file_name stringlengths 11 11 | content stringlengths 1.16k 56.6M |
|---|---|
1100293.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-08 01:02:38 +0200 (Tue, 08 Mar 2016) $
#$Revision: 178001 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100293.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_1100293
loop_
_publ_author_name
'D\"otz, K. H.'
'Noack, R.'
'Harms, K.'
'M\"uller, G.'
_publ_section_title
;
Carbene complexes in intramolecular Diels-Alder reactions
;
_journal_coden_ASTM TETRAB
_journal_issue 4
_journal_name_full Tetrahedron
_journal_page_first 1235
_journal_page_last 1252
_journal_paper_doi 10.1016/s0040-4020(01)86689-8
_journal_volume 46
_journal_year 1990
_chemical_formula_sum 'C21 H19 N O6 W'
_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 109.50(1)
_cell_angle_beta 108.06(1)
_cell_angle_gamma 98.94(1)
_cell_formula_units_Z 2
_cell_length_a 8.886(1)
_cell_length_b 10.706(1)
_cell_length_c 12.807(1)
_cod_original_formula_sum 'C21 H19 N1 O6 W1'
_cod_database_code 1100293
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
W1 W 0.0613(1) 0.1742(1) 0.3699(1)
O1 O 0.1791(4) -0.1332(3) 0.0604(3)
O2 O -0.1040(6) 0.2424(5) 0.5603(4)
O3 O 0.3103(5) 0.0916(5) 0.5567(4)
O4 O -0.1638(5) -0.1386(4) 0.2308(4)
O5 O 0.2960(6) 0.4841(5) 0.4940(4)
O6 O -0.2119(6) 0.2660(6) 0.2084(4)
N1 N 0.1542(6) 0.1476(4) 0.1445(4)
C1 C 0.1830(6) 0.1211(4) 0.2395(4)
C2 C 0.3191(5) 0.0487(5) 0.2466(4)
C3 C 0.2898(6) -0.0884(5) 0.2623(4)
C4 C 0.2689(6) -0.1936(5) 0.1367(5)
C5 C 0.4337(6) -0.1675(5) 0.1252(5)
C6 C 0.4567(6) -0.0520(5) 0.1084(5)
C7 C 0.3070(6) -0.0050(5) 0.1134(4)
C8 C 0.2454(6) 0.0976(5) 0.0679(5)
C9 C -0.0446(6) 0.2189(6) 0.4920(5)
C10 C 0.2236(6) 0.1201(5) 0.4868(4)
C11 C -0.0845(6) -0.0259(5) 0.2814(4)
C12 C 0.2128(8) 0.3735(6) 0.4490(5)
C13 C -0.1109(6) 0.2326(6) 0.2640(5)
C14 C 0.4834(6) 0.1573(6) 0.3374(5)
C15 C -0.5469(6) -0.4929(5) 0.1853(5)
C16 C -0.6555(8) -0.5703(5) 0.0670(5)
C17 C -0.8240(8) -0.5991(5) 0.0333(5)
C18 C -0.8927(8) -0.5530(6) 0.1189(5)
C19 C -0.7864(9) -0.4757(6) 0.2364(5)
C20 C -0.6160(9) -0.4456(6) 0.2703(5)
C21 C -0.3640(9) -0.4623(6) 0.2212(6)
H1 H 0.4828(6) 0.1858(6) 0.4139(5)
H2 H 0.4929(6) 0.2384(6) 0.3234(5)
H3 H 0.5976(6) 0.1128(6) 0.3379(5)
H4 H -0.6093(8) -0.6042(5) 0.0063(5)
H5 H -0.8978(8) -0.6545(5) -0.0510(5)
H6 H -1.0128(8) -0.5744(6) 0.0952(5)
H7 H -0.8326(9) -0.4418(6) 0.2971(5)
H8 H -0.5422(9) -0.3903(6) 0.3546(5)
H9 H -0.3054(9) -0.3613(6) 0.2564(6)
H10 H -0.3522(9) -0.5046(6) 0.1446(6)
H11 H -0.3082(9) -0.5004(6) 0.2770(6)
H12 H 0.05430 0.18940 0.11130
H13 H 0.18710 -0.10290 0.27850
H14 H 0.39460 -0.09400 0.33600
H15 H 0.20760 -0.28940 0.12140
H16 H 0.54040 -0.22090 0.16410
H17 H 0.57370 0.01430 0.11590
H18 H 0.16730 0.04830 -0.02240
H19 H 0.34100 0.14700 0.06060
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
W 1.37
|
1100294.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-26 16:26:23 +0200 (Fri, 26 Feb 2016) $
#$Revision: 177016 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100294.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_1100294
loop_
_publ_author_name
'Hollstein, Werner'
'Harms, Klaus'
'Marsch, Michael'
'Boche, Gernot'
_publ_section_title
;
X-Ray Structure Analysis of the Li~2~-Compound of Bis(trimethylsilyl)metnyl
Phenyl Sulfone; Structural Units of an \a-Sulfonyl- and a
Complex-Stabilizedortho-Sulfonyl-"Carbanion"
;
_journal_coden_ASTM ACIEAY
_journal_issue 12
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 1287
_journal_page_last 1288
_journal_paper_doi 10.1002/anie.198712871
_journal_volume 26
_journal_year 1987
_chemical_formula_sum 'C42 H84 Li4 O8 S2 Si4'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 112.66(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.195(3)
_cell_length_b 21.374(5)
_cell_length_c 12.619(3)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1100294
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.1314(1) 0.57394(6) 0.1192(1)
Si1 Si 0.3844(1) 0.59384(8) 0.3167(1)
Si2 Si 0.2969(2) 0.67408(8) 0.0829(1)
O1 O 0.1405(3) 0.5046(2) 0.1355(3)
O2 O 0.0523(3) 0.5887(2) -0.0038(3)
O3 O 0.2939(4) 0.3860(2) 0.1006(4)
O4 O 0.0195(5) 0.4153(2) 0.2792(4)
C1 C 0.0231(5) 0.5956(3) 0.1878(4)
C2 C 0.0524(5) 0.6477(3) 0.2592(5)
C3 C -0.0357(5) 0.6648(3) 0.3077(5)
C4 C -0.1478(6) 0.6300(3) 0.2806(5)
C5 C -0.1726(5) 0.5789(3) 0.2079(5)
C6 C -0.0895(5) 0.5585(3) 0.1556(5)
C7 C 0.2713(5) 0.6098(3) 0.1689(4)
C8 C 0.4148(6) 0.6650(3) 0.4100(5)
C9 C 0.3240(6) 0.5324(3) 0.3887(5)
C10 C 0.5481(5) 0.5681(3) 0.3225(5)
C11 C 0.4671(6) 0.7030(3) 0.1495(6)
C12 C 0.2753(7) 0.6508(4) -0.0664(5)
C13 C 0.1896(7) 0.7421(3) 0.0731(7)
C14 C 0.4098(7) 0.4227(4) 0.1423(7)
C15 C 0.3113(9) 0.3249(4) 0.0625(8)
C16 C 0.0693(8) 0.3510(4) 0.2880(8)
C17 C 0.0079(9) 0.4403(5) 0.3790(6)
C18 C 0.1994(9) 0.2872(4) 0.0388(9)
C19 C 0.511(1) 0.3959(8) 0.248(1)
C20 C -0.1225(8) 0.4266(5) 0.3800(7)
C21 C 0.2078(9) 0.3464(5) 0.3404(8)
Li1 Li 0.1407(9) 0.4391(5) 0.0293(8)
Li2 Li -0.0243(9) 0.4653(5) 0.1399(8)
H1 H 0.12950 0.67090 0.27410
H2 H -0.01850 0.69940 0.35840
H3 H -0.20890 0.64150 0.31240
H4 H -0.25040 0.55620 0.19270
H5 H 0.47350 0.65480 0.48530
H6 H 0.45080 0.69700 0.37930
H7 H 0.33550 0.67900 0.41260
H8 H 0.38580 0.52600 0.46440
H9 H 0.24420 0.54550 0.39160
H10 H 0.31120 0.49440 0.34660
H11 H 0.60400 0.56030 0.39990
H12 H 0.53840 0.53090 0.27870
H13 H 0.58380 0.60010 0.29150
H14 H 0.48360 0.71750 0.22490
H15 H 0.47940 0.73610 0.10470
H16 H 0.52480 0.66970 0.15290
H17 H 0.18960 0.63570 -0.10620
H18 H 0.28970 0.68600 -0.10550
H19 H 0.33540 0.61870 -0.06310
H20 H 0.20650 0.75760 0.14800
H21 H 0.10160 0.72940 0.03830
H22 H 0.20600 0.77400 0.02810
H23 H 0.32900 0.32860 -0.00490
H24 H 0.38240 0.30540 0.12120
H25 H 0.04080 0.33340 0.21310
H26 H 0.03440 0.32750 0.33330
H27 H 0.02020 0.48430 0.38070
H28 H 0.07210 0.42190 0.44500
H29 H 0.18120 0.28300 0.10600
H30 H 0.21420 0.24690 0.01400
H31 H 0.12780 0.30630 -0.02010
H32 H -0.13530 0.38260 0.37860
H33 H -0.18720 0.44490 0.31430
H34 H -0.12790 0.44360 0.44750
H35 H 0.23790 0.36320 0.41570
H36 H 0.24430 0.36920 0.29550
H37 H 0.23280 0.30370 0.34380
Li1B* Li -0.1407(9) 0.5609(5) -0.0293(8)
Li2B* Li 0.0243(9) 0.5347(5) -0.1399(8)
O2B* O -0.0523(3) 0.4113(2) 0.0038(3)
C6B* C 0.0895(5) 0.4415(3) -0.1556(5)
O1B* O -0.1405(3) 0.4954(2) -0.1355(3)
O3B* O -0.2939(4) 0.6140(2) -0.1006(4)
O4B* O -0.0195(5) 0.5847(2) -0.2792(4)
S1B* S -0.1314(1) 0.42606(6) -0.1192(1)
C1B* C -0.0231(5) 0.4044(3) -0.1878(4)
C5B* C 0.1726(5) 0.4211(3) -0.2079(5)
C14B* C -0.4098(7) 0.5773(4) -0.1423(7)
C15B* C -0.3113(9) 0.6751(4) -0.0625(8)
C16B* C -0.0693(8) 0.6490(4) -0.2880(8)
C17B* C -0.0079(9) 0.5597(5) -0.3790(6)
C7B* C -0.2713(5) 0.3902(3) -0.1689(4)
C2B* C -0.0524(5) 0.3523(3) -0.2592(5)
C4B* C 0.1478(6) 0.3700(3) -0.2806(5)
H4B* H 0.25040 0.44380 -0.19270
C19B* C -0.511(1) 0.6041(8) -0.248(1)
C18B* C -0.1994(9) 0.7128(4) -0.0388(9)
H23B* H -0.32900 0.67140 0.00490
H24B* H -0.38240 0.69460 -0.12120
C21B* C -0.2078(9) 0.6536(5) -0.3404(8)
H25B* H -0.04080 0.66660 -0.21310
H26B* H -0.03440 0.67250 -0.33330
C20B* C 0.1225(8) 0.5734(5) -0.3800(7)
H27B* H -0.02020 0.51570 -0.38070
H28B* H -0.07210 0.57810 -0.44500
Si1B* Si -0.3844(1) 0.40616(8) -0.3167(1)
Si2B* Si -0.2969(2) 0.32592(8) -0.0829(1)
C3B* C 0.0357(5) 0.3352(3) -0.3077(5)
H1B* H -0.12950 0.32910 -0.27410
H3B* H 0.20890 0.35850 -0.31240
H29B* H -0.18120 0.71700 -0.10600
H30B* H -0.21420 0.75310 -0.01400
H31B* H -0.12780 0.69370 0.02010
H35B* H -0.23790 0.63680 -0.41570
H36B* H -0.24430 0.63080 -0.29550
H37B* H -0.23280 0.69630 -0.34380
H32B* H 0.13530 0.61740 -0.37860
H33B* H 0.18720 0.55510 -0.31430
H34B* H 0.12790 0.55640 -0.44750
C8B* C -0.4148(6) 0.3350(3) -0.4100(5)
C9B* C -0.3240(6) 0.4676(3) -0.3887(5)
C10B* C -0.5481(5) 0.4319(3) -0.3225(5)
C11B* C -0.4671(6) 0.2970(3) -0.1495(6)
C12B* C -0.2753(7) 0.3492(4) 0.0664(5)
C13B* C -0.1896(7) 0.2579(3) -0.0731(7)
H2B* H 0.01850 0.30060 -0.35840
H5B* H -0.47350 0.34520 -0.48530
H6B* H -0.45080 0.30300 -0.37930
H7B* H -0.33550 0.32100 -0.41260
H8B* H -0.38580 0.47400 -0.46440
H9B* H -0.24420 0.45450 -0.39160
H10B* H -0.31120 0.50560 -0.34660
H11B* H -0.60400 0.43970 -0.39990
H12B* H -0.53840 0.46910 -0.27870
H13B* H -0.58380 0.39990 -0.29150
H14B* H -0.48360 0.28250 -0.22490
H15B* H -0.47940 0.26390 -0.10470
H16B* H -0.52480 0.33030 -0.15290
H17B* H -0.18960 0.36430 0.10620
H18B* H -0.28970 0.31400 0.10550
H19B* H -0.33540 0.38130 0.06310
H20B* H -0.20650 0.24240 -0.14800
H21B* H -0.10160 0.27060 -0.03830
H22B* H -0.20600 0.22600 -0.02810
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.10
O 0.68
S 1.02
Si 1.20
|
1100295.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 14:52:40 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176969 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100295.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_1100295
loop_
_publ_author_name
'D\"otz, Karl Heinz'
'Tiriliomis, Athanassios'
'Harms, Klaus'
'Regitz, Manfred'
'Annen, Ulrich'
_publ_section_title
;
Annelation of Carbene Ligands by \l^3^-Phosphaalkynes, an Entry to
Functionalized Phosphaarenes
;
_journal_coden_ASTM ACIEAY
_journal_issue 5
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 713
_journal_page_last 714
_journal_paper_doi 10.1002/anie.198807131
_journal_volume 27
_journal_year 1988
_chemical_formula_sum 'C21 H19 Cr O5 P'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 102.33
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.334(3)
_cell_length_b 11.834(1)
_cell_length_c 16.445(2)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C21 H19 Cr1 O5 P1'
_cod_database_code 1100295
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr1 Cr 0.18001(4) 0.27500(4) 0.91560(2)
P1 P -0.03950(6) 0.22400(6) 0.83271(4)
O1 O -0.0908(2) 0.2122(2) 0.9846(1)
O2 O 0.3005(2) 0.0626(2) 0.8184(1)
O3 O 0.4696(2) 0.3075(2) 0.9221(2)
O4 O 0.1126(2) 0.4998(2) 0.8348(1)
O5 O 0.1983(2) 0.4018(2) 1.0746(1)
C1 C 0.0993(2) 0.1735(2) 0.7967(1)
C2 C 0.1974(2) 0.1084(2) 0.8476(1)
C3 C 0.2064(2) 0.0829(2) 0.9342(1)
C4 C 0.3155(3) 0.0118(2) 0.9737(2)
C5 C 0.3318(3) -0.0185(2) 1.0537(2)
C6 C 0.2477(3) 0.0239(2) 1.1054(2)
C7 C 0.2763(3) -0.0034(3) 1.1908(2)
C8 C 0.2017(3) 0.0409(3) 1.2428(2)
C9 C 0.0979(3) 0.1124(3) 1.2112(2)
C10 C 0.0667(3) 0.1400(3) 1.1276(2)
C11 C 0.1404(2) 0.0951(2) 1.0716(2)
C12 C 0.1134(2) 0.1211(2) 0.9811(1)
C13 C -0.0012(2) 0.1818(2) 0.9376(1)
C14 C 0.1011(3) 0.1980(2) 0.7038(1)
C15 C 0.3584(3) 0.2955(2) 0.9199(2)
C16 C 0.2329(3) 0.2524(2) 0.6928(2)
C17 C 0.1402(2) 0.4120(2) 0.8648(2)
C18 C 0.1935(3) 0.3515(2) 1.0139(2)
C19 C -0.0081(3) 0.2826(3) 0.6659(2)
C20 C 0.0719(3) 0.0859(3) 0.6547(2)
C21 C -0.1876(3) 0.2961(3) 0.9532(2)
H1 H 0.304(3) 0.067(3) 0.779(2)
H2 H 0.37700 -0.01400 0.94200
H3 H 0.40100 -0.06900 1.07700
H4 H 0.34800 -0.05300 1.21200
H5 H 0.22200 0.02200 1.30000
H6 H 0.04700 0.14400 1.24800
H7 H -0.00500 0.18900 1.10700
H8 H 0.30400 0.20300 0.71400
H9 H 0.23000 0.26600 0.63500
H10 H 0.24500 0.32200 0.72200
H11 H 0.00500 0.35100 0.69600
H12 H -0.00600 0.29700 0.60900
H13 H -0.09200 0.25200 0.66900
H14 H -0.01300 0.05900 0.65900
H15 H 0.07300 0.09900 0.59800
H16 H 0.13700 0.03100 0.67700
H17 H -0.24000 0.27100 0.90200
H18 H -0.24300 0.30900 0.99200
H19 H -0.14400 0.36500 0.94500
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cr 1.35
O 0.68
P 1.05
|
1100296.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 12:11:04 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177986 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100296.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_1100296
loop_
_publ_author_name
'Boche, Gernot'
'Harms, Klaus'
'Marsch, Michael'
_publ_section_title
;
X-ray structure determination of
[1-cyano-2,.2-dimtheylcyclopropyllithium·tetrahydrofuran]~\\infty ~:
a tetrahedral anionic \a-cyano carbon atom
;
_journal_coden_ASTM JACSAT
_journal_issue 20
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 6925
_journal_page_last 6926
_journal_paper_doi 10.1021/ja00228a073
_journal_volume 110
_journal_year 1988
_chemical_formula_sum 'C10 H16 Li N O'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 93.18(2)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 11.493(3)
_cell_length_b 9.567(2)
_cell_length_c 19.636(3)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C10 H16 Li1 N1 O1'
_cod_database_code 1100296
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.16608(33) 0.09063(44) 0.04698(19)
N2 N 0.34034(35) -0.03993(46) -0.05106(20)
C1 C -0.02790(39) 0.08153(52) 0.10608(23)
C2 C -0.02943(40) 0.04770(55) 0.18061(24)
C3 C -0.05805(44) 0.19124(53) 0.15838(25)
C4 C 0.08280(41) 0.02703(61) 0.22357(24)
C5 C -0.12527(41) -0.04982(56) 0.20134(25)
C6 C 0.08034(48) 0.09186(51) 0.07718(24)
C7 C 0.46849(39) 0.10488(51) 0.10513(24)
C8 C 0.46886(42) 0.17738(51) 0.17285(24)
C9 C 0.43416(39) 0.02877(51) 0.16968(23)
C10 C 0.58233(39) 0.21101(56) 0.21244(25)
C11 C 0.37570(42) 0.28757(52) 0.18066(27)
C12 C 0.42444(49) -0.06830(51) -0.07871(24)
O1 O 0.16990(32) -0.23957(37) 0.02285(17)
C13 C 0.06732(54) -0.31093(66) 0.03778(33)
C14 C 0.09172(59) -0.39556(77) 0.09799(37)
C15 C 0.20440(69) -0.35519(83) 0.12576(35)
C16 C 0.25389(53) -0.26478(71) 0.07725(34)
O2 O 0.33915(46) 0.29007(48) -0.03062(22)
C17 C 0.2619(19) 0.3282(32) -0.0851(14)
C18 C 0.3473(22) 0.4147(16) -0.13031(54)
C19 C 0.4244(21) 0.4556(41) -0.0799(22)
C20 C 0.4314(18) 0.3641(30) -0.0298(13)
Li1 Li 0.33514(69) 0.12059(92) 0.02377(41)
Li2 Li 0.16808(66) -0.06605(88) -0.02979(41)
Li2B Li -0.16808(66) 0.06605(88) 0.02979(41)
C12B* C 0.57556(49) 0.06830(51) 0.07871(24)
C7B* C 0.53151(39) -0.10488(51) -0.10513(24)
C1B C 0.02790(39) -0.08153(52) -0.10608(23)
N1B N -0.16608(33) -0.09063(44) -0.04698(19)
N2B N -0.34034(35) 0.03993(46) 0.05106(20)
O1B O -0.16990(32) 0.23957(37) -0.02285(17)
N2B* N 0.65966(35) 0.03993(46) 0.05106(20)
C8B* C 0.53114(42) -0.17738(51) -0.17285(24)
C9B* C 0.56584(39) -0.02877(51) -0.16968(23)
Li1B* Li 0.66486(69) -0.12059(92) -0.02377(41)
C2B C 0.02943(40) -0.04770(55) -0.18061(24)
C3B C 0.05805(44) -0.19124(53) -0.15838(25)
C6B C -0.08034(48) -0.09186(51) -0.07718(24)
Li1B Li -0.33514(69) -0.12059(92) -0.02377(41)
C12B C -0.42444(49) 0.06830(51) 0.07871(24)
C13B C -0.06732(54) 0.31093(66) -0.03778(33)
C16B C -0.25389(53) 0.26478(71) -0.07725(34)
C10B* C 0.41767(39) -0.21101(56) -0.21244(25)
C11B* C 0.62430(42) -0.28757(52) -0.18066(27)
N1B* N 0.83392(33) -0.09063(44) -0.04698(19)
O2B* O 0.66085(46) -0.29007(48) 0.03062(22)
C4B C -0.08280(41) -0.02703(61) -0.22357(24)
C5B C 0.12527(41) 0.04982(56) -0.20134(25)
C14B C -0.09172(59) 0.39556(77) -0.09799(37)
C15B C -0.20440(69) 0.35519(83) -0.12576(35)
C17B* C 0.7381(19) -0.3282(32) 0.0851(14)
C20B* C 0.5686(18) -0.3641(30) 0.0298(13)
C18B* C 0.6527(22) -0.4147(16) 0.13031(54)
C19B* C 0.5756(21) -0.4556(41) 0.0799(22)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.75
Li 1.08
N 0.68
O 0.68
|
1100297.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 09:57:42 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176930 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100297.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_1100297
loop_
_publ_author_name
'Reetz, M. T.'
'Drewes, M. W.'
'Harms, K.'
'Reif, W.'
