_computing_publication_material ?
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution ?
_diffrn_ambient_temperature 155(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type 'Bruker Smart CCD'
_diffrn_measurement_method w-scan
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0517
_diffrn_reflns_av_sigmaI/netI 0.0268
_diffrn_reflns_limit_h_max 4
_diffrn_reflns_limit_h_min -5
_diffrn_reflns_limit_k_max 5
_diffrn_reflns_limit_k_min -2
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 855
_diffrn_reflns_theta_full 27.71
_diffrn_reflns_theta_max 27.71
_diffrn_reflns_theta_min 2.04
_diffrn_standards_decay_% ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 53.183
_exptl_absorpt_correction_T_max 0.43354
_exptl_absorpt_correction_T_min 0.12729
_exptl_absorpt_correction_type analytical
_exptl_absorpt_process_details 'Gaussian face-indexed absorption correction'
_exptl_crystal_colour Black
_exptl_crystal_density_diffrn 8.739
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description 'truncated parallelepiped'
_exptl_crystal_F_000 720
_exptl_crystal_size_max 0.07
_exptl_crystal_size_mid 0.02
_exptl_crystal_size_min 0.02
_refine_diff_density_max 2.159
_refine_diff_density_min -2.179
_refine_diff_density_rms 0.371
_refine_ls_extinction_coef 0.0055(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method SHELXL
_refine_ls_goodness_of_fit_ref 1.285
_refine_ls_hydrogen_treatment ?
_refine_ls_matrix_type full
_refine_ls_number_parameters 15
_refine_ls_number_reflns 143
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.285
_refine_ls_R_factor_all 0.0264
_refine_ls_R_factor_gt 0.0233
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0067P)^2^+13.7720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0444
_refine_ls_wR_factor_ref 0.0454
_reflns_number_gt 135
_reflns_number_total 143
_reflns_threshold_expression >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.
'_exptl_absorpt_correction_type' value 'Analytical' changed
to 'analytical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
Fixing incorrect cif tag. _atom_site_type_symbol symbol was changed to
_atom_site_Wyckoff_symbol. For the correct values, the
original paper at
http://www.sciencedirect.com/science/article/pii/S0022459601993594# was
consulted (DOI 10.1006/jssc.2001.9359).
Antanas Vaitkus
2013-03-08
Correcting multiplicities.
Saulius Gra\<zulis
2013-03-29
;
loop_
_cod_entry_issue_id
_cod_entry_issue_origin
_cod_entry_issue_severity
_cod_entry_issue_description
_cod_entry_issue_author
_cod_entry_issue_date
1 original warning
; Wyckoff letter (4e) for N2 seems to be incorrect, it should be 8g
from the given coordinates, although the original publication (DOI
10.1006/jssc.2001.9359) lists all nitrogen atoms at 4e.
The coordinates seem to be correct; changing N2 coordinates from the
reported (0, 1/2, z) to (0, 0, z) as required for 4e position gives
summary formula different from the reported one, and moves the La
and N atoms too close to each other.
;
'Saulius Gra\<zulis' 2013-03-29
_cod_original_sg_symbol_H-M I4/mmm
_cod_database_code 1004017
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 e 0.0000 0.0000 0.39969(4) 0.0019(4) Uani 0.984(6) 4 d SP . .
Ce1 a 0.0000 0.0000 0.0000 0.0028(5) Uani 1 2 d S . .
Ce2 e 0.0000 0.0000 0.81853(6) 0.0047(5) Uani 1 4 d S . .
N1 e 0.0000 0.0000 0.3021(10) 0.018(5) Uiso 1 4 d S . .
N2 e 0.0000 0.5000 0.4153(6) 0.012(3) Uiso 1 4 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ta1 0.0014(4) 0.0014(4) 0.0030(5) 0.000 0.000 0.000
Ce1 0.0037(6) 0.0037(6) 0.0010(7) 0.000 0.000 0.000
Ce2 0.0054(6) 0.0054(6) 0.0032(6) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
|
1004018.cif | #------------------------------------------------------------------------------
#$Date: 2017-01-05 17:45:31 +0200 (Thu, 05 Jan 2017) $
#$Revision: 189900 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004018.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004018
loop_
_publ_author_name
'Bordet, P.'
'Capponi, J.-J.'
'Chaillout, C.'
'Chateigner, D.'
'Chenavas, J.'
'Fournier, T.'
'Hodeau, J.-L.'
'Marezio, M.'
'Perroux, M.'