_publ_section_title
;
Stereoselective cyanohydrin-forming reactions of chiral \a-amino aldehydes
;
_journal_coden_ASTM TELEAY
_journal_issue 27
_journal_name_full 'Tetrahedron Letters'
_journal_page_first 3295
_journal_page_last 3298
_journal_paper_doi 10.1016/0040-4039(88)85144-X
_journal_volume 29
_journal_year 1988
_chemical_formula_sum 'C24 H24 N2 O'
_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 96.30(1)
_cell_angle_beta 105.52(1)
_cell_angle_gamma 106.17(1)
_cell_formula_units_Z 2
_cell_length_a 8.225(2)
_cell_length_b 10.598(2)
_cell_length_c 12.754(2)
_cod_original_formula_sum 'C24 H24 N2 O1'
_cod_database_code 1100297
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
O1 O 0.2287(2) 0.0840(1) 0.0650(1)
N1 N 0.1827(2) 0.3217(2) 0.1238(1)
N2 N 0.4923(3) 0.2786(2) -0.0543(2)
C1 C 0.3607(3) 0.2257(2) -0.0405(2)
C2 C 0.1917(2) 0.1544(2) -0.0211(2)
C3 C 0.0918(2) 0.2496(2) 0.0082(2)
C4 C 0.0558(3) 0.3382(2) -0.0772(2)
C5 C -0.0511(2) 0.2641(2) -0.1944(2)
C6 C 0.0089(3) 0.2971(2) -0.2820(2)
C7 C -0.0913(3) 0.2347(3) -0.3905(2)
C8 C -0.2520(3) 0.1357(3) -0.4122(2)
C9 C -0.3113(3) 0.0999(3) -0.3249(2)
C10 C -0.2125(3) 0.1638(2) -0.2166(2)
C11 C 0.3309(3) 0.4469(2) 0.1393(2)
C12 C 0.4657(3) 0.4782(2) 0.2528(2)
C13 C 0.5030(3) 0.5955(3) 0.3267(2)
C14 C 0.6306(4) 0.6245(3) 0.4290(2)
C15 C 0.7210(4) 0.5377(3) 0.4600(2)
C16 C 0.6861(4) 0.4205(3) 0.3867(2)
C17 C 0.5586(3) 0.3915(3) 0.2836(2)
C18 C 0.0576(3) 0.3471(2) 0.1807(2)
C19 C -0.0451(2) 0.2247(2) 0.2122(2)
C20 C 0.0417(3) 0.1657(2) 0.2903(2)
C21 C -0.0538(3) 0.0557(2) 0.3237(2)
C22 C -0.2346(3) 0.0046(3) 0.2781(2)
C23 C -0.3211(3) 0.0611(3) 0.1997(2)
C24 C -0.2280(3) 0.1699(2) 0.1664(2)
H1 H 0.11800 0.09500 -0.08900
H2 H -0.02600 0.19800 0.00400
H3 H 0.16800 0.39300 -0.07800
H4 H -0.00600 0.39300 -0.05300
H5 H 0.12200 0.36300 -0.26700
H6 H -0.05000 0.26100 -0.45000
H7 H -0.32000 0.09200 -0.48700
H8 H -0.42200 0.03100 -0.34000
H9 H -0.25400 0.13800 -0.15700
H10 H 0.28400 0.51900 0.13100
H11 H 0.38800 0.43700 0.08400
H12 H 0.44100 0.65700 0.30500
H13 H 0.65500 0.70500 0.48000
H14 H 0.80800 0.55800 0.53100
H15 H 0.74900 0.36000 0.40700
H16 H 0.53400 0.31100 0.23200
H17 H -0.02500 0.38000 0.13300
H18 H 0.12400 0.41300 0.24600
H19 H 0.16800 0.20100 0.32100
H20 H 0.00800 0.01600 0.37700
H21 H -0.29900 -0.07000 0.30200
H22 H -0.44700 0.02400 0.16800
H23 H -0.29000 0.20800 0.11100
H24 H 0.241(3) 0.148(2) 0.126(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100298.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 12:22:08 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178075 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100298.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_1100298
loop_
_publ_author_name
'D\"otz, Karl Heinz'
'Erben, Hans-Georg'
'Staudacher, Wolfgang'
'Harms, Klaus'
'M\"uller, Gerhard'
'Riede, J\"urgen'
_publ_section_title
;
Reaktionen von Komplexliganden: XXXIV. Tetracarbonyl-Carben-Chelatkomplexe
des Chroms, Molybd\"ans und Wolframs
;
_journal_coden_ASTM JORCAI
_journal_issue 1-3
_journal_name_full 'Journal of Organometallic Chemistry'
_journal_page_first 177
_journal_page_last 191
_journal_paper_doi 10.1016/0022-328x(88)89020-x
_journal_volume 355
_journal_year 1988
_chemical_formula_sum 'C17 H13 Cr N O6'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 98.60(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.786(1)
_cell_length_b 10.649(1)
_cell_length_c 16.435(2)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C17 H13 Cr1 N1 O6'
_cod_database_code 1100298
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr1 Cr 0.2055(1) 0.2290(1) 0.1248(1)
O1 O 0.1375(2) 0.3345(2) 0.0129(1)
O2 O 0.5953(2) 0.1516(2) 0.1996(1)
O3 O 0.3880(3) 0.0537(3) 0.0426(2)
O4 O 0.3012(3) 0.0766(2) 0.2742(2)
O5 O -0.0225(3) 0.0353(2) 0.0914(2)
O6 O 0.0491(2) 0.3646(2) 0.2438(1)
N1 N 0.4545(2) 0.4029(2) 0.1873(1)
C1 C 0.3449(3) 0.3750(3) 0.1333(2)
C2 C 0.3190(3) 0.4688(3) 0.0651(2)
C3 C 0.3914(3) 0.5801(3) 0.0594(2)
C4 C 0.3565(4) 0.6621(3) -0.0057(2)
C5 C 0.2478(4) 0.6326(3) -0.0665(2)
C6 C 0.1736(4) 0.5234(3) -0.0636(2)
C7 C 0.2090(3) 0.4434(3) 0.0031(2)
C8 C 0.0402(4) 0.2905(3) -0.0563(2)
C9 C 0.5038(3) 0.3329(3) 0.2628(2)
C10 C 0.6219(3) 0.2507(3) 0.2530(2)
C11 C 0.7573(3) 0.2515(3) 0.2844(2)
C12 C 0.8188(3) 0.1470(3) 0.2501(2)
C13 C 0.7493(4) 0.0914(3) 0.1997(2)
C14 C 0.3202(4) 0.1248(3) 0.0699(2)
C15 C 0.2666(3) 0.1377(3) 0.2149(2)
C16 C 0.0620(4) 0.1118(3) 0.1012(2)
C17 C 0.1040(3) 0.3187(3) 0.1944(2)
H1 H 0.52260 0.48300 0.17860
H2 H 0.48240 0.59800 0.10030
H3 H 0.41150 0.74200 -0.00880
H4 H 0.22490 0.69180 -0.11690
H5 H 0.08810 0.50690 -0.10830
H6 H 0.53390 0.38380 0.30830
H7 H 0.43190 0.27950 0.28820
H8 H 0.80490 0.31530 0.32400
H9 H 0.91250 0.12770 0.26080
H10 H 0.71680 0.02260 0.16500
H11 H -0.02410 0.36440 -0.06490
H12 H 0.01960 0.20740 -0.03910
H13 H 0.09830 0.28490 -0.10060
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cr 1.35
N 0.68
O 0.68
|
1100299.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 12:22:08 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178075 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100299.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_1100299
loop_
_publ_author_name
'D\"otz, Karl Heinz'
'Erben, Hans-Georg'
'Staudacher, Wolfgang'
'Harms, Klaus'
'M\"uller, Gerhard'
'Riede, J\"urgen'
_publ_section_title
;
Reaktionen von Komplexliganden: XXXIV. Tetracarbonyl-Carben-Chelatkomplexe
des Chroms, Molybd\"ans und Wolframs
;
_journal_coden_ASTM JORCAI
_journal_issue 1-3
_journal_name_full 'Journal of Organometallic Chemistry'
_journal_page_first 177
_journal_page_last 191
_journal_paper_doi 10.1016/0022-328x(88)89020-x
_journal_volume 355
_journal_year 1988
_chemical_formula_sum 'C13 H10 Cr O5 S'
_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 73.08(2)
_cell_angle_beta 72.89(2)
_cell_angle_gamma 77.19(2)
_cell_formula_units_Z 2
_cell_length_a 7.477(1)
_cell_length_b 9.591(1)
_cell_length_c 11.090(1)
_cod_original_formula_sum 'C13 H10 Cr1 O5 S1'
_cod_database_code 1100299
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
Cr1 Cr 0.16493(5) 0.79857(3) 0.23386(3)
S1 S 0.16385(8) 0.54468(6) 0.25034(5)
O1 O 0.4879(2) 0.7607(2) 0.3657(2)
O2 O 0.4550(3) 0.8468(2) -0.0261(2)
O3 O -0.1107(3) 0.8077(2) 0.4947(2)
O4 O -0.1619(3) 0.8711(2) 0.1069(2)
O5 O 0.1325(3) 1.1214(2) 0.2117(2)
C1 C 0.3944(3) 0.4685(2) 0.2695(2)
C2 C 0.4782(3) 0.3270(2) 0.2569(2)
C3 C 0.6568(4) 0.2753(2) 0.2757(2)
C4 C 0.7502(3) 0.3597(2) 0.3124(2)
C5 C 0.6655(3) 0.4986(2) 0.3278(2)
C6 C 0.4867(3) 0.5567(2) 0.3040(2)
C7 C 0.3900(3) 0.7097(2) 0.3101(2)
C8 C 0.4392(5) 0.9106(3) 0.3802(3)
C9 C 0.1754(4) 0.5125(3) 0.0955(2)
C10 C 0.3439(3) 0.8256(2) 0.0702(2)
C11 C -0.0061(3) 0.7970(2) 0.3983(2)
C12 C -0.0382(4) 0.8442(3) 0.1546(2)
C13 C 0.1516(3) 0.9958(2) 0.2211(2)
H1 H 0.4117(3) 0.2663(2) 0.2354(2)
H2 H 0.7177(4) 0.1796(2) 0.2632(2)
H3 H 0.8740(3) 0.3214(2) 0.3271(2)
H4 H 0.7294(3) 0.5559(2) 0.3551(2)
H5 H 0.5193(5) 0.9202(3) 0.4301(3)
H6 H 0.3092(5) 0.9264(3) 0.4272(3)
H7 H 0.4586(5) 0.9824(3) 0.2984(3)
H8 H 0.0548(4) 0.5587(3) 0.0781(2)
H9 H 0.1901(4) 0.4086(3) 0.1026(2)
H10 H 0.2744(4) 0.5543(3) 0.0258(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cr 1.35
O 0.68
S 1.02
|
1100300.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-26 14:56:19 +0200 (Fri, 26 Feb 2016) $
#$Revision: 177008 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100300.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_1100300
loop_
_publ_author_name
'Buchholz, Stefan'
'Harms, Klaus'
'Marsch, Michael'
'Massa, Werner'
'Boche, Gernot'
_publ_section_title
;
Model of a Solvent-Shared Ion Pair with N--H⋯C Hydrogen Bonds
between Amine and Carbanion-Crystal Structure of
[Fluorenyllithium·2 Ethylenediamine]~\\infty ~
;
_journal_coden_ASTM ACIEAY
_journal_issue 1
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 72
_journal_page_last 73
_journal_paper_doi 10.1002/anie.198900721
_journal_volume 28
_journal_year 1989
_chemical_formula_sum 'C17 H25 Li N4'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 104.11(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.724(3)
_cell_length_b 8.561(2)
_cell_length_c 13.267(3)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C17 H25 Li1 N4'
_cod_database_code 1100300
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.2037(2) 0.1374(3) 0.3467(2)
N2 N 0.2951(2) 0.3394(3) 0.1333(2)
N3 N 0.1262(2) -0.0666(3) 0.5094(2)
N4 N 0.3732(2) -0.0652(3) 0.4855(2)
C1 C 0.2722(2) 0.1998(4) 0.2915(2)
C2 C 0.2275(2) 0.2662(4) 0.1848(2)
C3 C 0.0424(2) 0.0319(4) 0.4831(2)
C4 C 0.4558(2) 0.0357(4) 0.5098(2)
Li1 Li 0.2483(3) 0.0401(6) 0.4930(3)
H1 H 0.175(2) 0.045(4) 0.312(2)
H2 H 0.161(2) 0.214(4) 0.343(2)
H3 H 0.324(2) 0.427(4) 0.168(2)
H4 H 0.340(2) 0.264(4) 0.134(2)
H5 H 0.140(2) -0.101(4) 0.573(3)
H6 H 0.112(2) -0.165(4) 0.477(2)
H7 H 0.388(2) -0.155(4) 0.522(2)
H8 H 0.361(2) -0.105(4) 0.421(2)
H9 H 0.315(2) 0.291(4) 0.339(2)
H10 H 0.314(2) 0.105(4) 0.287(2)
H11 H 0.191(2) 0.177(4) 0.140(2)
H12 H 0.185(2) 0.355(4) 0.190(2)
H13 H 0.440(2) 0.146(4) 0.474(2)
H14 H 0.472(2) 0.062(4) 0.586(2)
H15 H 0.058(2) 0.142(4) 0.510(2)
H16 H 0.020(2) 0.045(4) 0.403(2)
C5 C 0.1930(2) 0.7947(4) 0.2145(2)
C6 C 0.2875(2) 0.7521(4) 0.2394(2)
C7 C 0.3642(3) 0.7979(5) 0.1982(3)
C8 C 0.4502(3) 0.7343(5) 0.2377(3)
C9 C 0.4671(3) 0.6260(5) 0.3181(3)
C10 C 0.3943(2) 0.5793(4) 0.3621(3)
C11 C 0.3056(2) 0.6404(4) 0.3230(2)
C12 C 0.2174(2) 0.6145(4) 0.3483(2)
C13 C 0.1907(2) 0.5155(4) 0.4212(2)
C14 C 0.0978(3) 0.5092(4) 0.4237(2)
C15 C 0.0307(2) 0.6011(4) 0.3576(2)
C16 C 0.0543(2) 0.7016(4) 0.2873(2)
C17 C 0.1487(2) 0.7086(4) 0.2809(2)
H17 H 0.158(2) 0.862(4) 0.160(2)
H18 H 0.353(2) 0.879(4) 0.143(2)
H19 H 0.498(2) 0.775(4) 0.214(2)
H20 H 0.530(2) 0.585(4) 0.346(2)
H21 H 0.411(2) 0.492(4) 0.429(2)
H22 H 0.242(2) 0.454(4) 0.466(2)
H23 H 0.080(2) 0.436(4) 0.468(2)
H24 H -0.037(2) 0.597(4) 0.355(2)
H25 H 0.005(2) 0.775(4) 0.241(2)
Li1C* Li 0.2483(3) 0.4599(6) -0.0070(3)
N2C* N 0.2951(2) 0.1606(3) 0.6333(2)
C3B* C -0.0424(2) -0.0319(4) 0.5169(2)
C4B* C 0.5442(2) -0.0357(4) 0.4902(2)
N1C* N 0.2037(2) 0.3626(3) -0.1533(2)
N3C* N 0.1262(2) 0.5666(3) 0.0094(2)
N4C* N 0.3732(2) 0.5652(3) -0.0145(2)
C2C* C 0.2275(2) 0.2338(4) 0.6848(2)
H3C* H 0.324(2) 0.073(4) 0.668(2)
H4C* H 0.340(2) 0.236(4) 0.634(2)
N3B* N -0.1262(2) 0.0666(3) 0.4906(2)
H15B* H -0.058(2) -0.142(4) 0.490(2)
H16B* H -0.020(2) -0.045(4) 0.597(2)
N4B* N 0.6268(2) 0.0652(3) 0.5145(2)
H13B* H 0.560(2) -0.146(4) 0.526(2)
H14B* H 0.528(2) -0.062(4) 0.414(2)
C1C* C 0.2722(2) 0.3002(4) -0.2085(2)
H1C* H 0.175(2) 0.455(4) -0.188(2)
H2C* H 0.161(2) 0.286(4) -0.157(2)
C3C* C 0.0424(2) 0.4681(4) -0.0169(2)
H5C* H 0.140(2) 0.601(4) 0.073(3)
H6C* H 0.112(2) 0.665(4) -0.023(2)
C4C* C 0.4558(2) 0.4643(4) 0.0098(2)
H7C* H 0.388(2) 0.655(4) 0.022(2)
H8C* H 0.361(2) 0.605(4) -0.079(2)
C1C** C 0.2722(2) 0.3002(4) 0.7915(2)
H11C* H 0.191(2) 0.323(4) 0.640(2)
H12C* H 0.185(2) 0.145(4) 0.690(2)
Li1B* Li -0.2483(3) -0.0401(6) 0.5070(3)
H5B* H -0.140(2) 0.101(4) 0.427(3)
H6B* H -0.112(2) 0.165(4) 0.523(2)
Li1B** Li 0.7517(3) -0.0401(6) 0.5070(3)
H7B* H 0.612(2) 0.155(4) 0.478(2)
H8B* H 0.639(2) 0.105(4) 0.579(2)
C2C** C 0.2275(2) 0.2338(4) -0.3152(2)
H9C* H 0.315(2) 0.209(4) -0.161(2)
H10C* H 0.314(2) 0.395(4) -0.213(2)
C3A C -0.0424(2) 0.5319(4) 0.0169(2)
H15C* H 0.058(2) 0.358(4) 0.010(2)
H16C* H 0.020(2) 0.455(4) -0.097(2)
C4A* C 0.5442(2) 0.5357(4) -0.0098(2)
H13C* H 0.440(2) 0.354(4) -0.026(2)
H14C* H 0.472(2) 0.438(4) 0.086(2)
N1B* N -0.2037(2) -0.1374(3) 0.6533(2)
N2A* N -0.2951(2) -0.1606(3) 0.3667(2)
N4B** N -0.3732(2) 0.0652(3) 0.5145(2)
N3A N -0.1262(2) 0.4334(3) -0.0094(2)
H15A H -0.058(2) 0.642(4) -0.010(2)
H16A H -0.020(2) 0.545(4) 0.097(2)
N4A* N 0.6268(2) 0.4348(3) 0.0145(2)
H13A* H 0.560(2) 0.646(4) 0.026(2)
H14A* H 0.528(2) 0.562(4) -0.086(2)
C1B* C -0.2722(2) -0.1998(4) 0.7085(2)
H1B* H -0.175(2) -0.045(4) 0.688(2)
H2B* H -0.161(2) -0.214(4) 0.657(2)
C2A* C -0.2275(2) -0.2338(4) 0.3152(2)
H3A* H -0.324(2) -0.073(4) 0.332(2)
H4A* H -0.340(2) -0.236(4) 0.366(2)
Li1A Li -0.2483(3) 0.5401(6) 0.0070(3)
H5A H -0.140(2) 0.399(4) -0.073(3)
H6A H -0.112(2) 0.335(4) 0.023(2)
Li1A* Li 0.7517(3) 0.5401(6) 0.0070(3)
H7A* H 0.612(2) 0.345(4) -0.022(2)
H8A* H 0.639(2) 0.395(4) 0.079(2)
C2B* C -0.2275(2) -0.2662(4) 0.8152(2)
H9B* H -0.315(2) -0.291(4) 0.661(2)
H10B* H -0.314(2) -0.105(4) 0.713(2)
C1A* C -0.2722(2) -0.3002(4) 0.2085(2)
H11A* H -0.191(2) -0.323(4) 0.360(2)
H12A* H -0.185(2) -0.145(4) 0.310(2)
N1A N -0.2037(2) 0.6374(3) 0.1533(2)
N2B* N -0.2951(2) 0.6606(3) -0.1333(2)
N4A N -0.3732(2) 0.4348(3) 0.0145(2)
N2B** N -0.2951(2) -0.3394(3) 0.8667(2)
H11B* H -0.191(2) -0.177(4) 0.860(2)
H12B* H -0.185(2) -0.355(4) 0.810(2)
N1A* N -0.2037(2) -0.3626(3) 0.1533(2)
H9A* H -0.315(2) -0.209(4) 0.161(2)
H10A* H -0.314(2) -0.395(4) 0.213(2)
C1A C -0.2722(2) 0.6998(4) 0.2085(2)
H1A H -0.175(2) 0.545(4) 0.188(2)
H2A H -0.161(2) 0.714(4) 0.157(2)
C2B** C -0.2275(2) 0.7338(4) -0.1848(2)
H3B* H -0.324(2) 0.573(4) -0.168(2)
H4B* H -0.340(2) 0.736(4) -0.134(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.12
N 0.68
|
1100301.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 10:50:34 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177366 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100301.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_1100301
loop_
_publ_author_name
'Buchholz, Stefan'
'Harms, Klaus'
'Massa, Werner'
'Boche, Gernot'
_publ_section_title
;
Hydrogen Bonds between an NH~4~^⊕^ Ion and a Carbanion---Crystal
Structure of Ammonium 1,2,4-Tricyanocyclopentadienide
;
_journal_coden_ASTM ACIEAY
_journal_issue 1
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 73
_journal_page_last 75
_journal_paper_doi 10.1002/anie.198900731
_journal_volume 28
_journal_year 1989
_chemical_formula_sum 'C8 H6 N4'
_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 12.941(2)
_cell_length_b 9.450(1)
_cell_length_c 6.459(1)
_cod_database_code 1100301
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2+z
3 x,1/2-y,z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-1/2-z
7 -x,-1/2+y,-z
8 -1/2+x,y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.5379(2) 0.75000 0.9547(4)
H1 H 0.575(3) 0.75000 1.085(5)
H2 H 0.465(3) 0.75000 0.993(5)
H3 H 0.549(2) 0.829(2) 0.881(3)
N2 N 0.3300(2) 0.25000 0.6804(3)
N3 N 0.0705(1) 0.0224(2) -0.2401(2)
C1 C 0.1399(1) 0.1744(2) 0.0596(3)
C2 C 0.1896(1) 0.1278(2) 0.2377(3)
C3 C 0.2208(2) 0.25000 0.3481(4)
C4 C 0.1005(1) 0.0892(2) -0.1033(3)
C5 C 0.2804(2) 0.25000 0.5330(4)
H4 H 0.202(2) 0.028(2) 0.283(3)
H3B* H 0.549(2) 0.671(2) 0.881(3)
C2B C 0.1896(1) 0.3722(2) 0.2377(3)
C1B C 0.1399(1) 0.3256(2) 0.0596(3)
H4B H 0.202(2) 0.472(2) 0.283(3)
C4B C 0.1005(1) 0.4108(2) -0.1033(3)
N3B N 0.0705(1) 0.4776(2) -0.2401(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
|
1100302.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 23:57:19 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177999 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100302.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_1100302
loop_
_publ_author_name
'D\"otz, Karl Heinz'
'Erben, Hans-Georg'
'Harms, Klaus'
_publ_section_title
;
Aminocarbene annulation by alkynes: a regio- and diastereo-selective
route to indanone complexes
;
_journal_coden_ASTM JCCCAT
_journal_issue 11
_journal_name_full
;
Journal of the Chemical Society, Chemical Communications
;
_journal_page_first 692
_journal_page_last 693
_journal_paper_doi 10.1039/c39890000692
_journal_year 1989
_chemical_formula_sum 'C19 H22 Cr O5'
_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'
_cell_angle_alpha 90
_cell_angle_beta 107.86(2)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 22.736(5)
_cell_length_b 6.809(1)
_cell_length_c 25.373(10)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C19 H22 Cr1 O5'
_cod_database_code 1100302
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr1 Cr 0.32045(3) 0.4921(1) 0.11519(2)
O1 O 0.2045(1) 0.7717(4) 0.1254(1)
O2 O 0.2926(1) 0.8450(5) 0.2365(1)
O3 O 0.3150(2) 0.8716(5) 0.0553(1)
O4 O 0.3643(2) 0.3149(5) 0.0263(1)
O5 O 0.4528(2) 0.5710(6) 0.1793(1)
C1 C 0.2319(2) 0.5918(7) 0.1303(2)
C2 C 0.2194(2) 0.4479(6) 0.0881(2)
C3 C 0.2486(2) 0.2662(7) 0.0977(2)
C4 C 0.2913(2) 0.2196(6) 0.1497(2)
C5 C 0.3049(2) 0.3604(6) 0.1910(2)
C6 C 0.3446(2) 0.3395(6) 0.2502(2)
C7 C 0.3512(2) 0.5513(6) 0.2717(2)
C8 C 0.3044(2) 0.6762(7) 0.2302(2)
C9 C 0.2780(2) 0.5496(5) 0.1811(2)
C10 C 0.4048(2) 0.2228(7) 0.2600(2)
C11 C 0.4304(2) 0.1666(8) 0.3218(2)
C12 C 0.4857(3) 0.0448(8) 0.3334(2)
C13 C 0.5114(3) -0.0240(9) 0.3939(3)
C14 C 0.4713(3) -0.185(1) 0.4091(3)
C15 C 0.1589(2) 0.8167(8) 0.0740(2)
C16 C 0.4016(2) 0.5394(7) 0.1550(2)
C17 C 0.3469(2) 0.3808(7) 0.0615(2)
C18 C 0.3182(2) 0.7242(6) 0.0796(2)
C19 C 0.4998(4) -0.290(1) 0.4569(3)
H1 H 0.1903(2) 0.4759(6) 0.0525(2)
H2 H 0.2397(2) 0.1707(7) 0.0684(2)
H3 H 0.3104(2) 0.0925(6) 0.1563(2)
H4 H 0.3258(2) 0.2561(6) 0.2711(2)
H5 H 0.3921(2) 0.5985(6) 0.2758(2)
H6 H 0.3435(2) 0.5564(6) 0.3069(2)
H7 H 0.3968(2) 0.1058(7) 0.2379(2)
H8 H 0.4346(2) 0.3020(7) 0.2499(2)
H9 H 0.3991(2) 0.0954(8) 0.3321(2)
H10 H 0.4404(2) 0.2847(8) 0.3434(2)
H11 H 0.4759(3) -0.0694(8) 0.3101(2)
H12 H 0.5173(3) 0.1192(8) 0.3245(2)
H13 H 0.5522(3) -0.0760(9) 0.3997(3)
H14 H 0.5136(3) 0.0871(9) 0.4177(3)
H15 H 0.4585(3) -0.275(1) 0.3787(3)
H16 H 0.4357(3) -0.122(1) 0.4142(3)
H17 H 0.1467(2) 0.9465(8) 0.0811(2)
H18 H 0.1240(2) 0.7301(8) 0.0666(2)
H19 H 0.1739(2) 0.8196(8) 0.0425(2)
H20 H 0.4715(4) -0.386(1) 0.4631(3)
H21 H 0.5125(4) -0.203(1) 0.4880(3)
H22 H 0.5354(4) -0.356(1) 0.4525(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cr 1.35
O 0.68
|
1100303.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 11:20:53 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177400 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100303.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_1100303
loop_
_publ_author_name
'Zarges, Wolfgang'
'Marsch, Michael'
'Harms, Klaus'
'Boche, Gernot'
_publ_section_title
;
X-Ray Structure Analysis of \a-Lithiophenylacetonitrile · Lithium
Diisopropyl amide · 2 Tetramethylethylenediamine---a
"Quasi-Dianion Complex"
;
_journal_coden_ASTM ACIEAY
_journal_issue 10
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 1392
_journal_page_last 1394
_journal_paper_doi 10.1002/anie.198913921
_journal_volume 28
_journal_year 1989
_chemical_formula_sum 'C26 H52 Li2 N6'
_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 77.24(2)
_cell_angle_beta 73.47(1)
_cell_angle_gamma 87.16(2)
_cell_formula_units_Z 2
_cell_length_a 9.968(2)
_cell_length_b 11.966(3)
_cell_length_c 14.171(2)
_cod_database_code 1100303
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
N1 N 0.29376(43) 0.77557(36) 0.33015(29)
N2 N 0.18448(37) 0.72886(31) 0.15589(26)
N3 N 0.18920(46) 1.03750(31) 0.22855(30)
N4 N -0.04957(42) 0.87868(36) 0.35069(31)
N5 N 0.55711(47) 0.65410(46) 0.16677(44)
N6 N 0.36618(59) 0.49416(36) 0.33397(35)
C1 C 0.40097(53) 0.83449(44) 0.45603(42)
H1 H 0.4928(42) 0.8815(32) 0.4286(29)
C2 C 0.34345(54) 0.80256(41) 0.38769(42)
C3 C 0.34168(56) 0.8029(4) 0.56304(38)
C4 C 0.22453(53) 0.73017(36) 0.60721(39)
H2 H 0.18251(53) 0.69882(36) 0.56543(39)
C5 C 0.16908(58) 0.70318(40) 0.71120(45)
H3 H 0.08661(58) 0.65546(40) 0.74040(45)
C6 C 0.22998(76) 0.74370(51) 0.77357(43)
H4 H 0.19246(76) 0.72246(51) 0.84550(43)
C7 C 0.34525(73) 0.81482(50) 0.73072(52)
H5 H 0.38666(73) 0.84561(50) 0.77315(52)
C8 C 0.40213(54) 0.84255(40) 0.62769(46)
H6 H 0.48491(54) 0.89002(40) 0.59958(46)
C9 C 0.07250(55) 0.64662(44) 0.17243(37)
H7 H -0.00284(55) 0.68864(44) 0.15210(37)
C10 C 0.02840(52) 0.58758(38) 0.28410(33)
H8 H -0.04546(52) 0.53315(38) 0.29633(33)
H9 H -0.00401(52) 0.64386(38) 0.32408(33)
H10 H 0.10709(52) 0.54864(38) 0.30202(33)
C11 C 0.11308(69) 0.55655(45) 0.10929(38)
H11 H 0.14075(69) 0.59327(45) 0.03909(38)
H12 H 0.03456(69) 0.50632(45) 0.12268(38)
H13 H 0.18966(69) 0.51300(45) 0.12624(38)
C12 C 0.22625(57) 0.79301(43) 0.05038(36)
H14 H 0.25265(57) 0.73695(43) 0.00954(36)
C13 C 0.34748(56) 0.87302(42) 0.03588(34)
H15 H 0.37555(56) 0.91530(42) -0.03273(34)
H16 H 0.42476(56) 0.82897(42) 0.05107(34)
H17 H 0.31879(56) 0.92536(42) 0.08017(34)
C14 C 0.11061(56) 0.85992(45) 0.01543(35)
H18 H 0.03426(56) 0.80898(45) 0.02472(35)
H19 H 0.14515(56) 0.89584(45) -0.05468(35)
H20 H 0.07878(56) 0.91756(45) 0.05401(35)
C15 C -0.04531(56) 1.00257(45) 0.34788(38)
H21 H -0.09796(56) 1.01495(45) 0.41280(38)
H22 H -0.08867(56) 1.04202(45) 0.29770(38)
C16 C 0.09288(62) 1.05131(42) 0.32440(39)
H23 H 0.08336(62) 1.13186(42) 0.32291(39)
H24 H 0.13350(62) 1.01550(42) 0.37723(39)
C17 C -0.05876(55) 0.81359(40) 0.45309(34)
H25 H 0.02171(55) 0.83067(40) 0.47211(34)
H26 H -0.06198(55) 0.73307(40) 0.45491(34)
H27 H -0.14204(55) 0.83441(40) 0.49924(34)
C18 C -0.17140(56) 0.85176(50) 0.32364(45)
H28 H -0.16680(56) 0.89382(50) 0.25671(45)
H29 H -0.25424(56) 0.87244(50) 0.37029(45)
H30 H -0.17418(56) 0.7711(5) 0.32595(45)
C19 C 0.32796(59) 1.06561(42) 0.22820(41)
H31 H 0.39330(59) 1.05720(42) 0.16579(41)
H32 H 0.35252(59) 1.01504(42) 0.28332(41)
H33 H 0.33068(59) 1.14335(42) 0.23530(41)
C20 C 0.15182(61) 1.11721(43) 0.14472(37)
H34 H 0.05927(61) 1.09910(43) 0.14431(37)
H35 H 0.21736(61) 1.11005(43) 0.08201(37)
H36 H 0.15454(61) 1.19436(43) 0.15328(37)
C21 C 0.59800(87) 0.55863(85) 0.23668(77)
H37 H 0.66585(87) 0.59007(85) 0.26035(77)
H38 H 0.64258(87) 0.50518(85) 0.19636(77)
C22 C 0.51798(88) 0.50110(64) 0.31178(65)
H39 H 0.54919(88) 0.42371(64) 0.31320(65)
H40 H 0.53419(88) 0.52651(64) 0.36735(65)
C23 C 0.62741(59) 0.75861(58) 0.16577(43)
H41 H 0.59868(59) 0.77509(58) 0.23187(43)
H42 H 0.60290(59) 0.82116(58) 0.11854(43)
H43 H 0.72689(59) 0.74838(58) 0.14619(43)
C24 C 0.60490(68) 0.63394(51) 0.06470(49)
H44 H 0.56088(68) 0.56552(51) 0.06217(49)
H45 H 0.70462(68) 0.62508(51) 0.04621(49)
H46 H 0.58063(68) 0.69786(51) 0.01857(49)
C25 C 0.32510(65) 0.38752(46) 0.31299(42)
H47 H 0.36846(65) 0.38575(46) 0.24356(42)
H48 H 0.22522(65) 0.38464(46) 0.32636(42)
H49 H 0.35475(65) 0.32276(46) 0.35539(42)
C26 C 0.29803(72) 0.49341(43) 0.44040(38)
H50 H 0.32319(72) 0.56210(43) 0.45616(38)
H51 H 0.32788(72) 0.42789(43) 0.48188(38)
H52 H 0.19834(72) 0.48977(43) 0.45286(38)
Li1 Li 0.15221(75) 0.84022(58) 0.24969(50)
Li2 Li 0.32895(79) 0.66423(60) 0.22933(51)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.23
N 0.86
|
1100304.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-26 15:25:06 +0200 (Fri, 26 Feb 2016) $
#$Revision: 177010 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100304.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_1100304
loop_
_publ_author_name
'D\"otz, Karl Heinz'
'Grotjahn, Douglas'
'Harms, Klaus'
_publ_section_title
;
Activated Aminocarbene Complexes of the Fischer Type: Synthesis, Structure,
and Annelation Reactions
;
_journal_coden_ASTM ACIEAY
_journal_issue 10
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 1384
_journal_page_last 1386
_journal_paper_doi 10.1002/anie.198913841
_journal_volume 28
_journal_year 1989
_chemical_formula_sum 'C17 H17 Cr N O6'
_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'
_cell_angle_alpha 90
_cell_angle_beta 111.66(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 23.355(5)
_cell_length_b 11.187
_cell_length_c 15.629
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C17 H17 Cr1 N1 O6'
_cod_database_code 1100304
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr1 Cr 0.12833(3) 0.15273(6) 0.94041(4)
O1 O 0.15469(11) 0.22791(23) 0.83420(17)
O2 O 0.16227(11) 0.17542(23) 0.69871(16)
O3 O 0.24759(15) 0.02205(31) 1.04090(21)
O4 O 0.09028(13) 0.04658(27) 1.08535(18)
O5 O -0.00560(16) 0.22667(32) 0.85854(24)
O6 O 0.16905(19) 0.36949(31) 1.06329(25)
N1 N 0.12557(15) 0.04527(30) 0.77501(20)
H1 H 0.1181(15) -0.0043(30) 0.7318(22)
C1 C 0.11017(15) 0.02011(33) 0.84986(22)
C2 C 0.08841(16) -0.10249(35) 0.85049(22)
C3 C 0.04337(16) -0.12589(38) 0.88583(24)
H2 H 0.02427(16) -0.06135(38) 0.90588(24)
C4 C 0.02526(20) -0.24197(47) 0.89168(28)
H3 H -0.00769(20) -0.25572(47) 0.91326(28)
C5 C 0.05248(21) -0.33786(48) 0.86866(27)
C6 C 0.09728(21) -0.31419(38) 0.83325(28)
H4 H 0.11698(21) -0.37947(38) 0.81512(28)
C7 C 0.11450(18) -0.19906(39) 0.82350(27)
H5 H 0.14502(18) -0.18544(39) 0.79696(27)
C8 C 0.03467(25) -0.46447(41) 0.88038(35)
H6 H 0.03211(25) -0.47816(41) 0.93949(35)
H7 H 0.06190(25) -0.52217(41) 0.87015(35)
H8 H -0.00555(25) -0.47207(41) 0.83325(35)
C9 C 0.14830(17) 0.15657(43) 0.77149(27)
C10 C 0.18268(20) 0.29349(40) 0.67723(28)
C11 C 0.13239(22) 0.38413(46) 0.66513(42)
H9 H 0.14006(22) 0.45890(46) 0.64118(42)
H10 H 0.12097(22) 0.39869(46) 0.71725(42)
H11 H 0.09954(22) 0.34292(46) 0.61835(42)
C12 C 0.19238(22) 0.26961(47) 0.58940(28)
H12 H 0.20589(22) 0.34108(47) 0.56850(28)
H13 H 0.15380(22) 0.24421(47) 0.54422(28)
H14 H 0.22257(22) 0.20783(47) 0.59834(28)
C13 C 0.24202(21) 0.32692(47) 0.75384(34)
H15 H 0.25771(21) 0.39593(47) 0.73321(34)
H16 H 0.27047(21) 0.26181(47) 0.76325(34)
H17 H 0.23695(21) 0.34508(47) 0.81066(34)
C14 C 0.20449(21) 0.07638(39) 1.00090(28)
C15 C 0.10552(17) 0.08609(36) 1.02822(26)
C16 C 0.04577(22) 0.20576(39) 0.88685(28)
C17 C 0.15371(23) 0.28979(43) 1.01393(33)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cr 1.35
N 0.68
O 0.68
|
1100305.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-03 04:09:37 +0200 (Thu, 03 Mar 2016) $
#$Revision: 177142 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100305.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_1100305
loop_
_publ_author_name
'Zarges, Wolfgang'
'Marsch, Michael'
'Harms, Klaus'
'Boche, Gernot'
_publ_section_title
;
[{Li~2~(Me~3~SiCCN)}~12~(Et~2~O)~6~(C~6~H~14~)], Kristallstruktur mit dem
Trimethylsilylacetonitril-Dianion
;
_journal_coden_ASTM CHBEAM
_journal_issue 7
_journal_name_full 'Chemische Berichte'
_journal_page_first 1307
_journal_page_last 1311
_journal_paper_doi 10.1002/cber.19891220714
_journal_volume 122
_journal_year 1989
_chemical_formula_sum 'C90 H182 Li24 N12 O6 Si12'
_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 74.01(1)
_cell_angle_beta 84.38(1)
_cell_angle_gamma 61.32(1)
_cell_formula_units_Z 1
_cell_length_a 15.574(2)
_cell_length_b 15.678(1)
_cell_length_c 16.257(1)
_cod_database_code 1100305
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
Si1 Si 0.1335(1) 0.1914(1) 0.75440
Si2 Si -0.1124(1) 0.0457(1) 0.83360
Si3 Si -0.4127(1) 0.1723(1) 0.58330
Si4 Si 0.2421(1) -0.3997(1) 0.4481(1)
Si5 Si 0.4195(1) -0.4354(1) 0.8133(1)
Si6 Si -0.1856(1) -0.2359(1) 0.81110
O1 O 0.3755(3) -0.1585(3) 0.8436(2)
O2 O 0.1578(3) -0.4436(3) 0.8992(3)
O3 O -0.1616(2) -0.2397(2) 0.5241(2)
N1 N 0.1656(3) -0.0618(3) 0.7461(2)
N2 N 0.0092(2) -0.0259(2) 0.6017(2)
N3 N -0.1831(3) -0.0189(2) 0.4914(2)
N4 N 0.0166(3) -0.2066(2) 0.5368(2)
N5 N 0.2235(3) -0.2263(2) 0.6340(2)
N6 N 0.0499(3) -0.2227(3) 0.7652(2)
C1 C 0.1049(3) 0.1273(3) 0.6932(2)
C2 C 0.1387(3) 0.0291(4) 0.7232(2)
C3 C 0.0282(4) 0.3182(3) 0.7514(4)
C4 C 0.2380(4) 0.2150(4) 0.7134(3)
C5 C 0.1656(4) 0.1191(4) 0.8698(3)
C6 C -0.0909(3) 0.0427(3) 0.7236(3)
C7 C -0.0389(3) 0.0071(3) 0.6623(3)
C8 C -0.2278(4) 0.0402(4) 0.8665(3)
C9 C -0.0133(4) -0.0612(4) 0.9106(3)
C10 C -0.1239(4) 0.1638(3) 0.8495(3)
C11 C -0.2808(3) 0.1095(3) 0.5784(3)
C12 C -0.2333(3) 0.0434(3) 0.5315(3)
C13 C -0.4760(4) 0.2644(4) 0.4800(3)
C14 C -0.4485(5) 0.2437(5) 0.6661(4)
C15 C -0.4690(4) 0.0890(4) 0.6131(5)
C16 C 0.1617(3) -0.2679(3) 0.4396(2)
C17 C 0.0871(3) -0.2390(3) 0.4913(3)
C18 C 0.2724(6) -0.4266(5) 0.3442(4)
C19 C 0.3601(5) -0.4408(4) 0.5002(5)
C20 C 0.1971(6) -0.4848(4) 0.5093(5)
C21 C 0.3034(3) -0.3241(3) 0.7835(3)
C22 C 0.2667(3) -0.2775(3) 0.7045(3)
C23 C 0.4179(4) -0.5125(4) 0.9227(3)
C24 C 0.4541(5) -0.5212(4) 0.7431(4)
C25 C 0.5237(4) -0.4076(4) 0.8135(3)
C26 C -0.1241(3) -0.1823(3) 0.7306(3)
C27 C -0.0343(4) -0.2056(3) 0.7516(3)
C28 C -0.1364(4) -0.2672(4) 0.9223(3)
C29 C -0.1809(6) -0.3526(4) 0.7971(4)
C30 C -0.3193(4) -0.1476(5) 0.8097(3)
C31 C 0.4315(5) -0.1165(5) 0.7919(5)
C32 C 0.4081(5) -0.0959(5) 0.7026(4)
C33 C 0.3954(5) -0.1828(5) 0.9330(5)
C34 C 0.3273(5) -0.2248(6) 0.9803(4)
C35 C 0.1530(6) -0.5174(5) 0.8662(5)
C36 C 0.1581(6) -0.4920(5) 0.7753(4)
C37 C 0.1566(6) -0.4640(5) 0.9875(5)
C38 C 0.1561(6) -0.3784(6) 1.0166(4)
C39 C -0.2570(4) -0.2351(5) 0.5389(4)
C40 C -0.3230(4) -0.1422(5) 0.5487(4)
C41 C -0.0910(4) -0.3369(4) 0.5110(3)
C42 C -0.0476(6) -0.4169(5) 0.5980(4)
Li1 Li -0.0408(5) -0.0543(5) 0.5063(4)
Li2 Li -0.1834(6) -0.0229(5) 0.6896(5)
Li3 Li -0.2059(5) 0.1626(5) 0.6376(4)
Li4 Li -0.1068(6) -0.1867(6) 0.5995(5)
Li5 Li 0.0831(5) -0.1966(5) 0.6381(4)
Li6 Li 0.2848(6) -0.1839(5) 0.7955(5)
Li7 Li 0.1373(6) 0.1319(5) 0.5613(5)
Li8 Li 0.1691(5) -0.0790(5) 0.6241(4)
Li9 Li 0.2490(6) -0.2302(5) 0.5174(4)
Li10 Li -0.0437(6) 0.1679(5) 0.6671(4)
Li11 Li 0.0642(6) -0.1072(5) 0.7750(4)
Li12 Li 0.1735(6) -0.3357(5) 0.8204(5)
C43 C 0.4664(7) 0.0582(5) 0.9890(5)
C44 C 0.4573(7) 0.1201(6) 0.9121(5)
C45 C 0.4024(6) 0.2272(6) 0.8908(5)
H1 H -0.0255(4) 0.3113(3) 0.7809(4)
H2 H 0.0069(4) 0.3594(3) 0.6940(4)
H3 H 0.0510(4) 0.3493(3) 0.7809(4)
H4 H 0.2961(4) 0.1527(4) 0.7141(3)
H5 H 0.2482(4) 0.2475(4) 0.7508(3)
H6 H 0.2233(4) 0.2582(4) 0.6562(3)
H7 H 0.1143(4) 0.1058(4) 0.8973(3)
H8 H 0.1751(4) 0.1619(4) 0.8962(3)
H9 H 0.2253(4) 0.0567(4) 0.8756(3)
H10 H -0.2807(4) 0.0992(4) 0.8320(3)
H11 H -0.2257(4) -0.0189(4) 0.8578(3)
H12 H -0.2379(4) 0.0399(4) 0.9258(3)
H13 H 0.0460(4) -0.0565(4) 0.8971(3)
H14 H -0.0302(4) -0.0556(4) 0.9679(3)
H15 H -0.0036(4) -0.1249(4) 0.9060(3)
H16 H -0.1778(4) 0.2188(3) 0.8130(3)
H17 H -0.1389(4) 0.1635(3) 0.9082(3)
H18 H -0.0660(4) 0.1712(3) 0.8364(3)
H19 H -0.4579(4) 0.3171(4) 0.4668(3)
H20 H -0.5457(4) 0.2929(4) 0.4852(3)
H21 H -0.4567(4) 0.2309(4) 0.4349(3)
H22 H -0.4219(5) 0.2892(5) 0.6582(4)
H23 H -0.4279(5) 0.1969(5) 0.7217(4)
H24 H -0.5187(5) 0.2811(5) 0.6618(4)
H25 H -0.4591(4) 0.0576(4) 0.5675(5)
H26 H -0.5380(4) 0.1289(4) 0.6191(5)
H27 H -0.4406(4) 0.0381(4) 0.6656(5)
H28 H 0.2819(6) -0.3736(5) 0.3054(4)
H29 H 0.2085(6) -0.4173(5) 0.3333(4)
H30 H 0.3213(6) -0.4904(5) 0.3358(4)