'Thomas, G.'
'Varela, A.'
_publ_section_title
;
High pressure synthesis and structural study of R2CuO4 compounds with
R=Y,Tb,Dy,Ho,Er,Tm
;
_journal_name_full 'Physica C'
_journal_page_first 178
_journal_page_last 188
_journal_paper_doi 10.1016/0921-4534(92)90885-G
_journal_volume 193
_journal_year 1992
_chemical_formula_structural 'Tm2 Cu O4'
_chemical_formula_sum 'Cu O4 Tm2'
_chemical_name_systematic 'Thulium copper oxide'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_audit_creation_method Chateigner
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.83
_cell_length_b 3.83
_cell_length_c 11.6
_cell_volume 170.159
_cod_data_source_file 1004018.cif
_cod_data_source_block 1004018
_cod_depositor_comments
;
Correcting a typo in the _atom_site_aniso_U_33 data item
by replacing value '0.11(l)' with value '0.11(1)'.
Antanas Vaitkus,
2016-01-05
Correcting a typo in the _atom_site_aniso_label data item
by replacing value 'C1' with value 'Cu1'.
Antanas Vaitkus,
2016-01-05
1. Adding commas to author names, to indicate family names
correctly;
2. Correcting compound name (Terbium -> Thulium);
3. Adding
U11, U22 and U33 from the paper text;
4. Adding the Z value so that Tm
and Cu contents match the declared formula;
J.J. replaced by J.-J. and J.L. by J.-L.
;
_cod_original_formula_sum 'Tm2 Cu O4'
_cod_database_code 1004018
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,z
y,-x,z
-x,y,-z
x,-y,-z
y,x,-z
-y,-x,-z
-x,-y,-z
x,y,-z
y,-x,-z
-y,x,-z
x,-y,z
-x,y,z
-y,-x,z
y,x,z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2-y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
Tm1 0.0255(7) 0.0255 0.0364(5)
Cu1 0.014(2) 0.014 0.006(1)
O1 0.007(25) 0.007(12) 0.11(1)
O2 0.022(9) 0.022 0.078(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Tm1 Tm3+ 4 e 0. 0. 0.34579(9)
Cu1 Cu2+ 2 a 0. 0. 0
O1 O2- 8 j 0.091(7) 0.5 0
O2 O2- 4 d 0 0.5 0.25
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tm3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1004019.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004019.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004019
loop_
_publ_author_name
'Belougne, P'
'Chezeau, N'
'Lapasset, J'
_publ_section_title
;
Nouvel affinement de la structure cristalline du thiomolybdate
d'ammonium
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 3087
_journal_page_last 3088
_journal_paper_doi 10.1107/S056774087600959X
_journal_volume 32
_journal_year 1976
_chemical_formula_structural '(N H4)2 MO S4'
_chemical_formula_sum 'H8 Mo N2 S4'
_chemical_name_systematic 'AMMONIUM TETRATHIOMOLYBDATE'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.57(1)
_cell_length_b 6.99(1)
_cell_length_c 12.20(1)
_cell_volume 816.1
_exptl_crystal_density_meas 2.13
_refine_ls_R_factor_all 0.067
_cod_database_code 1004019
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo6+ 4 c 0.2517(2) 0.25 0.0729(1) 1. 0 d
S1 S2- 8 d 0.3497(4) -0.0026(6) 0.1435(3) 1. 0 d
S2 S2- 4 c 0.2849(5) 0.25 0.8969(4) 1. 0 d
S3 S2- 4 c 0.0285(5) 0.25 0.1098(4) 1. 0 d
N1 N3- 4 c 0.6617(18) 0.25 0.1078(4) 1. 4 d
N2 N3- 4 c 0.4561(19) 0.25 0.6639(13) 1. 4 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
S2- -2.000
N3- -3.000
H1+ 1.000
|
1004020.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004020.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004020
loop_
_publ_author_name
'Durand, B'
'Loiseleur, H'
_publ_section_title
;
Crystal data for an ilmenite variety of calcium stannate Ca Sn O~3~
;
_journal_coden_ASTM JACGAR
_journal_name_full 'Journal of Applied Crystallography'
_journal_page_first 289