H31 H 0.3911(5) -0.3988(4) 0.4869(5)
H32 H 0.4087(5) -0.5096(4) 0.5054(5)
H33 H 0.3275(5) -0.4350(4) 0.5532(5)
H34 H 0.1300(6) -0.4707(4) 0.5154(5)
H35 H 0.2180(6) -0.4724(4) 0.5564(5)
H36 H 0.2373(6) -0.5540(4) 0.5088(5)
H37 H 0.4059(4) -0.4731(4) 0.9625(3)
H38 H 0.3651(4) -0.5277(4) 0.9229(3)
H39 H 0.4782(4) -0.5740(4) 0.9389(3)
H40 H 0.4562(5) -0.4850(4) 0.6854(4)
H41 H 0.5176(5) -0.5775(4) 0.7614(4)
H42 H 0.4072(5) -0.5451(4) 0.7454(4)
H43 H 0.5142(4) -0.3706(4) 0.8547(3)
H44 H 0.5833(4) -0.4703(4) 0.8280(3)
H45 H 0.5278(4) -0.3689(4) 0.7575(3)
H46 H -0.0705(4) -0.3213(4) 0.9278(3)
H47 H -0.1370(4) -0.2107(4) 0.9351(3)
H48 H -0.1766(4) -0.2890(4) 0.9614(3)
H49 H -0.1119(6) -0.3975(4) 0.8065(4)
H50 H -0.2155(6) -0.3741(4) 0.8432(4)
H51 H -0.2025(6) -0.3532(4) 0.7440(4)
H52 H -0.3335(4) -0.0833(5) 0.8167(3)
H53 H -0.3488(4) -0.1382(5) 0.7565(3)
H54 H -0.3453(4) -0.1801(5) 0.8562(3)
H55 H 0.4999(5) -0.1632(5) 0.8035(5)
H56 H 0.4172(5) -0.0549(5) 0.8047(5)
H57 H 0.4487(5) -0.1381(5) 0.6665(4)
H58 H 0.3659(5) -0.0298(5) 0.6677(4)
H59 H 0.4651(5) -0.2244(5) 0.9356(5)
H60 H 0.3802(5) -0.1186(5) 0.9408(5)
H61 H 0.3669(5) -0.2149(5) 0.9774(5)
H62 H 0.3364(5) -0.2404(6) 1.0412(4)
H63 H 0.2617(5) -0.1723(6) 0.9631(4)
H64 H 0.3381(5) -0.2839(6) 0.9647(4)
H65 H 0.2068(6) -0.5827(5) 0.8902(5)
H66 H 0.0924(6) -0.5186(5) 0.8813(5)
H67 H 0.1019(6) -0.4608(5) 0.7369(4)
H68 H 0.2164(6) -0.5248(5) 0.7458(4)
H69 H 0.1156(6) -0.4921(5) 0.9807(5)
H70 H 0.2167(6) -0.5166(5) 1.0173(5)
H71 H 0.1234(6) -0.4149(5) 1.0197(5)
H72 H 0.1559(6) -0.3919(6) 1.0779(4)
H73 H 0.2095(6) -0.3649(6) 0.9961(4)
H74 H 0.0954(6) -0.3209(6) 0.9924(4)
H75 H -0.2775(4) -0.2465(5) 0.4909(4)
H76 H -0.2531(4) -0.2858(5) 0.5898(4)
H77 H -0.3455(4) -0.1296(5) 0.6035(4)
H78 H -0.3699(4) -0.0902(5) 0.5046(4)
H79 H -0.1219(4) -0.3552(4) 0.4756(3)
H80 H -0.0408(4) -0.3243(4) 0.4798(3)
H81 H -0.0623(4) -0.3909(4) 0.5617(3)
H82 H 0.0042(6) -0.4822(5) 0.5961(4)
H83 H -0.0287(6) -0.3921(5) 0.6370(4)
H84 H -0.1058(6) -0.4218(5) 0.6171(4)
H85 H 0.4295(7) 0.0222(5) 1.0066(5)
H86 H 0.5225(7) 0.0279(5) 1.0273(5)
H87 H 0.5229(7) 0.1056(6) 0.8961(5)
H88 H 0.4299(7) 0.0999(6) 0.8754(5)
H89 H 0.3668(6) 0.2776(6) 0.8402(5)
H90 H 0.4019(6) 0.2591(6) 0.9336(5)
H91 H 0.3721(6) 0.1850(6) 0.9123(5)
Li1A* Li 0.0408(5) 0.0543(5) 0.4937(4)
Li3A* Li 0.2059(5) -0.1626(5) 0.3624(4)
Li10A* Li 0.0437(6) -0.1679(5) 0.3329(4)
N2A* N -0.0092(2) 0.0259(2) 0.3983(2)
Li7A* Li -0.1373(6) -0.1319(5) 0.4387(5)
Li8A* Li -0.1691(5) 0.0790(5) 0.3759(4)
Li9A* Li -0.2490(6) 0.2302(5) 0.4826(4)
C16A* C -0.1617(3) 0.2679(3) 0.5604(2)
O3A* O 0.1616(2) 0.2397(2) 0.4759(2)
N3A* N 0.1831(3) 0.0189(2) 0.5086(2)
Li4A* Li 0.1068(6) 0.1867(6) 0.4005(5)
C11A* C 0.2808(3) -0.1095(3) 0.4216(3)
N4A* N -0.0166(3) 0.2066(2) 0.4632(2)
Li5A* Li -0.0831(5) 0.1966(5) 0.3619(4)
C6A* C 0.0909(3) -0.0427(3) 0.2764(3)
Li2A* Li 0.1834(6) 0.0229(5) 0.3104(5)
C1A* C -0.1049(3) -0.1273(3) 0.3068(2)
C7A* C 0.0389(3) -0.0071(3) 0.3377(3)
N1A* N -0.1656(3) 0.0618(3) 0.2539(2)
N5A* N -0.2235(3) 0.2263(2) 0.3660(2)
Li6A* Li -0.2848(6) 0.1839(5) 0.2045(5)
Li11A* Li -0.0642(6) 0.1072(5) 0.2250(4)
Si4A* Si -0.2421(1) 0.3997(1) 0.5519(1)
C17A* C -0.0871(3) 0.2390(3) 0.5087(3)
C39A* C 0.2570(4) 0.2351(5) 0.4611(4)
C41A* C 0.0910(4) 0.3369(4) 0.4890(3)
C12A* C 0.2333(3) -0.0434(3) 0.4685(3)
C26A* C 0.1241(3) 0.1823(3) 0.2694(3)
Si3A* Si 0.4127(1) -0.1723(1) 0.41670
N6A* N -0.0499(3) 0.2227(3) 0.2348(2)
Si2A* Si 0.1124(1) -0.0457(1) 0.16640
Si1A* Si -0.1335(1) -0.1914(1) 0.24560
C2A* C -0.1387(3) -0.0291(4) 0.2768(2)
C22A* C -0.2667(3) 0.2775(3) 0.2955(3)
O1A* O -0.3755(3) 0.1585(3) 0.1564(2)
C21A* C -0.3034(3) 0.3241(3) 0.2165(3)
Li12A* Li -0.1735(6) 0.3357(5) 0.1796(5)
C18A* C -0.2724(6) 0.4266(5) 0.6558(4)
C19A* C -0.3601(5) 0.4408(4) 0.4998(5)
C20A* C -0.1971(6) 0.4848(4) 0.4907(5)
C40A* C 0.3230(4) 0.1422(5) 0.4513(4)
H75A* H 0.2775(4) 0.2465(5) 0.5091(4)
H76A* H 0.2531(4) 0.2858(5) 0.4102(4)
C42A* C 0.0476(6) 0.4169(5) 0.4020(4)
H79A* H 0.1219(4) 0.3552(4) 0.5244(3)
H80A* H 0.0408(4) 0.3243(4) 0.5202(3)
H81A* H 0.0623(4) 0.3909(4) 0.4383(3)
Si6A* Si 0.1856(1) 0.2359(1) 0.18890
C27A* C 0.0343(4) 0.2056(3) 0.2484(3)
C13A* C 0.4760(4) -0.2644(4) 0.5200(3)
C14A* C 0.4485(5) -0.2437(5) 0.3339(4)
C15A* C 0.4690(4) -0.0890(4) 0.3869(5)
C8A* C 0.2278(4) -0.0402(4) 0.1335(3)
C9A* C 0.0133(4) 0.0612(4) 0.0894(3)
C10A* C 0.1239(4) -0.1638(3) 0.1505(3)
C3A* C -0.0282(4) -0.3182(3) 0.2486(4)
C4A* C -0.2380(4) -0.2150(4) 0.2866(3)
C5A* C -0.1656(4) -0.1191(4) 0.1302(3)
C31A* C -0.4315(5) 0.1165(5) 0.2081(5)
C33A* C -0.3954(5) 0.1828(5) 0.0670(5)
Si5A* Si -0.4195(1) 0.4354(1) 0.1867(1)
O2A* O -0.1578(3) 0.4436(3) 0.1008(3)
H28A* H -0.2819(6) 0.3736(5) 0.6946(4)
H29A* H -0.2085(6) 0.4173(5) 0.6667(4)
H30A* H -0.3213(6) 0.4904(5) 0.6642(4)
H31A* H -0.3911(5) 0.3988(4) 0.5131(5)
H32A* H -0.4087(5) 0.5096(4) 0.4946(5)
H33A* H -0.3275(5) 0.4350(4) 0.4468(5)
H34A* H -0.1300(6) 0.4707(4) 0.4846(5)
H35A* H -0.2180(6) 0.4724(4) 0.4436(5)
H36A* H -0.2373(6) 0.5540(4) 0.4912(5)
H77A* H 0.3455(4) 0.1296(5) 0.3965(4)
H78A* H 0.3699(4) 0.0902(5) 0.4954(4)
H82A* H -0.0042(6) 0.4822(5) 0.4039(4)
H83A* H 0.0287(6) 0.3921(5) 0.3630(4)
H84A* H 0.1058(6) 0.4218(5) 0.3829(4)
C28A* C 0.1364(4) 0.2672(4) 0.0777(3)
C29A* C 0.1809(6) 0.3526(4) 0.2029(4)
C30A* C 0.3193(4) 0.1476(5) 0.1903(3)
H19A* H 0.4579(4) -0.3171(4) 0.5332(3)
H20A* H 0.5457(4) -0.2929(4) 0.5148(3)
H21A* H 0.4567(4) -0.2309(4) 0.5651(3)
H22A* H 0.4219(5) -0.2892(5) 0.3418(4)
H23A* H 0.4279(5) -0.1969(5) 0.2783(4)
H24A* H 0.5187(5) -0.2811(5) 0.3382(4)
H25A* H 0.4591(4) -0.0576(4) 0.4325(5)
H26A* H 0.5380(4) -0.1289(4) 0.3809(5)
H27A* H 0.4406(4) -0.0381(4) 0.3344(5)
H10A* H 0.2807(4) -0.0992(4) 0.1680(3)
H11A* H 0.2257(4) 0.0189(4) 0.1422(3)
H12A* H 0.2379(4) -0.0399(4) 0.0742(3)
H13A* H -0.0460(4) 0.0565(4) 0.1029(3)
H14A* H 0.0302(4) 0.0556(4) 0.0321(3)
H15A* H 0.0036(4) 0.1249(4) 0.0940(3)
H16A* H 0.1778(4) -0.2188(3) 0.1870(3)
H17A* H 0.1389(4) -0.1635(3) 0.0918(3)
H18A* H 0.0660(4) -0.1712(3) 0.1636(3)
H1A* H 0.0255(4) -0.3113(3) 0.2191(4)
H2A* H -0.0069(4) -0.3594(3) 0.3060(4)
H3A* H -0.0510(4) -0.3493(3) 0.2191(4)
H4A* H -0.2961(4) -0.1527(4) 0.2859(3)
H5A* H -0.2482(4) -0.2475(4) 0.2492(3)
H6A* H -0.2233(4) -0.2582(4) 0.3438(3)
H7A* H -0.1143(4) -0.1058(4) 0.1027(3)
H8A* H -0.1751(4) -0.1619(4) 0.1038(3)
H9A* H -0.2253(4) -0.0567(4) 0.1244(3)
C32A* C -0.4081(5) 0.0959(5) 0.2974(4)
H55A* H -0.4999(5) 0.1632(5) 0.1965(5)
H56A* H -0.4172(5) 0.0549(5) 0.1953(5)
C34A* C -0.3273(5) 0.2248(6) 0.0197(4)
H59A* H -0.4651(5) 0.2244(5) 0.0644(5)
H60A* H -0.3802(5) 0.1186(5) 0.0592(5)
H61A* H -0.3669(5) 0.2149(5) 0.0226(5)
C23A* C -0.4179(4) 0.5125(4) 0.0773(3)
C24A* C -0.4541(5) 0.5212(4) 0.2569(4)
C25A* C -0.5237(4) 0.4076(4) 0.1865(3)
C35A* C -0.1530(6) 0.5174(5) 0.1338(5)
C37A* C -0.1566(6) 0.4640(5) 0.0125(5)
H46A* H 0.0705(4) 0.3213(4) 0.0722(3)
H47A* H 0.1370(4) 0.2107(4) 0.0649(3)
H48A* H 0.1766(4) 0.2890(4) 0.0386(3)
H49A* H 0.1119(6) 0.3975(4) 0.1935(4)
H50A* H 0.2155(6) 0.3741(4) 0.1568(4)
H51A* H 0.2025(6) 0.3532(4) 0.2560(4)
H52A* H 0.3335(4) 0.0833(5) 0.1833(3)
H53A* H 0.3488(4) 0.1382(5) 0.2435(3)
H54A* H 0.3453(4) 0.1801(5) 0.1438(3)
H57A* H -0.4487(5) 0.1381(5) 0.3335(4)
H58A* H -0.3659(5) 0.0298(5) 0.3323(4)
H62A* H -0.3364(5) 0.2404(6) -0.0412(4)
H63A* H -0.2617(5) 0.1723(6) 0.0369(4)
H64A* H -0.3381(5) 0.2839(6) 0.0353(4)
H37A* H -0.4059(4) 0.4731(4) 0.0375(3)
H38A* H -0.3651(4) 0.5277(4) 0.0771(3)
H39A* H -0.4782(4) 0.5740(4) 0.0611(3)
H40A* H -0.4562(5) 0.4850(4) 0.3146(4)
H41A* H -0.5176(5) 0.5775(4) 0.2386(4)
H42A* H -0.4072(5) 0.5451(4) 0.2546(4)
H43A* H -0.5142(4) 0.3706(4) 0.1453(3)
H44A* H -0.5833(4) 0.4703(4) 0.1720(3)
H45A* H -0.5278(4) 0.3689(4) 0.2425(3)
C36A* C -0.1581(6) 0.4920(5) 0.2247(4)
H65A* H -0.2068(6) 0.5827(5) 0.1098(5)
H66A* H -0.0924(6) 0.5186(5) 0.1187(5)
C38A* C -0.1561(6) 0.3784(6) -0.0166(4)
H69A* H -0.1156(6) 0.4921(5) 0.0193(5)
H70A* H -0.2167(6) 0.5166(5) -0.0173(5)
H71A* H -0.1234(6) 0.4149(5) -0.0197(5)
H67A* H -0.1019(6) 0.4608(5) 0.2631(4)
H68A* H -0.2164(6) 0.5248(5) 0.2542(4)
H72A* H -0.1559(6) 0.3919(6) -0.0779(4)
H73A* H -0.2095(6) 0.3649(6) 0.0039(4)
H74A* H -0.0954(6) 0.3209(6) 0.0076(4)
C43A* C 0.5336(7) -0.0582(5) 1.0110(5)
H86A* H 0.4775(7) -0.0279(5) 0.9727(5)
C44A* C 0.5427(7) -0.1201(6) 1.0879(5)
H85A* H 0.5705(7) -0.0222(5) 0.9934(5)
C45A* C 0.5976(6) -0.2272(6) 1.1092(5)
H87A* H 0.4771(7) -0.1056(6) 1.1039(5)
H88A* H 0.5701(7) -0.0999(6) 1.1246(5)
H91A* H 0.6279(6) -0.1850(6) 1.0877(5)
H89A* H 0.6332(6) -0.2776(6) 1.1598(5)
H90A* H 0.5981(6) -0.2591(6) 1.0664(5)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.21
Li 1.30
N 0.68
O 0.68
Si 1.20
|
1100306.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-08 01:02:38 +0200 (Tue, 08 Mar 2016) $
#$Revision: 178001 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100306.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_1100306
loop_
_publ_author_name
'D\"otz, K. H.'
'Noack, R.'
'Harms, K.'
'M\"uller, G.'
_publ_section_title
;
Carbene complexes in intramolecular Diels-Alder reactions
;
_journal_coden_ASTM TETRAB
_journal_issue 4
_journal_name_full Tetrahedron
_journal_page_first 1235
_journal_page_last 1252
_journal_paper_doi 10.1016/s0040-4020(01)86689-8
_journal_volume 46
_journal_year 1990
_chemical_formula_sum 'C16 H13 N O6 W'
_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 82.96(3)
_cell_angle_beta 83.11(2)
_cell_angle_gamma 85.04(2)
_cell_formula_units_Z 2
_cell_length_a 6.110(2)
_cell_length_b 9.353(3)
_cell_length_c 14.739(4)
_cod_original_formula_sum 'C16 H13 N1 O6 W1'
_cod_database_code 1100306
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
W1 W 0.03030(4) 0.06341(2) 0.25151(1)
O1 O 0.0336(7) -0.3238(5) 0.1837(3)
O2 O -0.2451(9) -0.0266(6) 0.4438(3)
O3 O 0.347(1) 0.2133(6) 0.3609(4)
O4 O -0.2524(9) 0.3600(6) 0.2351(4)
O5 O 0.3084(9) 0.1878(6) 0.0660(3)
O6 O -0.3261(8) -0.0467(6) 0.1398(3)
N1 N 0.3223(9) -0.2338(6) 0.3098(3)
C1 C 0.215(1) -0.1498(6) 0.2484(4)
C2 C 0.425(1) -0.3734(8) 0.2830(5)
C3 C 0.411(1) -0.3587(7) 0.1787(4)
C4 C 0.316(1) -0.4837(7) 0.1390(5)
C5 C 0.101(1) -0.4087(8) 0.1083(5)
C6 C 0.158(1) -0.2914(8) 0.0309(5)
C7 C 0.230(1) -0.1863(7) 0.0681(4)
C8 C 0.225(1) -0.2390(7) 0.1687(4)
C9 C 0.328(1) -0.2079(8) 0.4054(4)
C10 C 0.177(1) -0.3011(8) 0.4694(5)
C11 C 0.231(2) -0.383(1) 0.5413(6)
C12 C -0.145(1) 0.0034(7) 0.3742(5)
C13 C 0.238(1) 0.1542(8) 0.3215(5)
C14 C -0.151(1) 0.2502(8) 0.2421(4)
C15 C 0.210(1) 0.1385(7) 0.1312(4)
C16 C -0.196(1) -0.0119(7) 0.1794(4)
H1 H 0.558(1) -0.3485(7) 0.1484(4)
H2 H 0.002(1) -0.4741(8) 0.0925(5)
H3 H 0.145(1) -0.2936(8) -0.0331(5)
H4 H 0.274(1) -0.0948(7) 0.0377(4)
H5 H 0.026(1) -0.3009(8) 0.4562(5)
H6 H 0.344(1) -0.4523(8) 0.3142(5)
H7 H 0.576(1) -0.3871(8) 0.2963(5)
H8 H 0.413(1) -0.5160(7) 0.0881(5)
H9 H 0.289(1) -0.5639(7) 0.1851(5)
H10 H 0.283(1) -0.1086(8) 0.4114(4)
H11 H 0.476(1) -0.2280(8) 0.4212(4)
H12 H 0.134(2) -0.443(1) 0.5823(6)
H13 H 0.382(2) -0.385(1) 0.5539(6)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
W 1.37
|
1100307.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-09 16:25:15 +0300 (Sat, 09 Sep 2017) $
#$Revision: 200395 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/03/1100307.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_1100307
loop_
_publ_author_name
'Reetz, M. T.'
'W\"unsch, T.'
'Harms, K.'
_publ_section_title
;
Stereoselective synthesis of \a,\g-diamino-\b-hydroxy amino acid esters:
A new class of amino acids
;
_journal_coden_ASTM TASYE3
_journal_issue 6
_journal_name_full 'Tetrahedron: Asymmetry'
_journal_page_first 371
_journal_page_last 374
_journal_paper_doi 10.1016/0957-4166(90)90036-a
_journal_volume 1
_journal_year 1990
_chemical_formula_sum 'C30 H38 N2 O5'
_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 97.07(1)
_cell_angle_beta 108.05(1)
_cell_angle_gamma 107.29(1)
_cell_formula_units_Z 2
_cell_length_a 9.617(1)
_cell_length_b 11.345(1)
_cell_length_c 15.090(2)
_cod_depositor_comments
;
Restoring coordinates of atoms 'O5', 'C29', 'C30' and 'C31?' that were
accidentally removed in a previous revision.
Antanas Vaitkus,
2017-09-09
;
_cod_database_code 1100307
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
O1 O 0.8831(5) 0.7127(3) 0.2951(3)
O2 O 1.0196(4) 0.6936(3) 0.4364(3)
O3 O 0.6780(4) 0.4515(3) 0.3850(2)
O4 O 1.1702(4) 0.5071(3) 0.3441(2)
N1 N 0.9511(4) 0.4467(3) 0.3787(2)
N2 N 0.6447(3) 0.3099(3) 0.1403(2)
C1 C 0.9249(6) 0.6471(5) 0.3459(4)
C2 C 0.8690(5) 0.5065(4) 0.3126(3)
C3 C 0.6925(5) 0.4498(4) 0.2932(3)
C4 C 0.6147(4) 0.3135(3) 0.2306(3)
C5 C 0.4387(5) 0.2642(4) 0.2198(3)
C6 C 0.3583(5) 0.1217(4) 0.1888(3)
C7 C 0.3947(6) 0.0462(5) 0.2496(4)
C8 C 0.3179(9) -0.0855(6) 0.2215(6)
C9 C 0.209(1) -0.1385(7) 0.1334(8)
C10 C 0.1694(7) -0.0683(8) 0.0718(5)
C11 C 0.2419(6) 0.0614(6) 0.0975(4)
C12 C 0.5495(5) 0.3619(4) 0.0706(3)
C13 C 0.6231(6) 0.4048(4) -0.0006(3)
C14 C 0.5487(6) 0.3498(4) -0.0963(3)
C15 C 0.6122(9) 0.3905(6) -0.1631(4)
C16 C 0.7507(9) 0.4850(7) -0.1334(5)
C17 C 0.8263(7) 0.5420(7) -0.0400(5)
C18 C 0.7613(7) 0.5019(6) 0.0273(4)
C19 C 0.6355(5) 0.1850(3) 0.0938(3)
C20 C 0.7586(5) 0.1396(4) 0.1517(3)
C21 C 0.9170(6) 0.2175(4) 0.1860(3)
C22 C 1.0325(6) 0.1724(5) 0.2343(3)
C23 C 0.9922(8) 0.0524(6) 0.2480(4)
C24 C 0.8378(8) -0.0236(5) 0.2157(4)
C25 C 0.7196(6) 0.0197(4) 0.1682(3)
C26 C 1.0959(6) 0.4525(4) 0.3896(3)
C27 C 1.082(1) 0.8308(6) 0.4694(5)
C28 C 1.177(1) 0.8729(7) 0.5499(6)
H1 H 0.904(6) 0.396(5) 0.407(4)
H2 H 0.8892(5) 0.4898(4) 0.2547(3)
H3 H 0.609(6) 0.497(5) 0.389(3)
H4 H 0.6586(4) 0.2556(3) 0.2597(3)
H5 H 1.1449(6) 0.4117(4) 0.4354(3)
H6 H 0.6410(5) 0.4999(4) 0.2586(3)
H7 H 0.4329(5) 0.2925(4) 0.2808(3)
H8 H 0.3834(5) 0.3007(4) 0.1732(3)
H9 H 0.4741(6) 0.0846(5) 0.3124(4)
H10 H 0.3426(9) -0.1372(6) 0.2654(6)
H11 H 0.158(1) -0.2292(7) 0.1139(8)
H12 H 0.0902(7) -0.1085(8) 0.0093(5)
H13 H 0.2133(6) 0.1119(6) 0.0533(4)
H14 H 0.5377(5) 0.4333(4) 0.1047(3)
H15 H 0.4486(5) 0.2972(4) 0.0362(3)
H16 H 0.4498(6) 0.2811(4) -0.1182(3)
H17 H 0.5563(9) 0.3508(6) -0.2301(4)
H18 H 0.7958(9) 0.5115(7) -0.1795(5)
H19 H 0.9251(7) 0.6105(7) -0.0193(5)
H20 H 0.8160(7) 0.5441(6) 0.0940(4)
H21 H 0.6470(5) 0.1900(3) 0.0333(3)
H22 H 0.5346(5) 0.1243(3) 0.0832(3)
H23 H 0.9464(6) 0.3022(4) 0.1765(3)
H24 H 1.1408(6) 0.2261(5) 0.2575(3)
H25 H 1.0720(8) 0.0214(6) 0.2803(4)
H26 H 0.8099(8) -0.1078(5) 0.2262(4)
H27 H 0.6118(6) -0.0343(4) 0.1471(3)
H28 H 1.130(1) 0.8650(6) 0.4268(5)
H29 H 0.995(1) 0.8581(6) 0.4655(5)
H30 H 1.211(1) 0.9640(7) 0.5649(6)
H31 H 1.131(1) 0.8408(7) 0.5938(6)
H32 H 1.266(1) 0.8477(7) 0.5552(6)
O5 O 0.4851(4) 0.5793(3) 0.4003(2)
C29 C 0.549(1) 0.6902(9) 0.4805(6)
C30 C 0.529(3) 0.786(2) 0.454(1)
C31? C 0.651(3) 0.783(2) 0.480(1)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100308.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 15:26:32 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176971 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100308.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_1100308
loop_
_publ_author_name
'Tietze, Lutz-F.'
'von Kiedrowski, G\"unter'
'Harms, Klaus'
'Clegg, William'
'Sheldrick, George'
_publ_section_title
;
Stereocontrolled Intramolecular Diels-Alder Reaction of Heterodienes;
Studies on the Synthesis of Cannabinoids
;
_journal_coden_ASTM ACIEAY
_journal_issue 2
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 134
_journal_page_last 135
_journal_paper_doi 10.1002/anie.198001341
_journal_volume 19
_journal_year 1980
_chemical_formula_sum 'C16 H24 O2'
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_H-M 'P 21/n'
_cell_angle_alpha 90
_cell_angle_beta 90.03(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.907(3)
_cell_length_b 8.094(2)
_cell_length_c 14.868(5)
_cod_database_code 1100308
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1100309.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 08:26:08 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176910 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100309.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_1100309
loop_
_publ_author_name
'Harms, K.'
'Sheldrick, G. M.'
'Fischer, R.'
'Tietze, L. F.'
_publ_section_title
;
[(1RS,2RS,3SR)-3-Hydroxy-2-methylcyclopentyl]trimethylammonium chloride
;
_journal_coden_ASTM ACBCAR
_journal_issue 12
_journal_name_full
;
Acta Crystallographica, Section B: Structural Crystallography
and Crystal Chemistry
;
_journal_page_first 3206
_journal_page_last 3208
_journal_paper_doi 10.1107/S0567740880011338
_journal_volume 36
_journal_year 1980
_chemical_formula_sum 'C9 H20 Cl N O'
_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 4
_cell_length_a 7.440(2)
_cell_length_b 11.609(2)
_cell_length_c 12.295(3)
_cod_original_formula_sum 'C9 H20 Cl1 N1 O1'
_cod_database_code 1100309
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
H1 H 0.19810 -0.16870 -0.13360
O1 O 0.17940 -0.15860 -0.07710
N1 N 0.70190 0.04460 0.09590
C1 C 0.56410 -0.05070 0.07410
H2 H 0.64770 -0.11350 0.07000
C2 C 0.45840 -0.04860 -0.03310
H3 H 0.53430 -0.05160 -0.09610
C3 C 0.33350 -0.15160 -0.00880
H4 H 0.39730 -0.22210 -0.02200
C4 C 0.27550 -0.13470 0.10820
H5 H 0.16550 -0.09150 0.11100
H6 H 0.25840 -0.20790 0.14300
C5 C 0.42640 -0.06760 0.16380
H7 H 0.47640 -0.11130 0.22280
H8 H 0.38380 0.00510 0.19060
C6 C 0.35500 0.05880 -0.06070
H9 H 0.43330 0.11600 -0.09130
H10 H 0.29890 0.08900 0.00350
H11 H 0.26440 0.03870 -0.11290
C7 C 0.83790 0.04850 0.00590
H12 H 0.89120 -0.02640 -0.00140
H13 H 0.92970 0.10390 0.02260
H14 H 0.78020 0.06940 -0.06110
C8 C 0.79860 0.01490 0.19930
H15 H 0.89920 0.06580 0.20810
H16 H 0.84030 -0.06330 0.19790
H17 H 0.71690 0.02490 0.25900
C9 C 0.62620 0.16400 0.10690
H18 H 0.52150 0.16220 0.15250
H19 H 0.59430 0.19360 0.03660
H20 H 0.71560 0.21280 0.13920
Cl1 Cl 0.16240 0.22460 0.19830
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
|
1100310.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 08:36:05 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176913 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100310.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_1100310
loop_
_publ_author_name
'Clegg, W.'
'Harms, K.'
'Sheldrick, G. M.'
'von Kiedrowski, G.'
'Tietze, L. F.'
_publ_section_title
;
(2S,6aR,10aR)-6,6,9-Trimethyl-1-oxo-2-phenylseleno-1,2,3,4,6a,7,8,9,10,10a-decahydro-6H-dibenzo[b,d]pyran
;
_journal_coden_ASTM ACBCAR
_journal_issue 12
_journal_name_full
;
Acta Crystallographica, Section B: Structural Crystallography
and Crystal Chemistry
;
_journal_page_first 3159
_journal_page_last 3162
_journal_paper_doi 10.1107/S0567740880011144
_journal_volume 36
_journal_year 1980
_chemical_formula_sum 'C22 H28 O2 Se'
_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 114.62(4)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.298(3)
_cell_length_b 9.915(2)
_cell_length_c 10.835(2)
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C22 H28 O2 Se1'
_cod_database_code 1100310
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
Se1 Se 0.17630 0.25110 0.18220
C1 C 0.08430 0.08740 -0.06150
C2 C 0.08110 0.08960 0.07820
H2 H 0.13110 0.01040 0.12530
C3 C -0.07140 0.08860 0.06460
H31 H -0.11440 0.00350 0.02740
H32 H -0.07060 0.10010 0.15280
C4 C -0.15940 0.20100 -0.02780
H41 H -0.13620 0.28400 0.02230
H42 H -0.25870 0.18090 -0.05510
C41 C -0.13280 0.21840 -0.15310
O5 O -0.24290 0.28740 -0.24880
C6 C -0.25020 0.29030 -0.38780
C61 C -0.09920 0.31040 -0.37710
H61 H -0.06970 0.39420 -0.32910
C7 C -0.08880 0.32940 -0.51530
H71 H -0.14980 0.40250 -0.56400
H72 H -0.11920 0.24800 -0.56750
C8 C 0.06300 0.36070 -0.49250
H81 H 0.06770 0.36410 -0.57910
H82 H 0.08860 0.44710 -0.44900
C9 C 0.17000 0.25680 -0.40450
H9 H 0.14950 0.17200 -0.45150
C10 C 0.15500 0.23990 -0.27090
H105 H 0.21950 0.17080 -0.21810
H106 H 0.17860 0.32350 -0.22190
C101 C 0.00120 0.19960 -0.29600
H101 H -0.01950 0.11600 -0.34530
C102 C -0.01870 0.17120 -0.16810
O11 O 0.16760 0.01370 -0.08190
C12 C -0.32140 0.15980 -0.45600
H121 H -0.33060 0.16580 -0.54770
H122 H -0.41330 0.14220 -0.45660
H123 H -0.25710 0.08780 -0.41000
C13 C -0.34410 0.41300 -0.45020
H131 H -0.36580 0.41790 -0.54520
H132 H -0.29700 0.49440 -0.40620
H133 H -0.43100 0.40240 -0.43860
C14 C 0.32040 0.29300 -0.38120
H141 H 0.38650 0.22820 -0.32230
H142 H 0.33910 0.37980 -0.33820
H143 H 0.33130 0.29800 -0.46490
C1' C 0.35950 0.25630 0.16400
C2' C 0.43110 0.14460 0.15680
H2' H 0.39610 0.05560 0.16000
C3' C 0.55850 0.16740 0.14390
H3' H 0.61130 0.09140 0.13410
C4' C 0.60940 0.29310 0.14440
H4' H 0.69990 0.30560 0.14040
C5' C 0.53050 0.40320 0.15160
H5' H 0.56620 0.49240 0.15080
C6' C 0.40180 0.38630 0.15900
H6' H 0.34460 0.46190 0.16140
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Se 1.22
|
1100311.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 15:43:03 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176974 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100311.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_1100311
loop_
_publ_author_name
'Enders, Dieter'
'Bachst\"adter, Gerhard'
'Kremer, Kenneth A. M.'
'Marsch, Michael'
'Harms, Klaus'
'Boche, Gernot'
_publ_section_title
;
Structure of a Chiral Lithium Azaenolate: Monomeric, Intramolecular
Chelated Lithio-2-acetylnaphthalene-SAMP-hydrazone
;
_journal_coden_ASTM ACIEAY
_journal_issue 11
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 1522
_journal_page_last 1524
_journal_paper_doi 10.1002/anie.198815221
_journal_volume 27
_journal_year 1988
_chemical_formula_sum 'C26 H37 Li N2 O3'
_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 101.01
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.894(1)
_cell_length_b 16.227(2)
_cell_length_c 9.707(2)
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C26 H37 Li1 N2 O3'
_cod_database_code 1100311
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
O1 O 0.6888(2) 0.56800 0.6004(2)
O2 O 0.4182(3) 0.7180(1) 0.5928(2)
O3 O 0.5255(3) 0.6420(1) 0.3280(2)
N1 N 0.3649(3) 0.4652(1) 0.6598(2)
N2 N 0.3094(3) 0.5177(1) 0.5387(2)
C1 C 0.5263(3) 0.4952(2) 0.7454(3)
C2 C 0.5452(4) 0.4406(2) 0.8742(3)
C3 C 0.3551(4) 0.4276(2) 0.8925(3)
C4 C 0.2477(4) 0.4665(2) 0.7594(3)
C5 C 0.1882(4) 0.4778(2) 0.4418(3)
C6 C 0.1227(4) 0.5295(2) 0.3154(3)
C7 C 0.1152(3) 0.6136(2) 0.3223(3)
C8 C 0.0594(3) 0.6637(2) 0.2003(3)
C9 C 0.0577(4) 0.7503(2) 0.2066(3)
C10 C 0.0121(4) 0.7962(2) 0.0872(3)
C11 C -0.0386(4) 0.7575(2) -0.0433(4)
C12 C -0.0428(4) 0.6734(2) -0.0528(3)
C13 C 0.0072(4) 0.6244(2) 0.0686(3)
C14 C 0.0114(4) 0.5375(2) 0.0639(3)
C15 C 0.0676(4) 0.4927(2) 0.1819(3)
C16 C 0.1218(4) 0.4001(2) 0.4475(3)
C17 C 0.6810(4) 0.4922(2) 0.6735(3)
C18 C 0.8444(4) 0.5746(2) 0.5451(3)
C19 C 0.2864(5) 0.7406(2) 0.6699(4)
C20 C 0.3366(4) 0.8224(2) 0.7382(4)
C21 C 0.5232(5) 0.8303(2) 0.7353(4)
C22 C 0.5611(5) 0.7728(2) 0.6320(4)
C23 C 0.5490(5) 0.5816(2) 0.2255(3)
C24 C 0.5007(5) 0.6197(2) 0.0860(4)
C25 C 0.5095(5) 0.7096(2) 0.1114(3)
C26 C 0.5442(5) 0.7211(2) 0.2684(3)
Li1 Li 0.4568(6) 0.6101(3) 0.5067(5)
H1 H 0.51960 0.55220 0.76530
H2 H 0.59640 0.38950 0.85730
H3 H 0.61310 0.46650 0.95370
H4 H 0.32880 0.37070 0.89880
H5 H 0.33570 0.45530 0.97430
H6 H 0.21420 0.52110 0.77670
H7 H 0.14760 0.43430 0.72560
H8 H 0.14800 0.63970 0.41090
H9 H 0.08760 0.77680 0.29520
H10 H 0.01620 0.85460 0.09290
H11 H -0.06590 0.78960 -0.12650
H12 H -0.08400 0.64680 -0.14010
H13 H -0.02830 0.50990 -0.02270
H14 H 0.07390 0.43440 0.17430
H15 H 0.78360 0.48480 0.74160
H16 H 0.66810 0.44770 0.60850
H17 H 0.84720 0.53090 0.48030
H18 H 0.94260 0.57110 0.61860
H19 H 0.84520 0.62590 0.49800
H20 H 0.27800 0.69990 0.73890
H21 H 0.17840 0.74540 0.60740
H22 H 0.31840 0.82320 0.83220
H23 H 0.27430 0.86620 0.68690
H24 H 0.54940 0.88470 0.70980
H25 H 0.58900 0.81760 0.82540
H26 H 0.58450 0.80160 0.55250
H27 H 0.65910 0.74100 0.67240
H28 H 0.66610 0.56430 0.24190
H29 H 0.47680 0.53550 0.23220
H30 H 0.58030 0.60390 0.02860
H31 H 0.38750 0.60360 0.04180
H32 H 0.40240 0.73450 0.07130
H33 H 0.59910 0.73350 0.07160
H34 H 0.65890 0.74010 0.29970
H35 H 0.46540 0.75920 0.29570
H36 H 0.169(4) 0.362(2) 0.521(4)
H37 H 0.031(4) 0.375(2) 0.363(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 0.93
N 0.68
O 0.68
|
1100312.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-03 04:42:56 +0200 (Thu, 03 Mar 2016) $
#$Revision: 177149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100312.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_1100312
loop_
_publ_author_name
'Ahlbrecht, Hubertus'
'Boche, Gernot'
'Harms, Klaus'
'Marsch, Michael'
'Sommer, Horst'
_publ_section_title
;
Chirale Homoenolat-\"Aquivalente, IV. Kristallstruktur einer chiralen
1-Aminoallyllithium-Verbindung: dimeres, intramolekular chelatisiertes
(3S)-3-Lithio-1-[(S)-2-(methoxymethyl)pyrrolidino]-1,3-diphenylpropen
;
_journal_coden_ASTM CHBEAM
_journal_issue 9
_journal_name_full 'Chemische Berichte'
_journal_page_first 1853
_journal_page_last 1858
_journal_paper_doi 10.1002/cber.19901230917
_journal_volume 123
_journal_year 1990
_chemical_formula_sum 'C56 H64 Li2 N2 O2'
_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 4
_cell_length_a 15.141(2)
_cell_length_b 15.338(2)
_cell_length_c 20.827(2)
_cod_database_code 1100312
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.06179(33) 0.73844(33) 0.51794(23)
O2 O 0.01527(38) 0.79604(30) 0.72124(25)
N1 N 0.07873(35) 0.56226(34) 0.53847(26)
N2 N -0.16296(40) 0.82372(32) 0.70690(27)
C1 C 0.12493(51) 0.56075(40) 0.60007(38)
C2 C 0.07656(54) 0.57291(43) 0.65423(34)
H1 H 0.1031(48) 0.5779(46) 0.6935(35)
C3 C -0.01457(51) 0.58378(43) 0.66102(35)
H2 H -0.0515(50) 0.5586(45) 0.6293(34)
C4 C -0.05726(52) 0.58238(38) 0.72411(34)
C5 C -0.01145(49) 0.59690(36) 0.78219(39)
H3 H 0.05009(49) 0.61184(36) 0.78066(39)
C6 C -0.05392(61) 0.58993(41) 0.84195(35)
H4 H -0.02104(61) 0.59869(41) 0.88083(35)
C7 C -0.14277(61) 0.57073(44) 0.84468(40)
H5 H -0.17133(61) 0.56497(44) 0.88562(40)
C8 C -0.19023(53) 0.55921(44) 0.78980(44)
H6 H -0.25250(53) 0.54774(44) 0.79178(44)
C9 C -0.14716(51) 0.56531(38) 0.72939(37)
H7 H -0.18103(51) 0.55708(38) 0.69090(37)
C10 C 0.22029(54) 0.53747(46) 0.60036(35)
C11 C 0.27632(54) 0.57924(48) 0.64378(35)
H8 H 0.25310(54) 0.62485(48) 0.67046(35)
C12 C 0.36437(59) 0.55621(57) 0.64949(41)
H9 H 0.40108(59) 0.58425(57) 0.68089(41)
C13 C 0.40057(57) 0.49103(55) 0.60871(41)
H10 H 0.46151(57) 0.47439(55) 0.61214(41)
C14 C 0.34674(60) 0.45308(49) 0.56490(38)
H11 H 0.37001(60) 0.40937(49) 0.53657(38)
C15 C 0.26131(57) 0.47576(47) 0.56062(34)
H12 H 0.22581(57) 0.44803(47) 0.52835(34)
C16 C 0.03862(51) 0.47744(45) 0.51567(31)
H13 H 0.07262(51) 0.42877(45) 0.53081(31)
H14 H -0.02113(51) 0.47216(45) 0.53059(31)
C17 C 0.04123(58) 0.48175(51) 0.44223(35)
H15 H 0.08552(58) 0.44337(51) 0.42523(35)
H16 H -0.01519(58) 0.46704(51) 0.42422(35)
C18 C 0.06494(50) 0.57887(54) 0.42855(32)
H17 H 0.01305(50) 0.61483(54) 0.42867(32)
H18 H 0.09479(50) 0.58477(54) 0.38812(32)
C19 C 0.12504(46) 0.60188(51) 0.48344(33)
H19 H 0.18359(46) 0.58142(51) 0.47417(33)
C20 C 0.14192(52) 0.69800(49) 0.49683(38)
H20 H 0.16203(52) 0.72588(49) 0.45824(38)
H21 H 0.18621(52) 0.70356(49) 0.52956(38)
C21 C 0.07280(56) 0.82530(48) 0.52606(43)
H22 H 0.01854(56) 0.83753(48) 0.54812(43)
H23 H 0.07541(56) 0.85896(48) 0.48725(43)
H24 H 0.12178(56) 0.84035(48) 0.55314(43)
C22 C -0.16986(48) 0.86986(43) 0.64626(35)
C23 C -0.16285(54) 0.82442(45) 0.59142(33)
H25 H -0.1785(52) 0.8461(48) 0.5551(35)
C24 C -0.15188(53) 0.73254(43) 0.58302(33)
H26 H -0.1670(56) 0.7000(46) 0.6144(35)
C25 C -0.15997(46) 0.69207(41) 0.52122(37)
C26 C -0.18212(46) 0.60166(45) 0.51675(35)
H27 H -0.19053(46) 0.56860(45) 0.55541(35)
C27 C -0.19213(46) 0.56090(47) 0.45781(40)
H28 H -0.20622(46) 0.49991(47) 0.45638(40)
C28 C -0.18182(52) 0.60649(60) 0.40139(39)
H29 H -0.19181(52) 0.57864(60) 0.36075(39)
C29 C -0.15660(51) 0.69469(48) 0.40444(36)
H30 H -0.14758(51) 0.72709(48) 0.36555(36)
C30 C -0.14457(47) 0.73429(44) 0.46279(35)
H31 H -0.12490(47) 0.79378(44) 0.46358(35)
C31 C -0.19301(47) 0.96533(42) 0.64666(33)
C32 C -0.15652(52) 1.02115(44) 0.60078(33)
H32 H -0.11367(52) 0.99839(44) 0.57122(33)
C33 C -0.17947(56) 1.1061(5) 0.59677(36)
H33 H -0.15518(56) 1.14227(50) 0.56355(36)
C34 C -0.23795(60) 1.14021(47) 0.64042(39)
H34 H -0.25318(60) 1.20089(47) 0.63815(39)
C35 C -0.27480(53) 1.08903(53) 0.68707(38)
H35 H -0.31591(53) 1.11300(53) 0.71740(38)
C36 C -0.25067(54) 1.00056(45) 0.68950(34)
H36 H -0.27571(54) 0.96409(45) 0.72223(34)
C37 C -0.24582(56) 0.78831(44) 0.73440(32)
H37 H -0.29592(56) 0.82087(44) 0.71946(32)
H38 H -0.25278(56) 0.72807(44) 0.72294(32)
C38 C -0.23521(73) 0.79764(54) 0.80700(38)
H39 H -0.25193(73) 0.74476(54) 0.82846(38)
H40 H -0.27073(73) 0.84496(54) 0.82262(38)
C39 C -0.13779(70) 0.81671(51) 0.81731(35)
H41 H -0.10403(70) 0.76379(51) 0.81912(35)
H42 H -0.1285(7) 0.84960(51) 0.85595(35)
C40 C -0.11476(67) 0.86938(48) 0.75916(37)
H43 H -0.13104(67) 0.92921(48) 0.76571(37)
C41 C -0.01880(69) 0.87769(47) 0.74435(40)
H44 H 0.01259(69) 0.89448(47) 0.78244(40)
H45 H -0.01092(69) 0.92142(47) 0.71187(40)
C42 C 0.10788(60) 0.79738(56) 0.71428(52)
H46 H 0.13681(60) 0.75142(56) 0.69113(52)
H47 H 0.13357(60) 0.80255(56) 0.75625(52)
H48 H 0.11503(60) 0.85132(56) 0.69148(52)
C43 C 0.06048(47) 0.80444(56) 0.32189(39)
C44 C 0.09299(47) 0.88868(56) 0.33074(39)
C45 C 0.08877(47) 0.94905(56) 0.28073(39)
C46 C 0.05204(47) 0.92516(56) 0.22188(39)