_journal_page_last 290
_journal_volume 11
_journal_year 1978
_chemical_formula_structural 'Ca Sn O3'
_chemical_formula_sum 'Ca O3 Sn'
_chemical_name_systematic 'Calcium trioxostannate'
_space_group_IT_number 148
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-P 3*'
_symmetry_space_group_name_H-M 'R -3 :R'
_cell_angle_alpha 54.42(3)
_cell_angle_beta 54.42(3)
_cell_angle_gamma 54.42(3)
_cell_formula_units_Z 2
_cell_length_a 6.000(2)
_cell_length_b 6.000(2)
_cell_length_c 6.000(2)
_cell_volume 132.9
_exptl_crystal_density_meas 5.16
_refine_ls_R_factor_all 0.092
_cod_original_sg_symbol_H-M 'R -3 R'
_cod_database_code 1004020
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,-y,-z
-y,-z,-x
-z,-x,-y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sn1 Sn4+ 2 c 0.1553(7) 0.1553(7) 0.1553(7) 1. 0 d
Ca1 Ca2+ 2 c 0.367(2) 0.367(2) 0.367(2) 1. 0 d
O1 O2- 6 f 0.553(4) -0.040(4) 0.200(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn4+ 4.000
Ca2+ 2.000
O2- -2.000
|
1004021.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004021.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004021
loop_
_publ_author_name
'Durand, B'
'Diot, M'
'Mollard, P'
_publ_section_title
;
Preparation et characterisation de la variete ilmenite des stannates de
manganese Mn Sn O~3~ et de calcium Ca Sn O~3~
;
_journal_coden_ASTM ANCPAC
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first 559
_journal_page_last 607
_journal_volume 1979
_journal_year 1979
_chemical_formula_structural 'Mn Sn O3'
_chemical_formula_sum 'Mn O3 Sn'
_chemical_name_systematic 'Manganese tin(IV) oxide'
_space_group_IT_number 148
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-P 3*'
_symmetry_space_group_name_H-M 'R -3 :R'
_cell_angle_alpha 55.65(2)
_cell_angle_beta 55.65(2)
_cell_angle_gamma 55.65(2)
_cell_formula_units_Z 2
_cell_length_a 5.740(1)
_cell_length_b 5.740(1)
_cell_length_c 5.740(1)
_cell_volume 120.2
_exptl_crystal_density_meas 6.11
_refine_ls_R_factor_all 0.018
_cod_original_sg_symbol_H-M 'R -3 R'
_cod_database_code 1004021
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,-y,-z
-y,-z,-x
-z,-x,-y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn2+ 2 c 0.3617(6) 0.3617(6) 0.3617(6) 1. 0 d
Sn1 Sn4+ 2 c 0.1512(3) 0.1512(3) 0.1512(3) 1. 0 d
O1 O2- 6 f 0.557(2) -0.040(2) 0.227(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.000
Sn4+ 4.000
O2- -2.000
|
1004022.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004022.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004022
loop_
_publ_author_name
'Durand, B'
'Diot, M'
'Mollard, P'
_publ_section_title
;
Preparation et characterisation de la variete ilmenite des stannates de
manganese Mn Sn O~3~ et de calcium Ca Sn O~3~
;
_journal_coden_ASTM ANCPAC
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first 559
_journal_page_last 607
_journal_volume 1979
_journal_year 1979
_chemical_formula_structural 'Ca Sn O3'
_chemical_formula_sum 'Ca O3 Sn'
_chemical_name_systematic 'Calcium tin(IV) oxide'
_space_group_IT_number 148
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-P 3*'
_symmetry_space_group_name_H-M 'R -3 :R'
_cell_angle_alpha 54.42(3)
_cell_angle_beta 54.42(3)
_cell_angle_gamma 54.42(3)
_cell_formula_units_Z 2
_cell_length_a 6.000(2)
_cell_length_b 6.000(2)
_cell_length_c 6.000(2)
_cell_volume 132.9
_exptl_crystal_density_meas 5.16
_refine_ls_R_factor_all 0.046
_cod_original_sg_symbol_H-M 'R -3 R'
_cod_database_code 1004022
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,-y,-z
-y,-z,-x
-z,-x,-y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 2 c 0.367(2) 0.367(2) 0.367(2) 1. 0 d