C47 C 0.01953(47) 0.84091(56) 0.21303(39)
C48 C 0.02375(47) 0.78055(56) 0.26304(39)
H49 H 0.06339(47) 0.76290(56) 0.35630(39)
H50 H 0.11827(47) 0.90512(56) 0.37124(39)
H51 H 0.11114(47) 1.00703(56) 0.28682(39)
H52 H 0.04913(47) 0.96670(56) 0.18746(39)
H53 H -0.00575(47) 0.82448(56) 0.17253(39)
C49 C -0.00995(85) 0.69055(64) 0.24673(53)
H54 H -0.00430(85) 0.65417(64) 0.28401(53)
H55 H 0.02469(85) 0.66671(64) 0.21235(53)
H56 H -0.07082(85) 0.69309(64) 0.23397(53)
C50 C 0.2363(11) 0.20249(48) 0.50840(31)
C51 C 0.3229(11) 0.18793(48) 0.48838(31)
C52 C 0.3392(11) 0.14406(48) 0.43091(31)
C53 C 0.2688(11) 0.11475(48) 0.39346(31)
C54 C 0.1822(11) 0.12931(48) 0.41348(31)
C55 C 0.1659(11) 0.17318(48) 0.47095(31)
H57 H 0.2250(11) 0.23267(48) 0.54794(31)
H58 H 0.3714(11) 0.20809(48) 0.51414(31)
H59 H 0.3989(11) 0.13404(48) 0.41713(31)
H60 H 0.2800(11) 0.08456(48) 0.35392(31)
H61 H 0.1337(11) 0.10915(48) 0.38772(31)
C56 C 0.07094(89) 0.1899(11) 0.48576(66)
H62 H 0.06460(89) 0.2199(11) 0.52594(66)
H63 H 0.03854(89) 0.1361(11) 0.48721(66)
H64 H 0.04835(89) 0.2257(11) 0.45174(66)
Li1 Li -0.01551(86) 0.66369(77) 0.55967(59)
Li2 Li -0.07116(82) 0.72639(67) 0.68208(57)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.72
H 0.23
Li 1.27
N 0.68
O 0.68
|
1100313.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 20:46:04 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177562 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100313.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_1100313
loop_
_publ_author_name
'Priepke, Henning'
'Br\"uckner, Reinhard'
'Harms, Klaus'
_publ_section_title
;
Asymmetric Induction in the Wittig-Still Rearrangement of Ethers
Containing an Allylic Stereocenter -- Diastereocontrol by Allylic
Nitrogen
;
_journal_coden_ASTM CHBEAM
_journal_issue 3
_journal_name_full 'Chemische Berichte'
_journal_page_first 555
_journal_page_last 563
_journal_paper_doi 10.1002/cber.19901230323
_journal_volume 123
_journal_year 1990
_chemical_formula_sum 'C26 H29 N O'
_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 94.741(1)
_cell_angle_beta 97.68(1)
_cell_angle_gamma 102.49(1)
_cell_formula_units_Z 2
_cell_length_a 9.425(2)
_cell_length_b 9.490(2)
_cell_length_c 12.386(1)
_cod_original_formula_sum 'C26 H29 N1 O1'
_cod_database_code 1100313
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
O1 O 0.29712(30) 0.95340(29) 0.22035(21)
N1 N 0.06176(24) 0.76482(24) 0.29451(19)
C1 C 0.38268(36) 0.91380(41) 0.31177(28)
H1 H 0.40799(36) 0.82421(41) 0.28961(28)
H2 H 0.47083(36) 0.98883(41) 0.33318(28)
C2 C 0.30357(31) 0.89351(32) 0.41003(25)
H3 H 0.37332(31) 0.87550(32) 0.46812(25)
C3 C 0.26683(37) 1.02734(35) 0.46085(30)
H4 H 0.22297(37) 1.01843(35) 0.52634(30)
C4 C 0.28835(55) 1.15505(47) 0.42520(46)
C5 C 0.17533(29) 0.75631(30) 0.38702(24)
H5 H 0.21662(29) 0.67751(30) 0.36268(24)
C6 C 0.11357(32) 0.71071(33) 0.49171(25)
H6 H 0.03101(32) 0.62933(33) 0.47107(25)
H7 H 0.08185(32) 0.79079(33) 0.52554(25)
C7 C 0.22535(32) 0.66825(32) 0.57389(26)
C8 C 0.28720(35) 0.55318(36) 0.54762(30)
H8 H 0.25999(35) 0.50023(36) 0.47567(30)
C9 C 0.38784(41) 0.51353(44) 0.62382(39)
H9 H 0.42925(41) 0.43264(44) 0.60479(39)
C10 C 0.42888(45) 0.58893(52) 0.72638(40)
H10 H 0.49878(45) 0.56100(52) 0.77921(40)
C11 C 0.37021(50) 0.70349(49) 0.75305(34)
H11 H 0.39989(50) 0.75729(49) 0.82461(34)
C12 C 0.26819(41) 0.74301(38) 0.67786(29)
H12 H 0.22653(41) 0.82332(38) 0.69802(29)
C13 C -0.05165(31) 0.83999(34) 0.32643(26)
H13 H -0.11866(31) 0.77512(34) 0.36189(26)
H14 H -0.00379(31) 0.92459(34) 0.37671(26)
C14 C -0.13779(34) 0.88654(34) 0.23006(26)
C15 C -0.28744(35) 0.83615(37) 0.20461(29)
H15 H -0.33768(35) 0.76943(37) 0.24880(29)
C16 C -0.36758(41) 0.87946(42) 0.11657(31)
H16 H -0.47238(41) 0.84365(42) 0.10076(31)
C17 C -0.29785(45) 0.97270(45) 0.05246(33)
H17 H -0.35262(45) 1.00224(45) -0.00924(33)
C18 C -0.14863(47) 1.02388(47) 0.07702(35)
H18 H -0.09888(47) 1.09001(47) 0.03221(35)
C19 C -0.06943(40) 0.98225(42) 0.16437(33)
H19 H 0.03511(40) 1.01996(42) 0.18035(33)
C20 C -0.01261(32) 0.61865(32) 0.23657(27)
H20 H -0.04602(32) 0.55633(32) 0.28973(27)
H21 H -0.09552(32) 0.62783(32) 0.18574(27)
C21 C 0.08696(32) 0.55067(32) 0.17450(26)
C22 C 0.14973(40) 0.61725(39) 0.09251(28)
H22 H 0.13415(40) 0.71075(39) 0.07719(28)
C23 C 0.23560(45) 0.55065(50) 0.03147(32)
H23 H 0.27899(45) 0.59832(50) -0.02559(32)
C24 C 0.25836(44) 0.41787(52) 0.05239(38)
H24 H 0.31821(44) 0.37232(52) 0.01045(38)
C25 C 0.19672(45) 0.35066(44) 0.13206(40)
H25 H 0.21228(45) 0.25679(44) 0.14627(40)
C26 C 0.11116(38) 0.41575(36) 0.19358(32)
H26 H 0.06811(38) 0.36660(36) 0.25017(32)
H27 H 0.1825(38) 0.8924(36) 0.2172(28)
H28 H 0.3328(38) 1.1658(37) 0.3506(29)
H29 H 0.2596(37) 1.2311(39) 0.4698(29)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100314.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 20:46:04 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177562 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100314.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_1100314
loop_
_publ_author_name
'Priepke, Henning'
'Br\"uckner, Reinhard'
'Harms, Klaus'
_publ_section_title
;
Asymmetric Induction in the Wittig-Still Rearrangement of Ethers
Containing an Allylic Stereocenter -- Diastereocontrol by Allylic
Nitrogen
;
_journal_coden_ASTM CHBEAM
_journal_issue 3
_journal_name_full 'Chemische Berichte'
_journal_page_first 555
_journal_page_last 563
_journal_paper_doi 10.1002/cber.19901230323
_journal_volume 123
_journal_year 1990
_chemical_formula_sum 'C20 H28 N2 O4'
_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 4
_cell_length_a 9.939(2)
_cell_length_b 8.520(2)
_cell_length_c 23.674(1)
_cod_database_code 1100314
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.35369(19) 0.32671(26) 0.54759(8)
O2 O 0.57291(20) 0.39622(26) 0.55573(8)
O3 O 0.43805(19) 0.17735(24) 0.37369(7)
O4 O 0.63095(19) 0.05715(26) 0.34632(7)
N1 N 0.51476(22) -0.02651(30) 0.42283(9)
N2 N 0.41370(22) 0.46498(35) 0.62153(10)
C1 C 0.47364(45) -0.02582(46) 0.60384(13)
H1 H 0.54723(45) -0.04909(46) 0.62869(13)
H2 H 0.38263(45) -0.04009(46) 0.61639(13)
C2 C 0.49722(36) 0.02521(41) 0.55202(13)
H3 H 0.58895(36) 0.03769(41) 0.54014(13)
C3 C 0.39019(30) 0.06487(37) 0.51132(11)
H4 H 0.30969(30) 0.03793(37) 0.53152(11)
C4 C 0.38375(32) 0.23789(39) 0.49710(11)
H5 H 0.31433(32) 0.25527(39) 0.46961(11)
H6 H 0.46867(32) 0.27130(39) 0.48198(11)
C5 C 0.39036(28) -0.03631(36) 0.45662(11)
H7 H 0.31373(28) 0.00634(36) 0.43729(11)
C6 C 0.38190(37) -0.21399(38) 0.46842(14)
H8 H 0.33150(37) -0.26537(38) 0.43918(14)
H9 H 0.33980(37) -0.23293(38) 0.50427(14)
C7 C 0.52648(40) -0.27225(44) 0.46868(15)
H10 H 0.53084(40) -0.38014(44) 0.45713(15)
H11 H 0.56541(40) -0.26139(44) 0.50559(15)
C8 C 0.59687(34) -0.16848(40) 0.42662(13)
H12 H 0.60241(34) -0.21939(40) 0.39052(13)
H13 H 0.68579(34) -0.1434(4) 0.43963(13)
C9 C 0.53456(29) 0.06966(36) 0.37847(12)
C10 C 0.45003(36) 0.30658(39) 0.33235(12)
C11 C 0.44522(38) 0.24166(45) 0.27290(11)
H14 H 0.44069(38) 0.32802(45) 0.24692(11)
H15 H 0.36532(38) 0.17905(45) 0.26950(11)
H16 H 0.52259(38) 0.17846(45) 0.26441(11)
C12 C 0.32533(39) 0.40273(48) 0.34507(15)
H17 H 0.32588(39) 0.49370(48) 0.32114(15)
H18 H 0.33255(39) 0.43484(48) 0.38382(15)
H19 H 0.24284(39) 0.34603(48) 0.33972(15)
C13 C 0.57684(38) 0.40135(43) 0.34408(14)
H20 H 0.57854(38) 0.49591(43) 0.32205(14)
H21 H 0.65389(38) 0.33831(43) 0.33496(14)
H22 H 0.57869(38) 0.42752(43) 0.38352(14)
C14 C 0.45794(34) 0.39702(38) 0.57366(11)
C15 C 0.48942(28) 0.55657(37) 0.65972(11)
C16 C 0.62885(31) 0.55492(43) 0.66150(12)
H23 H 0.67905(31) 0.49064(43) 0.63572(12)
C17 C 0.69474(33) 0.64625(45) 0.70064(14)
H24 H 0.79131(33) 0.64570(45) 0.70140(14)
C18 C 0.62635(39) 0.73797(46) 0.73863(14)
H25 H 0.67406(39) 0.80239(46) 0.76519(14)
C19 C 0.48793(44) 0.73649(49) 0.73691(14)
H26 H 0.43817(44) 0.79798(49) 0.76371(14)
C20 C 0.42023(33) 0.64733(38) 0.69804(12)
H27 H 0.32365(33) 0.64825(38) 0.69759(12)
H28 H 0.3337(30) 0.4718(50) 0.6247(15)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100315.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 05:22:03 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177606 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100315.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_1100315
loop_
_publ_author_name
'Marsch, Michael'
'Harms, Klaus'
'Lochmann, Lubomir'
'Boche, Gernot'
_publ_section_title
;
[nBuLi · LiOtBu]~4~, Solid-State Structure of
an n-Butyllithium--Lithiumtert-Butoxide Complex
;
_journal_coden_ASTM ACIEAY
_journal_issue 3
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 308
_journal_page_last 309
_journal_paper_doi 10.1002/anie.199003081
_journal_volume 29
_journal_year 1990
_chemical_formula_sum 'C32 H72 Li8 O4'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 101.83(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.024(6)
_cell_length_b 23.659(9)
_cell_length_c 16.377(18)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100315
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.10082(60) 0.65319(26) 0.16987(39)
H1 H -0.1003(47) 0.6888(19) 0.1324(28)
H2 H -0.1553(45) 0.6721(22) 0.2007(31)
C2 C -0.17465(65) 0.60772(31) 0.11544(40)
H3 H -0.1856(47) 0.5724(20) 0.1525(30)
H4 H -0.1366(46) 0.5977(22) 0.0639(29)
C3 C -0.29894(58) 0.62420(27) 0.06603(36)
H5 H -0.34929(58) 0.63613(27) 0.10424(36)
H6 H -0.28795(58) 0.65519(27) 0.03041(36)
C4 C -0.36647(51) 0.57764(27) 0.01236(32)
H7 H -0.44513(51) 0.59144(27) -0.01727(32)
H8 H -0.37933(51) 0.54639(27) 0.04700(32)
H9 H -0.31798(51) 0.56545(27) -0.02683(32)
C5 C -0.03223(55) 0.58963(27) 0.36112(37)
H10 H -0.1100(44) 0.5701(22) 0.3384(32)
H11 H -0.0045(50) 0.5640(21) 0.4064(30)
C6 C -0.08551(59) 0.63344(30) 0.41133(38)
H12 H -0.0088(42) 0.658(2) 0.4601(27)
H13 H -0.1451(46) 0.6586(21) 0.3698(30)
C7 C -0.15828(58) 0.61272(25) 0.47286(37)
H14 H -0.22743(58) 0.59119(25) 0.44348(37)
H15 H -0.10583(58) 0.58885(25) 0.51254(37)
C8 C -0.20690(54) 0.65981(26) 0.51960(34)
H16 H -0.25269(54) 0.64398(26) 0.55803(34)
H17 H -0.26025(54) 0.68386(26) 0.48071(34)
H18 H -0.13865(54) 0.68151(26) 0.54977(34)
C9 C 0.43679(60) 0.56013(26) 0.21270(36)
H19 H 0.3935(48) 0.5267(19) 0.1772(29)
H20 H 0.4748(50) 0.5768(23) 0.1755(31)
C10 C 0.53940(71) 0.53467(30) 0.27690(45)
H21 H 0.5022(49) 0.5050(21) 0.3131(30)
H22 H 0.5810(51) 0.5657(21) 0.3181(31)
C11 C 0.6370(6) 0.49613(31) 0.24913(40)
H23 H 0.70151(60) 0.48840(31) 0.29683(40)
H24 H 0.67118(60) 0.51588(31) 0.20786(40)
C12 C 0.58840(66) 0.44455(26) 0.21506(43)
H25 H 0.65310(66) 0.42265(26) 0.19914(43)
H26 H 0.52425(66) 0.45157(26) 0.16688(43)
H27 H 0.55458(66) 0.42409(26) 0.25585(43)
C13 C 0.46645(61) 0.69295(27) 0.30442(40)
H28 H 0.4503(51) 0.7195(21) 0.3426(30)
H29 H 0.5455(45) 0.6768(22) 0.3314(31)
C14 C 0.50818(62) 0.72730(28) 0.23647(40)
H30 H 0.5278(46) 0.7006(20) 0.1915(29)
H31 H 0.4309(44) 0.7555(20) 0.2056(29)
C15 C 0.60955(59) 0.76863(27) 0.26117(35)
H32 H 0.58379(59) 0.79575(27) 0.29778(35)
H33 H 0.68111(59) 0.74867(27) 0.29058(35)
C16 C 0.64621(51) 0.80035(23) 0.19021(33)
H34 H 0.71225(51) 0.82610(23) 0.21192(33)
H35 H 0.57621(51) 0.82113(23) 0.16035(33)
H36 H 0.67353(51) 0.77405(23) 0.15314(33)
O1 O 0.12047(30) 0.53580(14) 0.23718(19)
C17 C 0.10892(61) 0.47631(26) 0.23147(38)
C18 C 0.13276(53) 0.45576(22) 0.14920(35)
H37 H 0.12457(53) 0.41538(22) 0.14632(35)
H38 H 0.21510(53) 0.46621(22) 0.14429(35)
H39 H 0.07380(53) 0.47259(22) 0.10451(35)
C19 C -0.01782(57) 0.45746(23) 0.23969(39)
H40 H -0.02300(57) 0.41703(23) 0.23559(39)
H41 H -0.07872(57) 0.47407(23) 0.19592(39)
H42 H -0.03292(57) 0.46922(23) 0.29281(39)
C20 C 0.20480(58) 0.44950(22) 0.29910(36)
H43 H 0.19718(58) 0.40912(22) 0.29537(36)
H44 H 0.19231(58) 0.46183(22) 0.35261(36)
H45 H 0.28605(58) 0.46046(22) 0.29244(36)
O2 O 0.21481(30) 0.64312(13) 0.13138(21)
C21 C 0.19850(61) 0.64618(28) 0.04366(35)
C22 C 0.09268(53) 0.68394(29) 0.00736(31)
H46 H 0.08369(53) 0.68525(29) -0.05216(31)
H47 H 0.10841(53) 0.72131(29) 0.02987(31)
H48 H 0.01789(53) 0.66955(29) 0.02102(31)
C23 C 0.31633(49) 0.66917(25) 0.02145(29)
H49 H 0.30598(49) 0.67137(25) -0.03810(29)
H50 H 0.38434(49) 0.64448(25) 0.04332(29)
H51 H 0.33311(49) 0.70618(25) 0.04509(29)
C24 C 0.17614(63) 0.58668(27) 0.00800(31)
H52 H 0.16489(63) 0.58815(27) -0.05165(31)
H53 H 0.10322(63) 0.57117(27) 0.02295(31)
H54 H 0.24623(63) 0.56325(27) 0.03025(31)
O3 O 0.30006(30) 0.60790(13) 0.38957(20)
C25 C 0.34114(63) 0.60474(28) 0.47689(37)
C26 C 0.47634(56) 0.59505(29) 0.49856(32)
H55 H 0.50282(56) 0.59302(29) 0.55809(32)
H56 H 0.51831(56) 0.62565(29) 0.47756(32)
H57 H 0.49574(56) 0.56019(29) 0.47410(32)
C27 C 0.31508(63) 0.66021(29) 0.51503(33)
H58 H 0.34281(63) 0.65839(29) 0.57449(33)
H59 H 0.22762(63) 0.66761(29) 0.50181(33)
H60 H 0.35822(63) 0.69000(29) 0.49311(33)
C28 C 0.27553(65) 0.55827(33) 0.51177(35)
H61 H 0.30426(65) 0.55657(33) 0.57115(35)
H62 H 0.29218(65) 0.52294(33) 0.48739(35)
H63 H 0.18795(65) 0.56540(33) 0.49919(35)
O4 O 0.13211(32) 0.71134(14) 0.28906(20)
C29 C 0.11333(62) 0.77051(26) 0.29319(41)
C30 C 0.2238(6) 0.79705(22) 0.35169(35)
H64 H 0.21127(60) 0.83709(22) 0.35456(35)
H65 H 0.2978(6) 0.78986(22) 0.33106(35)
H66 H 0.2320(6) 0.78093(22) 0.40634(35)
C31 C 0.00020(58) 0.78240(22) 0.32811(44)
H67 H -0.01172(58) 0.82250(22) 0.33064(44)
H68 H 0.01095(58) 0.76670(22) 0.38318(44)
H69 H -0.07096(58) 0.76559(22) 0.29283(44)
C32 C 0.10369(62) 0.79704(23) 0.21083(34)
H70 H 0.09103(62) 0.83697(23) 0.21536(34)
H71 H 0.03499(62) 0.78097(23) 0.17223(34)
H72 H 0.17876(62) 0.79051(23) 0.19118(34)
Li1 Li -0.02381(85) 0.57700(38) 0.23024(55)
Li2 Li 0.15393(88) 0.56960(39) 0.34480(54)
Li3 Li -0.00221(88) 0.66753(39) 0.30067(57)
Li4 Li 0.09449(93) 0.67804(39) 0.18006(57)
Li5 Li 0.28331(92) 0.68087(41) 0.34199(54)
Li6 Li 0.41783(87) 0.60257(41) 0.32651(53)
Li7 Li 0.37324(93) 0.65076(37) 0.19263(54)
Li8 Li 0.23232(86) 0.56956(41) 0.18128(56)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.94
H 0.23
Li 0.94
O 0.68
|
1100316.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 20:52:14 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177563 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100316.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_1100316
loop_
_publ_author_name
'Scheuplein, Stefan W.'
'Kusche, Andreas'
'Br\"uckner, Reinhard'
'Harms, Klaus'
_publ_section_title
;
Asymmetric Induction in the [2,3] Witting Rearrangement by Chiral
Substituents in the Allyl Moiety: 1,3-Asymmetric Induction
;
_journal_coden_ASTM CHBEAM
_journal_issue 4
_journal_name_full 'Chemische Berichte'
_journal_page_first 917
_journal_page_last 925
_journal_paper_doi 10.1002/cber.19901230443
_journal_volume 123
_journal_year 1990
_chemical_formula_sum 'C15 H26 O3 Si'
_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 109.220(6)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.963(1)
_cell_length_b 10.014(1)
_cell_length_c 12.011(2)
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C15 H26 O3 Si1'
_cod_database_code 1100316
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
Si1 Si 0.10587(22) 0.05480 0.66560(13)
O1 O -0.35455(36) -0.41464(36) 0.85612(28)
O2 O -0.20536(45) -0.35393(41) 0.73452(29)
O3 O 0.46855(38) -0.15597(36) 1.07173(27)
C1 C 0.20336(73) -0.05009(59) 0.79672(47)
C2 C 0.26792(63) -0.12459(58) 0.87469(47)
C3 C 0.34708(61) -0.22149(52) 0.97190(43)
H1 H 0.41365(61) -0.28690(52) 0.94548(43)
C4 C 0.19902(57) -0.29632(49) 1.00395(40)
H2 H 0.12999(57) -0.23492(49) 1.03248(40)
C5 C 0.07330(62) -0.36252(56) 0.89466(47)
C6 C 0.12000(68) -0.46629(60) 0.84578(55)
H3 H 0.24184(68) -0.47853(60) 0.85069(55)
H4 H 0.03184(68) -0.53053(60) 0.80479(55)
C7 C 0.28375(69) -0.39592(53) 1.10237(44)
H5 H 0.19220(69) -0.44245(53) 1.12237(44)
H6 H 0.35859(69) -0.34917(53) 1.17042(44)
H7 H 0.35380(69) -0.45888(53) 1.07632(44)
C8 C -0.50611(78) -0.28493(64) 0.68363(51)
H8 H -0.62168(78) -0.31146(64) 0.68417(51)
H9 H -0.51053(78) -0.26855(64) 0.60396(51)
H10 H -0.47014(78) -0.20492(64) 0.72931(51)
C9 C -0.42537(72) -0.52442(60) 0.67061(48)
H11 H -0.43988(72) -0.51139(60) 0.58878(48)
H12 H -0.53488(72) -0.55633(60) 0.67802(48)
H13 H -0.33303(72) -0.58877(60) 0.70375(48)
C10 C -0.37546(65) -0.39359(56) 0.73551(46)
C11 C -0.10629(59) -0.29855(49) 0.84698(42)
H14 H -0.08151(59) -0.20513(49) 0.84342(42)
C12 C -0.22437(59) -0.32227(56) 0.92465(41)
H15 H -0.27900(59) -0.24072(56) 0.93715(41)
H16 H -0.15673(59) -0.36013(56) 0.99940(41)
C13 C 0.2654(11) 0.0871(14) 0.59523(70)
H17 H 0.3026(11) 0.0042(14) 0.57059(70)
H18 H 0.3665(11) 0.1314(14) 0.64927(70)
H19 H 0.2137(11) 0.1429(14) 0.52764(70)
C14 C 0.0434(14) 0.20886(67) 0.70856(70)
H20 H -0.0433(14) 0.19486(67) 0.74716(70)
H21 H -0.0069(14) 0.26388(67) 0.6402(7)
H22 H 0.1459(14) 0.25233(67) 0.76183(70)
C15 C -0.0738(13) -0.03024(97) 0.57054(69)
H23 H -0.1597(13) -0.04723(97) 0.60921(69)
H24 H -0.0340(13) -0.11346(97) 0.54837(69)
H25 H -0.1273(13) 0.02283(97) 0.50133(69)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Si 1.20
|
1100317.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-26 16:17:06 +0200 (Fri, 26 Feb 2016) $
#$Revision: 177015 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100317.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_1100317
loop_
_publ_author_name
'D\"otz, Karl Heinz'
'Sch\"afer, Thomas'
'Harms, Klaus'
_publ_section_title
;
Synthesis of Nitrogen Heterocycles by Diastereoselective Intramolecular
Aminocarbene Annelation
;
_journal_coden_ASTM ACIEAY
_journal_issue 2
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 176
_journal_page_last 177
_journal_paper_doi 10.1002/anie.199001761
_journal_volume 29
_journal_year 1990
_chemical_formula_sum 'C16 H15 Cr N O4'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 95.38(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.854(2)
_cell_length_b 13.399(1)
_cell_length_c 25.919(6)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C16 H15 Cr1 N1 O4'
_cod_database_code 1100317
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr1 Cr 0.03202(10) 0.12757(6) 0.14242(3)
Cr2 Cr 0.6267(1) 0.39108(6) 0.85216(3)
O1 O 0.26930(35) 0.25316(24) 0.22577(12)
O2 O -0.08129(46) 0.32881(29) 0.16834(15)
O3 O -0.27807(49) 0.04049(34) 0.14500(18)
O4 O -0.05471(43) 0.18172(28) 0.03198(14)
N1 N 0.46163(48) 0.28889(29) 0.13184(15)
C1 C 0.53472(61) 0.30809(37) 0.08345(19)
H1 H 0.48736(61) 0.36410(37) 0.06524(19)
H2 H 0.64095(61) 0.32144(37) 0.09172(19)
C2 C 0.51302(68) 0.21389(38) 0.05010(19)
H3 H 0.50173(68) 0.22978(38) 0.01379(19)
H4 H 0.59612(68) 0.16829(38) 0.05731(19)
C3 C 0.36482(62) 0.17128(36) 0.06771(18)
H5 H 0.28839(62) 0.18565(36) 0.03972(18)
C4 C 0.33637(64) 0.06057(35) 0.0766(2)
H6 H 0.42891(64) 0.02279(35) 0.08102(20)
C5 C 0.25454(63) 0.06128(36) 0.12497(22)
C6 C 0.16739(67) -0.01311(39) 0.14490(26)
H7 H 0.14670(67) -0.07446(39) 0.12639(26)
C7 C 0.11103(68) 0.00367(42) 0.19231(26)
H8 H 0.04908(68) -0.04672(42) 0.20598(26)
C8 C 0.14115(61) 0.09073(41) 0.22060(21)
H9 H 0.10070(61) 0.09936(41) 0.25330(21)
C9 C 0.23074(58) 0.16632(36) 0.20149(21)
C10 C 0.28275(57) 0.15306(34) 0.15236(21)
C11 C 0.37125(59) 0.21550(35) 0.12093(19)
C12 C 0.26096(71) 0.00186(40) 0.03030(21)
H10 H 0.31621(71) -0.00217(40) 0.00036(21)
H11 H 0.16539(71) 0.03436(40) 0.02109(21)
H12 H 0.24346(71) -0.06417(40) 0.04277(21)
C13 C 0.20132(63) 0.27571(42) 0.27281(19)
H13 H 0.23759(63) 0.34063(42) 0.28372(19)
H14 H 0.22843(63) 0.22824(42) 0.29992(19)
H15 H 0.09288(63) 0.27755(42) 0.26543(19)
C14 C -0.03883(63) 0.24903(41) 0.15817(20)
C15 C -0.15908(76) 0.07408(43) 0.14364(23)
C16 C -0.01761(61) 0.15791(41) 0.07503(22)
O5 O 0.77871(36) 0.21843(24) 0.78267(12)
O6 O 0.61870(52) 0.42590(34) 0.96513(15)
O7 O 0.30968(46) 0.46922(29) 0.83716(15)
O8 O 0.52384(50) 0.18521(29) 0.87360(18)
N2 N 1.04456(45) 0.21588(27) 0.87364(14)
C17 C 1.15612(58) 0.21438(33) 0.92156(17)
H16 H 1.11994(58) 0.17198(33) 0.94752(17)
H17 H 1.25329(58) 0.19099(33) 0.91331(17)
C18 C 1.16799(59) 0.32306(34) 0.94090(17)
H18 H 1.24713(59) 0.35851(34) 0.92597(17)
H19 H 1.18548(59) 0.32610(34) 0.97804(17)
C19 C 1.01067(57) 0.36402(31) 0.92132(17)
H20 H 0.95610(57) 0.36695(31) 0.95146(17)
C20 C 0.98391(59) 0.46901(32) 0.89869(17)
H21 H 1.07624(59) 0.49665(32) 0.88836(17)
C21 C 0.86245(58) 0.45091(33) 0.85414(18)
C22 C 0.76136(62) 0.51803(35) 0.8268(2)
H22 H 0.75826(62) 0.58691(35) 0.83684(20)
C23 C 0.66666(61) 0.48240(43) 0.78515(21)
H23 H 0.59767(61) 0.52811(43) 0.76652(21)
C24 C 0.66668(58) 0.38380(39) 0.76905(18)
H24 H 0.59821(58) 0.36227(39) 0.74010(18)
C25 C 0.76682(57) 0.31590(35) 0.79517(18)
C26 C 0.86168(54) 0.34754(30) 0.83922(17)
C27 C 0.97111(55) 0.29673(34) 0.87584(17)
C28 C 0.94851(74) 0.55316(35) 0.93595(19)
H25 H 1.03699(74) 0.56542(35) 0.95970(19)
H26 H 0.86540(74) 0.53448(35) 0.95500(19)
H27 H 0.92254(74) 0.61261(35) 0.91636(19)
C29 C 0.66105(63) 0.17744(47) 0.74521(23)
H28 H 0.68958(63) 0.10940(47) 0.73985(23)
H29 H 0.64845(63) 0.21157(47) 0.71249(23)
H30 H 0.56723(63) 0.17900(47) 0.76079(23)
C30 C 0.62403(64) 0.41346(41) 0.92103(22)
C31 C 0.43139(70) 0.43854(39) 0.84377(21)
C32 C 0.56144(66) 0.26684(41) 0.86520(23)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cr 1.35
N 0.68
O 0.68
|
1100318.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-26 16:36:27 +0200 (Fri, 26 Feb 2016) $
#$Revision: 177017 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100318.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_1100318
loop_
_publ_author_name
'Hollstein, Werner'
'Harms, Klaus'
'Marsch, Michael'
'Boche, Gernot'
_publ_section_title
;
X-Ray Structure Investigation of
2,2-Diphenyl-1-(phenylsulfonyl)cyclopropyllithium-Dimethoxyethane (2/3):
A Sulfonyl "Carbanion" Having an \a-C Atom with a Tetrahedral Configuration
;
_journal_coden_ASTM ACIEAY
_journal_issue 6
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 846
_journal_page_last 847
_journal_paper_doi 10.1002/anie.198808461
_journal_volume 27
_journal_year 1988
_chemical_formula_sum 'C54 H64 Li2 O10 S2'
_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 86.94(2)
_cell_angle_beta 88.69(2)
_cell_angle_gamma 85.89(2)
_cell_formula_units_Z 1
_cell_length_a 10.147(3)
_cell_length_b 10.693(2)
_cell_length_c 11.919(3)
_cod_database_code 1100318
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
C1 C 0.5558(7) 0.3155(6) 0.3954(5)
C2 C 0.5855(7) 0.2934(6) 0.2717(5)
C3 C 0.6084(8) 0.1854(7) 0.3618(6)
H1 H 0.543(7) 0.128(6) 0.361(5)
H2 H 0.708(6) 0.173(6) 0.358(5)
C4 C 0.7049(7) 0.3532(6) 0.2244(5)
C5 C 0.7479(8) 0.4569(7) 0.2691(5)
H3 H 0.6989(8) 0.4942(7) 0.3302(5)
C6 C 0.8617(8) 0.5097(7) 0.2277(6)
H4 H 0.8921(8) 0.5820(7) 0.2609(6)
C7 C 0.9312(7) 0.4572(7) 0.1381(6)
H5 H 1.0010(7) 0.4927(7) 0.1088(6)
C8 C 0.8856(8) 0.3533(7) 0.0916(5)
H6 H 0.9329(8) 0.3159(7) 0.0298(5)
C9 C 0.7711(7) 0.3028(6) 0.1343(5)
H7 H 0.7384(7) 0.2320(6) 0.1004(5)
C10 C 0.4789(7) 0.2825(6) 0.1900(5)
C11 C 0.4198(7) 0.3927(6) 0.1370(5)
H8 H 0.4499(7) 0.4723(6) 0.1546(5)
C12 C 0.3215(8) 0.3900(7) 0.0617(6)
H9 H 0.2854(8) 0.4668(7) 0.0255(6)
C13 C 0.2731(8) 0.2769(8) 0.0368(6)
H10 H 0.2007(8) 0.2754(8) -0.0134(6)
C14 C 0.3298(8) 0.1667(7) 0.0848(6)
H11 H 0.2986(8) 0.0875(7) 0.0671(6)
C15 C 0.4336(8) 0.1713(7) 0.1599(5)
H12 H 0.4744(8) 0.0939(7) 0.1913(5)
C16 C 0.2821(7) 0.2365(6) 0.4180(5)
C17 C 0.1834(8) 0.2699(6) 0.3420(5)
H13 H 0.1767(8) 0.3534(6) 0.3079(5)
C18 C 0.0946(7) 0.1862(7) 0.3144(5)
H14 H 0.0257(7) 0.2127(7) 0.2627(5)
C19 C 0.1028(9) 0.0646(7) 0.3596(6)
H15 H 0.0412(9) 0.0057(7) 0.3399(6)
C20 C 0.2020(9) 0.0307(7) 0.4338(6)
H16 H 0.2091(9) -0.0538(7) 0.4654(6)
C21 C 0.2926(8) 0.1130(7) 0.4653(5)
H17 H 0.3605(8) 0.0863(7) 0.5179(5)
C22 C 0.7303(8) 0.2362(7) 0.7888(6)
H18 H 0.7331(8) 0.1485(7) 0.7748(6)
H19 H 0.7424(8) 0.2460(7) 0.8674(6)
C23 C 0.8394(8) 0.2983(7) 0.7201(5)
H20 H 0.8412(8) 0.3850(7) 0.7368(5)
H21 H 0.9241(8) 0.2555(7) 0.7355(5)
C24 C 0.5012(8) 0.2476(8) 0.8195(7)
H22 H 0.4172(8) 0.2912(8) 0.8036(7)
H23 H 0.4971(7) 0.1601(8) 0.8066(7)
H24 H 0.5226(8) 0.2570(8) 0.8965(7)
C25 C 0.9073(8) 0.3375(7) 0.5335(6)
H25 H 0.8754(8) 0.3217(7) 0.4608(6)
H26 H 0.9053(8) 0.4264(7) 0.5419(6)
H27 H 0.9964(8) 0.3017(7) 0.5408(6)
C26 C 1.0574(7) -0.0154(8) -0.0483(6)
H28 H 1.0882(7) -0.0300(8) 0.0271(6)
H29 H 0.9875(7) -0.0689(8) -0.0602(6)
C27 C 1.1811(8) 0.0732(9) -0.1925(7)
H30 H 1.1960(8) 0.1446(9) -0.2422(7)
H31 H 1.1700(8) 0.0017(9) -0.2358(7)
H32 H 1.2556(8) 0.0558(9) -0.1444(7)
S1 S 0.4028(2) 0.3385(1) 0.4501(1)
O1 O 0.3478(4) 0.4648(3) 0.4111(3)
O2 O 0.4177(4) 0.3193(3) 0.5724(3)
O3 O 0.8055(5) 0.2871(4) 0.6054(3)
O4 O 0.6097(5) 0.2945(4) 0.7561(3)
O5 O 1.0763(6) 0.0932(5) -0.1131(4)
Li1 Li 0.6103(14) 0.364(1) 0.5860(9)
Li1A* Li 0.3897(14) 0.636(1) 0.4140(9)
O1A* O 0.6522(4) 0.5352(3) 0.5889(3)
C1A* C 0.4442(7) 0.6845(6) 0.6046(5)
O2A* O 0.5823(4) 0.6807(3) 0.4276(3)
O3A* O 0.1945(5) 0.7129(4) 0.3946(3)
O4A* O 0.3903(5) 0.7055(4) 0.2439(3)
S1A* S 0.5972(2) 0.6615(1) 0.5499(1)
C2A* C 0.4145(7) 0.7066(6) 0.7283(5)
C3A* C 0.3916(8) 0.8146(7) 0.6382(6)
C23A* C 0.1606(8) 0.7017(7) 0.2799(5)
C25A* C 0.0927(8) 0.6625(7) 0.4665(6)
C22A* C 0.2697(8) 0.7638(7) 0.2112(6)
C24A* C 0.4988(8) 0.7524(8) 0.1805(7)
C16A* C 0.7179(7) 0.7635(6) 0.5820(5)
C4A* C 0.2951(7) 0.6468(6) 0.7756(5)
C10A* C 0.5211(7) 0.7175(6) 0.8100(5)
H1A* H 0.457(7) 0.872(6) 0.639(5)
H2A* H 0.292(6) 0.827(6) 0.642(5)
H20A* H 0.1588(8) 0.6150(7) 0.2632(5)
H21A* H 0.0759(8) 0.7445(7) 0.2645(5)
H25A* H 0.1246(8) 0.6783(7) 0.5392(6)
H26A* H 0.0947(8) 0.5736(7) 0.4581(6)
H27A* H 0.0036(8) 0.6983(7) 0.4592(6)
H18A* H 0.2669(8) 0.8515(7) 0.2252(6)
H19A* H 0.2576(8) 0.7540(7) 0.1326(6)
H22A* H 0.5828(8) 0.7088(8) 0.1964(7)
H23A* H 0.5029(7) 0.8399(8) 0.1934(7)
H24A* H 0.4774(8) 0.7430(8) 0.1035(7)
C17A* C 0.8166(8) 0.7301(6) 0.6580(5)
C21A* C 0.7074(8) 0.8870(7) 0.5347(5)
C5A* C 0.2521(8) 0.5431(7) 0.7309(5)
C9A* C 0.2289(7) 0.6972(6) 0.8657(5)
C11A* C 0.5802(7) 0.6073(6) 0.8630(5)
C15A* C 0.5664(8) 0.8287(7) 0.8401(5)
H13A* H 0.8233(8) 0.6466(6) 0.6921(5)
C18A* C 0.9054(7) 0.8138(7) 0.6856(5)
C20A* C 0.7980(9) 0.9693(7) 0.5662(6)
H17A* H 0.6395(8) 0.9137(7) 0.4821(5)
H3A* H 0.3011(8) 0.5058(7) 0.6698(5)
C6A* C 0.1383(8) 0.4903(7) 0.7723(6)
C8A* C 0.1144(8) 0.6467(7) 0.9084(5)
H7A* H 0.2616(7) 0.7680(6) 0.8996(5)
H8A* H 0.5501(7) 0.5277(6) 0.8454(5)
C12A* C 0.6785(8) 0.6100(7) 0.9383(6)
C14A* C 0.6702(8) 0.8333(7) 0.9152(6)
H12A* H 0.5256(8) 0.9061(7) 0.8087(5)
H14A* H 0.9743(7) 0.7873(7) 0.7373(5)
C19A* C 0.8972(9) 0.9354(7) 0.6404(6)
H16A* H 0.7909(9) 1.0538(7) 0.5346(6)
H4A* H 0.1079(8) 0.4180(7) 0.7391(6)
C7A* C 0.0688(7) 0.5428(7) 0.8619(6)
H6A* H 0.0671(8) 0.6841(7) 0.9702(5)
H9A* H 0.7146(8) 0.5332(7) 0.9745(6)
C13A* C 0.7269(8) 0.7231(8) 0.9632(6)
H11A* H 0.7014(8) 0.9125(7) 0.9329(6)
H15A* H 0.9588(9) 0.9943(7) 0.6601(6)
H5A* H -0.0010(7) 0.5073(7) 0.8912(6)
H10A* H 0.7993(8) 0.7246(8) 1.0134(6)
C26A* C 0.9426(7) 0.0154(8) 0.0483(6)
H28A* H 0.9118(7) 0.0300(8) -0.0271(6)
H29A* H 1.0125(7) 0.0689(8) 0.0602(6)
O5A* O 0.9237(6) -0.0932(5) 0.1131(4)
C27A* C 0.8189(8) -0.0732(9) 0.1925(7)
H30A* H 0.8040(8) -0.1446(9) 0.2422(7)
H31A* H 0.8300(8) -0.0017(9) 0.2358(7)
H32A* H 0.7444(8) -0.0558(9) 0.1444(7)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.37
O 0.68
S 0.94
|
1100319.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 10:04:47 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176932 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100319.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_1100319
loop_
_publ_author_name
'Reetz, M. T.'
'Harms, K.'
'Reif, W.'
_publ_section_title
;
An X-ray structural analysis of a chiral \a-alkoxy-ketone/SnCl~4~ chelate
;
_journal_coden_ASTM TELEAY
_journal_issue 46
_journal_name_full 'Tetrahedron Letters'
_journal_page_first 5881
_journal_page_last 5884
_journal_paper_doi 10.1016/s0040-4039(00)82215-7
_journal_volume 29
_journal_year 1988
_chemical_formula_sum 'C12 H16 Cl4 O2 Sn'
_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 4
_cell_length_a 9.695(4)
_cell_length_b 12.819(3)
_cell_length_c 13.696(6)
_cod_original_formula_sum 'C12 H16 Cl4 O2 Sn1'
_cod_database_code 1100319
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 Sn 0.08304(3) 0.15661(2) 0.85991(2)
Cl1 Cl 0.0117(1) 0.2265(1) 0.70894(9)
Cl2 Cl 0.1806(2) 0.1234(1) 1.01450(9)
Cl3 Cl 0.1481(2) -0.0037(1) 0.7924(1)
Cl4 Cl -0.1440(1) 0.1232(1) 0.9113(1)
O1 O 0.2851(3) 0.2336(2) 0.8206(2)
O2 O 0.0773(3) 0.3190(2) 0.9081(2)
C1 C 0.0480(6) 0.5219(4) 0.9821(4)
C2 C 0.1538(5) 0.4949(4) 0.9052(4)
C3 C 0.1668(4) 0.3817(3) 0.8838(3)
C4 C 0.2935(4) 0.3450(4) 0.8298(3)
C5 C 0.4207(5) 0.1789(4) 0.8216(3)
C6 C 0.4896(4) 0.1860(4) 0.7248(3)
C7 C 0.6104(4) 0.2434(4) 0.7125(4)
C8 C 0.6695(5) 0.2547(4) 0.6221(4)
C9 C 0.6104(5) 0.207(4) 0.5413(4)
C10 C 0.4938(5) 0.1483(5) 0.5523(4)
C11 C 0.4334(5) 0.1365(3) 0.6437(4)
C12 C 0.3063(6) 0.3997(4) 0.7306(4)
H1 H 0.04500 0.59500 0.99200
H2 H -0.04000 0.49800 0.96100
H3 H 0.07200 0.48800 1.04100
H4 H 0.24100 0.52000 0.92700
H5 H 0.12900 0.53000 0.84700
H6 H 0.37500 0.36400 0.86400
H7 H 0.47800 0.21000 0.87000
H8 H 0.40600 0.10800 0.83700
H9 H 0.65200 0.27600 0.76800
H10 H 0.75100 0.29500 0.61600
H11 H 0.65000 0.21700 0.47900
H12 H 0.45500 0.11400 0.49700
H13 H 0.35300 0.09500 0.65100
H14 H 0.38700 0.37600 0.69800
H15 H 0.22800 0.38300 0.69200
H16 H 0.31100 0.47300 0.73900
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
O 0.68
Sn 1.46
|
1100320.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 10:04:47 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176932 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100320.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_1100320
loop_
_publ_author_name
'Reetz, M. T.'
'Harms, K.'
'Reif, W.'