Sn1 Sn4+ 2 c 0.1553(7) 0.1553(7) 0.1553(7) 1. 0 d
O1 O2- 6 f 0.553(4) -0.040(4) 0.200(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Sn4+ 4.000
O2- -2.000
|
1004023.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004023.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004023
loop_
_publ_author_name
'Bueno, I'
'Parada, C'
'Garcia, O'
'Puebla, E G'
'Monge, A'
'Valero, C R'
_publ_section_title
;
Crystal growth, structure, and properties of K La (Cr O~4~)~2~
;
_journal_coden_ASTM JCDTBI
_journal_name_full
;
Journal of the Chemical Society. Dalton Transactions, Inorganic
Chemistry (1972-)
;
_journal_page_first 1911
_journal_page_last 1914
_journal_volume 1988
_journal_year 1988
_chemical_formula_structural 'K La (Cr O4)2'
_chemical_formula_sum 'Cr2 K La O8'
_chemical_name_systematic 'Potassium lanthanum chromate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 92.42(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.729(2)
_cell_length_b 7.4752(7)
_cell_length_c 11.049(6)
_cell_volume 720.3
_refine_ls_R_factor_all 0.024
_cod_database_code 1004023
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 e 0.05964(4) 0.16075(5) 0.34360(3) 1. 0 d
Cr1 Cr6+ 4 e 0.28534(10) 0.33444(16) 0.08843(8) 1. 0 d
Cr2 Cr6+ 4 e -0.19408(10) 0.16180(16) 0.10609(8) 1. 0 d
K1 K1+ 4 e 0.43053(15) -0.15257(22) 0.16406(13) 1. 0 d
O1 O2- 4 e 0.26763(55) 0.17906(73) 0.19406(42) 1. 0 d
O2 O2- 4 e 0.111590(51) 0.43514(70) 0.06246(43) 1. 0 d
O3 O2- 4 e 0.31382(52) 0.24612(68) -0.04628(42) 1. 0 d
O4 O2- 4 e 0.41620(59) 0.47705(75) 0.12845(46) 1. 0 d
O5 O2- 4 e -0.14874(51) 0.33980(69) 0.19277(39) 1. 0 d
O6 O2- 4 e -0.09514(52) -0.00428(67) 0.17654(43) 1. 0 d
O7 O2- 4 e -0.37595(50) 0.12809(66) 0.10624(46) 1. 0 d
O8 O2- 4 e -0.14139(55) 0.18909(68) -0.03418(40) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Cr6+ 6.000
K1+ 1.000
O2- -2.000
|
1004024.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004024.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004024
loop_
_publ_author_name
'Patarin, J'
'Marcuccilli-Hoffner, F'
'Kessler, H'
'Daniels, P'
_publ_section_title
;
Synthesis and structure determination of (N H4)2 Ti F4 O
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 501
_journal_page_last 511
_journal_volume 31
_journal_year 1994
_chemical_formula_structural '(N H4)2 (Ti F4 O)'
_chemical_formula_sum 'F4 H8 N2 O Ti'
_chemical_name_systematic 'Diammonium oxotetrafluorotitanate'
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 90.12(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.3245(1)
_cell_length_b 7.5422(1)
_cell_length_c 11.0095(2)
_cell_volume 525.2
_refine_ls_R_factor_all 0.036
_cod_original_formula_sum 'H8 F4 N2 O Ti'
_cod_database_code 1004024
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti4+ 2 a 0. 0. 0. 1. 0 d
Ti2 Ti4+ 2 d 0.5 0.5 0.5 1. 0 d
O1 O2- 2 e 0.0769(4) 0.25 0.0126(3) 1. 0 d
O2 O2- 2 e 0.5751(4) 0.25 0.4874(3) 1. 0 d
F1 F1- 4 f 0.2285(2) 0.0496(2) 0.4359(2) 1. 0 d
F2 F1- 4 f 0.7286(2) 0.0496(2) 0.0643(2) 1. 0 d
F3 F1- 4 f 0.8928(3) 0.0338(2) 0.8407(1) 1. 0 d
F4 F1- 4 f 0.3931(3) 0.4660(2) 0.6593(1) 1. 0 d
N1 N3- 2 e 0.4216(6) 0.25 0.1943(4) 1. 4 d
N2 N3- 2 e 0.9205(6) 0.25 0.3041(4) 1. 4 d
N3 N3- 2 e 0.5070(6) 0.25 0.8624(4) 1. 4 d
N4 N3- 2 e 0.0076(5) 0.25 0.6390(3) 1. 4 d
H1 H1+ 4 f 0.436(7) 0.153(6) 0.244(5) 1. 0 d
H2 H1+ 2 e 0.537(12) 0.25 0.158(7) 1. 0 d
H3 H1+ 2 e 0.279(11) 0.25 0.153(6) 1. 0 d
H4 H1+ 4 f -1. -1. -1. 6. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 4.000
O2- -2.000
F1- -1.000
N3- -3.000
H1+ 1.000
|