_publ_section_title
;
An X-ray structural analysis of a chiral \a-alkoxy-ketone/SnCl~4~ chelate
;
_journal_coden_ASTM TELEAY
_journal_issue 46
_journal_name_full 'Tetrahedron Letters'
_journal_page_first 5881
_journal_page_last 5884
_journal_paper_doi 10.1016/s0040-4039(00)82215-7
_journal_volume 29
_journal_year 1988
_chemical_formula_sum 'C9 H10 Cl4 O2 Sn'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 99.43(3)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 14.876(2)
_cell_length_b 13.720(5)
_cell_length_c 14.101(6)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C9 H10 Cl4 O2 Sn1'
_cod_database_code 1100320
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 Sn 0.59025(3) 0.32381(3) 0.18702(3)
Cl1 Cl 0.5516(1) 0.1786(1) 0.2577(1)
Cl2 Cl 0.5838(1) 0.2863(1) 0.0244(1)
Cl3 Cl 0.4398(1) 0.3876(2) 0.1633(1)
Cl4 Cl 0.7485(1) 0.2963(2) 0.2261(2)
O1 O 0.6059(3) 0.4000(3) 0.3248(3)
O2 O 0.6320(3) 0.4799(3) 0.1668(3)
C1 C 0.6314(4) 0.4866(4) 0.3344(5)
C2 C 0.6537(4) 0.5378(4) 0.2498(4)
C3 C 0.6374(4) 0.5349(4) 0.4253(4)
C4 C 0.6656(5) 0.6310(5) 0.4356(5)
C5 C 0.6700(7) 0.6776(6) 0.5228(6)
C6 C 0.6446(5) 0.6266(6) 0.6016(6)
C7 C 0.6167(5) 0.5330(6) 0.5926(5)
C8 C 0.6135(5) 0.4859(5) 0.5036(5)
C9 C 0.6374(9) 0.5282(6) 0.0785(6)
H1 H 0.6195(4) 0.5974(4) 0.2409(4)
H2 H 0.7176(4) 0.5523(4) 0.2600(4)
H3 H 0.6818(5) 0.6653(5) 0.3815(5)
H4 H 0.6902(7) 0.7441(6) 0.5299(6)
H5 H 0.6472(5) 0.6591(6) 0.6623(6)
H6 H 0.5993(5) 0.4988(6) 0.6462(5)
H7 H 0.5945(5) 0.4191(5) 0.4968(5)
H8 H 0.6247(9) 0.4878(6) 0.0223(6)
H9 H 0.5856(9) 0.5688(6) 0.0825(6)
H10 H 0.6895(9) 0.5683(6) 0.0745(6)
Sn2 Sn 0.04633(3) 0.16299(3) 0.17314(4)
Cl5 Cl 0.0945(1) 0.1781(1) 0.0225(2)
Cl6 Cl 0.0922(1) -0.0013(1) 0.1908(2)
Cl7 Cl -0.0352(1) 0.1642(2) 0.3029(2)
Cl8 Cl 0.1732(1) 0.2449(2) 0.2573(2)
O3 O -0.0297(3) 0.2962(3) 0.1241(3)
O4 O -0.0874(3) 0.1204(3) 0.0839(4)
C10 C -0.0955(4) 0.2923(5) 0.0589(5)
C11 C -0.1339(5) 0.1951(4) 0.0245(6)
C12 C -0.1345(4) 0.3817(5) 0.0123(5)
C13 C -0.2042(4) 0.3788(6) -0.0684(5)
C14 C -0.2368(5) 0.4631(6) -0.1130(6)
C15 C -0.1989(5) 0.5501(6) -0.0798(6)
C16 C -0.1309(5) 0.5559(5) -0.0017(6)
C17 C -0.0979(4) 0.4711(5) 0.0448(5)
C18 C -0.1409(6) 0.0384(6) 0.0985(8)
H11 H -0.2293(4) 0.3172(6) -0.0918(5)
H12 H -0.1254(5) 0.1851(4) -0.0408(6)
H13 H -0.1978(5) 0.1931(4) 0.0281(6)
H14 H -0.2857(5) 0.4618(6) -0.1667(6)
H15 H -0.2204(5) 0.6088(6) -0.1131(6)
H16 H -0.1068(5) 0.6181(5) 0.0210(6)
H17 H -0.0496(4) 0.4739(5) 0.0990(5)
H18 H -0.1173(6) -0.0136(6) 0.1410(8)
H19 H -0.1770(6) 0.0117(6) 0.0419(8)
H20 H -0.1780(6) 0.0804(6) 0.1305(8)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
O 0.68
Sn 1.46
|
1100321.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 12:26:31 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178076 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100321.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_1100321
loop_
_publ_author_name
'Kneuper, Heinz-Josef'
'Harms, Klaus'
'Boche, Gernot'
_publ_section_title
;
Funktionalisierte\"Ubergangsmetallalkyle: Synthese und Kristallstruktur
von Ph~3~PAuCHPhSO~2~-t-Bu
;
_journal_coden_ASTM JORCAI
_journal_issue 1-2
_journal_name_full 'Journal of Organometallic Chemistry'
_journal_page_first 275
_journal_page_last 279
_journal_paper_doi 10.1016/0022-328x(89)85350-1
_journal_volume 364
_journal_year 1989
_chemical_formula_sum 'C29 H29 Au O2 P S'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 107.21(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.750(4)
_cell_length_b 14.001(5)
_cell_length_c 16.751(7)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C29 H29 Au1 O2 P1 S1'
_cod_database_code 1100321
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Au1 Au 0.15502(3) 0.08697(3) 0.34002(2)
S1 S 0.0133(2) 0.2089(2) 0.4281(2)
P1 P 0.3187(2) 0.0715(2) 0.2955(1)
O1 O 0.1225(5) 0.2110(5) 0.4947(3)
O2 O 0.0008(6) 0.2872(5) 0.3644(4)
C1 C 0.0009(7) 0.0991(7) 0.3807(5)
C2 C -0.1108(7) 0.0815(8) 0.3064(5)
C3 C -0.1800(9) 0.0048(8) 0.3106(6)
C4 C -0.2807(9) -0.0191(8) 0.2441(7)
C5 C -0.3113(9) 0.0376(9) 0.1748(6)
C6 C -0.2454(9) 0.1169(8) 0.1694(6)
C7 C -0.1428(8) 0.1377(7) 0.2342(5)
C8 C -0.1060(7) 0.2297(7) 0.4739(5)
C9 C -0.2240(8) 0.2412(9) 0.4083(6)
C10 C -0.1107(9) 0.1439(7) 0.5293(6)
C11 C -0.0711(9) 0.3184(7) 0.5272(6)
C12 C 0.2776(7) 0.0387(6) 0.1853(5)
C13 C 0.3320(8) -0.0305(6) 0.1509(5)
C14 C 0.2928(8) -0.0495(6) 0.0650(5)
C15 C 0.1960(8) -0.0009(7) 0.0159(5)
C16 C 0.1379(7) 0.0674(6) 0.0483(5)
C17 C 0.1787(7) 0.0848(7) 0.1335(5)
C18 C 0.3968(7) 0.1827(6) 0.2961(5)
C19 C 0.3707(8) 0.2614(7) 0.3395(5)
C20 C 0.4281(8) 0.3489(6) 0.3389(6)
C21 C 0.5084(8) 0.3587(7) 0.2938(5)
C22 C 0.5352(8) 0.2807(7) 0.2516(5)
C23 C 0.4802(7) 0.1934(6) 0.2532(5)
C24 C 0.4272(8) -0.0150(7) 0.3527(5)
C25 C 0.5434(8) 0.0086(8) 0.3940(6)
C26 C 0.6229(8) -0.0584(7) 0.4396(6)
C27 C 0.585(1) -0.1510(8) 0.4429(6)
C28 C 0.471(1) -0.1732(8) 0.4052(7)
C29 C 0.392(1) -0.1076(7) 0.3576(7)
H1 H -0.1595(9) -0.0339(8) 0.3601(6)
H2 H -0.3273(9) -0.0745(8) 0.2474(7)
H3 H -0.3801(9) 0.0218(9) 0.1291(6)
H4 H -0.2698(9) 0.1578(8) 0.1214(6)
H5 H -0.0938(8) 0.1910(7) 0.2292(5)
H6 H -0.2164(8) 0.2923(9) 0.3720(6)
H7 H -0.2816(8) 0.2585(9) 0.4362(6)
H8 H -0.2496(8) 0.1843(9) 0.3761(6)
H9 H -0.0354(9) 0.1145(7) 0.5565(6)
H10 H -0.1583(9) 0.1011(7) 0.4879(6)
H11 H -0.1515(9) 0.1579(7) 0.5698(6)
H12 H -0.0826(9) 0.3646(7) 0.4832(6)
H13 H 0.0093(9) 0.3221(7) 0.5631(6)
H14 H -0.1253(9) 0.3313(7) 0.5590(6)
H15 H 0.3975(8) -0.0661(6) 0.1862(5)
H16 H 0.3332(8) -0.0958(6) 0.0408(5)
H17 H 0.1678(8) -0.0149(7) -0.0428(5)
H18 H 0.0713(7) 0.1019(6) 0.0131(5)
H19 H 0.1371(7) 0.1302(7) 0.1575(5)
H20 H 0.3132(8) 0.2553(7) 0.3697(5)
H21 H 0.4115(8) 0.4021(6) 0.3699(6)
H22 H 0.5457(8) 0.4192(7) 0.2917(5)
H23 H 0.5922(8) 0.2872(7) 0.2210(5)
H24 H 0.5002(7) 0.1398(6) 0.2243(5)
H25 H 0.5700(8) 0.0730(8) 0.3911(6)
H26 H 0.7034(8) -0.0406(7) 0.4687(6)
H27 H 0.640(1) -0.1992(8) 0.4718(6)
H28 H 0.443(1) -0.2364(8) 0.4116(7)
H29 H 0.312(1) -0.1268(7) 0.3279(7)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Au 1.50
O 0.68
P 1.05
S 1.02
|
1100322.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 23:53:16 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177998 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100322.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_1100322
loop_
_publ_author_name
'D\"otz, Karl Heinz'
'Tiriliomis, Athanassios'
'Harms, Klaus'
_publ_section_title
;
Synthesis of 1,3-oxaphospholes via chromium mediated cyclization
of carbenes, carbon monoxide, and phospha-alkynes
;
_journal_coden_ASTM JCCCAT
_journal_issue 12
_journal_name_full
;
Journal of the Chemical Society, Chemical Communications
;
_journal_page_first 788
_journal_page_last 790
_journal_paper_doi 10.1039/c39890000788
_journal_year 1989
_chemical_formula_sum 'C19 H21 Cr O6 P'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 101.84(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.462(5)
_cell_length_b 6.780(1)
_cell_length_c 19.762(5)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C19 H21 Cr1 O6 P1'
_cod_database_code 1100322
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr1 Cr 0.15877(4) 0.7388(1) 0.09821(3)
P1 P 0.19740 0.3706(2) 0.30860
O1 O 0.3103(2) 0.6186(5) 0.2786(1)
O2 O 0.4423(2) 0.5369(6) 0.3463(2)
O3 O 0.0510(2) 0.4816(5) 0.1990(1)
O4 O 0.3455(2) 0.6207(6) 0.1040(2)
O5 O 0.1501(3) 0.9161(6) -0.0413(2)
O6 O 0.0999(2) 0.3622(5) 0.0242(2)
C1 C 0.3099(3) 0.3543(7) 0.3512(2)
C2 C 0.3560(3) 0.4954(8) 0.3270(2)
C3 C 0.2227(3) 0.5685(6) 0.2631(2)
C4 C 0.1693(3) 0.7000(6) 0.2137(2)
C5 C 0.0810(3) 0.6568(7) 0.1806(2)
C6 C 0.0319(3) 0.7871(7) 0.1326(2)
C7 C 0.0677(3) 0.9691(8) 0.1194(2)
C8 C 0.1531(3) 1.0213(7) 0.1533(2)
C9 C 0.2040(3) 0.8884(7) 0.1982(2)
C10 C 0.3483(3) 0.2035(7) 0.4067(2)
C11 C 0.2785(3) 0.0548(9) 0.4158(3)
C12 C 0.3809(4) 0.3077(9) 0.4744(2)
C13 C 0.4237(4) 0.089(1) 0.3873(3)
C14 C 0.4869(3) 0.6213(8) 0.3004(3)
C15 C 0.5815(3) 0.6330(9) 0.3257(2)
C16 C -0.0345(3) 0.4185(7) 0.1650(2)
C17 C 0.2732(3) 0.6671(8) 0.1012(2)
C18 C 0.1544(3) 0.8511(7) 0.0130(2)
C19 C 0.1226(3) 0.5069(7) 0.0529(2)
H1 H -0.0265(3) 0.7515(7) 0.1087(2)
H2 H 0.0335(3) 1.0586(8) 0.0869(2)
H3 H 0.1766(3) 1.1486(7) 0.1455(2)
H4 H 0.2636(3) 0.9228(7) 0.2195(2)
H5 H 0.2360(3) 0.1286(9) 0.4346(3)
H6 H 0.3048(3) -0.0441(9) 0.4484(3)
H7 H 0.2497(3) -0.0076(9) 0.3735(3)
H8 H 0.4187(4) 0.4182(9) 0.4715(2)
H9 H 0.4105(4) 0.2170(9) 0.5088(2)
H10 H 0.3275(4) 0.3531(9) 0.4870(2)
H11 H 0.4716(4) 0.174(1) 0.3820(3)
H12 H 0.4009(4) 0.023(1) 0.3442(3)
H13 H 0.4446(4) -0.008(1) 0.4224(3)
H14 H 0.4758(3) 0.5444(8) 0.2588(3)
H15 H 0.4646(3) 0.7525(8) 0.2905(3)
H16 H 0.6179(3) 0.6803(9) 0.2952(2)
H17 H 0.6080(3) 0.5178(9) 0.3496(2)
H18 H 0.5760(3) 0.7337(9) 0.3587(2)
H19 H -0.0433(3) 0.2886(7) 0.1816(2)
H20 H -0.0419(3) 0.4154(7) 0.1155(2)
H21 H -0.0768(3) 0.5073(7) 0.1776(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cr 1.35
O 0.68
P 1.05
|
1100323.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-03 04:16:22 +0200 (Thu, 03 Mar 2016) $
#$Revision: 177143 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100323.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_1100323
loop_
_publ_author_name
'Kneuper, Heinz-Josef'
'Zimmermann, Christoph'
'Harms, Klaus'
'Boche, Gernot'
_publ_section_title
;
Funktionalisierte \"Ubergangsmetallalkyle, II. Synthese, Kristallstruktur
und Reaktivit\"at von (\h~5~-C~5~H~5~)W(CO)~3~--CH~2~--S(O)--C~6~H~5~,
einem \a-metallierten Sulfoxid
;
_journal_coden_ASTM CHBEAM
_journal_issue 6
_journal_name_full 'Chemische Berichte'
_journal_page_first 1043
_journal_page_last 1047
_journal_paper_doi 10.1002/cber.19891220605
_journal_volume 122
_journal_year 1989
_chemical_formula_sum 'C15 H12 O4 S W'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 106.72
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.093(5)
_cell_length_b 11.836(5)
_cell_length_c 13.157(5)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C15 H12 O4 S1 W1'
_cod_database_code 1100323
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
W1 W 0.12518(3) 0.22370(2) 0.26819(2)
S1 S -0.2293(2) 0.2284(2) 0.2279(1)
O1 O -0.2638(6) 0.2317(5) 0.1100(4)
O2 O 0.3865(6) 0.1414(5) 0.4450(4)
O3 O 0.2122(5) 0.4395(4) 0.4117(4)
O4 O 0.0097(7) 0.0403(4) 0.3901(4)
C1 C -0.0727(7) 0.3065(6) 0.2840(5)
C2 C -0.3466(6) 0.3269(6) 0.2625(5)
C3 C -0.3616(8) 0.3250(7) 0.3636(6)
C4 C -0.4485(8) 0.3982(7) 0.3905(6)
C5 C -0.5213(8) 0.4738(7) 0.3173(7)
C6 C -0.5090(8) 0.4760(7) 0.2172(6)
C7 C -0.4218(8) 0.4009(7) 0.1888(5)
C8 C 0.1618(8) 0.3095(6) 0.1170(5)
C9 C 0.0238(7) 0.2660(6) 0.0868(4)
C10 C 0.0342(8) 0.1473(6) 0.0988(5)
C11 C 0.1767(8) 0.1179(6) 0.1370(5)
C12 C 0.2582(6) 0.2189(6) 0.1500(5)
C13 C 0.2942(8) 0.1722(6) 0.3799(5)
C14 C 0.0507(8) 0.1101(6) 0.3457(5)
C15 C 0.1820(7) 0.3612(6) 0.3622(5)
H1 H -0.071(7) 0.303(5) 0.358(5)
H2 H -0.098(7) 0.364(6) 0.254(5)
H3 H -0.330(7) 0.278(5) 0.417(5)
H4 H -0.468(7) 0.384(5) 0.458(5)
H5 H -0.580(7) 0.517(5) 0.338(5)
H6 H -0.540(7) 0.523(6) 0.175(5)
H7 H -0.414(7) 0.395(5) 0.128(5)
H8 H 0.192(7) 0.393(5) 0.114(4)
H9 H -0.072(7) 0.308(5) 0.053(4)
H10 H -0.051(7) 0.098(5) 0.084(4)
H11 H 0.227(7) 0.044(5) 0.148(4)
H12 H 0.363(7) 0.222(5) 0.186(5)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
S 1.02
W 1.37
|
1100324.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 09:16:06 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176924 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100324.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_1100324
loop_
_publ_author_name
'Battersby, A. R.'
'Grgurina, I.'
'Raithby, P. R.'
'Egert, E.'
'Harms, K.'
'Sheldrick, G. M.'
_publ_section_title
;
Structure of dicyano-15-norcobyrinic acid heptamethyl ester
;
_journal_coden_ASTM ACSCEE
_journal_issue 10
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 1589
_journal_page_last 1593
_journal_paper_doi 10.1107/S0108270189002969
_journal_volume 45
_journal_year 1989
_chemical_formula_sum 'C53 H71 Co N6 O14'
_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 4
_cell_length_a 15.595(2)
_cell_length_b 18.672(4)
_cell_length_c 19.023(5)
_cod_original_formula_sum 'C53 H71 Co1 N6 O14'
_cod_database_code 1100324
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co -0.2396(1) 0.2530(1) -0.1810(1)
N1 N -0.2302(4) 0.1544(3) -0.1606(3)
N2 N -0.1510(4) 0.2308(3) -0.2450(3)
N3 N -0.2455(4) 0.3503(4) -0.2150(3)
N4 N -0.3231(4) 0.2670(3) -0.1072(3)
C1 C -0.2643(6) 0.1165(4) -0.1120(4)
C2 C -0.2521(6) 0.0363(5) -0.1231(4)
C3 C -0.1765(6) 0.0375(5) -0.1769(5)
C4 C -0.1868(5) 0.1113(4) -0.2142(4)
C5 C -0.1100(5) 0.1577(4) -0.2372(4)
C6 C -0.0655(5) 0.1476(4) -0.3110(4)
C7 C -0.0506(5) 0.2271(4) -0.3358(5)
C8 C -0.1221(5) 0.2656(4) -0.2976(4)
C9 C -0.1555(6) 0.3363(4) -0.3199(5)
C10 C -0.2111(6) 0.3733(5) -0.2788(5)
C11 C -0.2516(6) 0.4470(5) -0.2964(4)
C12 C -0.2805(6) 0.4712(5) -0.2217(5)
C13 C -0.2933(5) 0.4007(4) -0.1864(5)
C14 C -0.3527(6) 0.3908(5) -0.1307(5)
C15 C -0.3630(6) 0.3277(5) -0.0939(4)
C16 C -0.4248(6) 0.3216(5) -0.0329(5)
C17 C -0.3892(6) 0.2556(6) 0.0048(5)
C18 C -0.3406(6) 0.2166(5) -0.0550(5)
C19 C -0.3169(6) 0.1480(5) -0.0576(5)
N5 N -0.1129(6) 0.3008(5) -0.0654(4)
N6 N -0.3854(6) 0.2148(6) -0.2857(5)
C20 C -0.1577(6) 0.2831(5) -0.1103(4)
C21 C -0.3297(6) 0.2289(5) -0.2470(5)
O1 O -0.0804(5) 0.0069(6) 0.0899(4)
O2 O -0.2164(6) -0.0141(7) 0.0936(5)
O3 O -0.0911(5) -0.0816(4) -0.3110(4)
O4 O -0.0245(4) -0.0458(4) -0.2152(4)
O5 O -0.0585(7) 0.0511(6) -0.4560(5)
O6 O -0.1174(10) 0.1584(5) -0.4752(4)
O7 O 0.0942(12) 0.3366(7) -0.4433(7)
O8 O 0.1478(9) 0.2449(7) -0.4843(5)
O9 O -0.4437(7) 0.5100(7) -0.3210(5)
O10 O -0.3715(6) 0.5166(6) -0.4187(6)
O11 O -0.3032(9) 0.6351(11) -0.1221(9)
O12 O -0.3619(12) 0.569(1) -0.0753(18)
O13 O -0.2731(11) 0.283(1) 0.2048(7)
O14? O -0.1692(16) 0.2797(12) 0.1606(13)
O15 O -0.1770(12) 0.1973(11) 0.1863(10)
C22 C -0.2322(6) -0.0054(5) -0.0555(5)
C23 C -0.1538(6) 0.0208(5) -0.0159(5)
C24 C -0.1562(7) 0.0005(6) 0.0605(6)
C25 C -0.0791(12) -0.0040(9) 0.1638(8)
C26 C -0.3371(6) 0.0092(5) -0.1537(5)
C27 C -0.1753(6) -0.0291(5) -0.2235(5)
C28 C -0.0885(7) -0.0523(5) -0.2483(5)
C29 C -0.0125(7) -0.1069(7) -0.3384(6)
C30 C -0.0435(6) 0.1589(5) -0.1782(5)
C31 C 0.0158(6) 0.1026(5) -0.3080(5)
C32 C -0.1295(6) 0.1119(5) -0.3616(5)
C33 C -0.0968(8) 0.1046(7) -0.4381(7)
C34 C -0.0748(18) 0.1555(14) -0.5421(11)
C35 C 0.0366(6) 0.2623(5) -0.3186(5)
C36 C 0.1125(8) 0.2450(7) -0.3656(6)
C37 C 0.1130(8) 0.2772(7) -0.4328(7)
C38 C 0.1585(12) 0.2774(10) -0.5502(8)
C39 C -0.1288(7) 0.3606(6) -0.3926(5)
C40 C -0.1958(7) 0.5025(5) -0.3329(6)
C41 C -0.3314(7) 0.4282(5) -0.3410(5)
C42 C -0.3875(8) 0.4910(7) -0.3568(7)
C43 C -0.4186(13) 0.5801(10) -0.4418(11)
C44 C -0.2096(7) 0.5137(6) -0.1828(5)
C45 C -0.2276(8) 0.5320(7) -0.1041(7)
C46 C -0.2916(20) 0.5740(15) -0.0919(15)
C47 C -0.4247(18) 0.6274(12) -0.0868(13)
C48 C -0.5120(7) 0.3020(7) -0.0649(7)
C49 C -0.4348(8) 0.3878(6) 0.0095(6)
C50 C -0.3256(9) 0.2720(7) 0.0650(7)
C51 C -0.2780(9) 0.2122(8) 0.0989(7)
C52 C -0.2346(12) 0.2363(10) 0.1691(10)
C53 C -0.1429(21) 0.2200(18) 0.2493(14)
C54? C -0.1273(26) 0.3018(22) 0.2356(21)
H1 H -0.12040 0.03420 -0.15650
H2 H -0.21350 0.09970 -0.25830
H3 H -0.05040 0.22950 -0.38620
H4 H -0.32910 0.50270 -0.22250
H5 H -0.38770 0.43080 -0.11740
H6 H -0.43470 0.22940 0.02710
H7 H -0.33650 0.11720 -0.02050
H8 H -0.22330 -0.05460 -0.06800
H9 H -0.28080 -0.00170 -0.02480
H10 H -0.15080 0.07210 -0.01950
H11 H -0.10370 0.00010 -0.03690
H12 H -0.02010 -0.00240 0.17820
H13 H -0.10090 -0.05160 0.17010
H14 H -0.11190 0.02890 0.19170
H15 H -0.33330 -0.04210 -0.15580
H16 H -0.34990 0.02770 -0.19960
H17 H -0.38180 0.02270 -0.12160
H18 H -0.21000 -0.01940 -0.26400
H19 H -0.20000 -0.06790 -0.19730
H20 H -0.03110 -0.14150 -0.37240
H21 H 0.02820 -0.12870 -0.30710
H22 H 0.01390 -0.06720 -0.36200
H23 H -0.01200 0.11480 -0.18010
H24 H -0.07470 0.16130 -0.13480
H25 H -0.00440 0.19850 -0.18100
H26 H 0.06120 0.12640 -0.28320
H27 H 0.03510 0.09030 -0.35440
H28 H -0.00020 0.05990 -0.28320
H29 H -0.14240 0.06490 -0.34420
H30 H -0.18090 0.14020 -0.36220
H31 H -0.12980 0.16550 -0.56240
H32 H -0.06120 0.10580 -0.54860
H33 H -0.03200 0.18440 -0.56470
H34 H 0.05200 0.24730 -0.27190
H35 H 0.02850 0.31320 -0.31930
H36 H 0.11420 0.19410 -0.37220
H37 H 0.16330 0.26030 -0.34130
H38 H 0.18260 0.23440 -0.56970
H39 H 0.19820 0.31620 -0.55630
H40 H 0.10580 0.28840 -0.57390
H41 H -0.17690 0.38370 -0.41440
H42 H -0.11000 0.32150 -0.42150
H43 H -0.08290 0.39440 -0.38720
H44 H -0.13540 0.50560 -0.32370
H45 H -0.22260 0.54700 -0.32060
H46 H -0.20480 0.49280 -0.38190
H47 H -0.36440 0.39320 -0.31570
H48 H -0.31250 0.40800 -0.38480
H49 H -0.38480 0.61060 -0.47150
H50 H -0.44200 0.60780 -0.40390
H51 H -0.46440 0.55950 -0.46880
H52 H -0.15770 0.48610 -0.18470
H53 H -0.20150 0.55810 -0.20740
H54 H -0.17750 0.55540 -0.08590
H55 H -0.23650 0.48780 -0.07940
H56 H -0.46310 0.62330 -0.04760
H57 H -0.45720 0.63460 -0.12910
H58 H -0.38690 0.66730 -0.07970
H59 H -0.54490 0.29080 -0.02370
H60 H -0.52120 0.26590 -0.09990
H61 H -0.52960 0.34770 -0.08290
H62 H -0.46390 0.36620 0.04860
H63 H -0.47560 0.41240 -0.01950
H64 H -0.39300 0.42130 0.02660
H65 H -0.35700 0.29630 0.10120
H66 H -0.28310 0.30370 0.04580
H67 H -0.31770 0.17430 0.10880
H68 H -0.23440 0.19510 0.06750
H69 H -0.17530 0.18920 0.27960
H70 H -0.13450 0.26550 0.27180
H71 H -0.08820 0.19860 0.23960
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.33
N 0.68
O 0.68
|
1100325.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 12:30:46 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178077 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100325.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_1100325
loop_
_publ_author_name
'D\"otz, Karl Heinz'
'Grotjahn, Douglas'
'Harms, Klaus'
_publ_section_title
;
Reaktionen von komplexliganden XXXVIII. Bisacylierung von
aminocarben-komplexen zu 2-azaallenyl-komplexen
;
_journal_coden_ASTM JORCAI
_journal_issue 2
_journal_name_full 'Journal of Organometallic Chemistry'
_journal_page_first C47
_journal_page_last C50
_journal_paper_doi 10.1016/0022-328x(89)85122-8
_journal_volume 375
_journal_year 1989
_chemical_formula_sum 'C23 H25 Cr N O7'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 93.63(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.093(2)
_cell_length_b 11.474(1)
_cell_length_c 19.574
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C23 H25 Cr1 N1 O7'
_cod_database_code 1100325
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.65215(36) 0.93467(41) 0.69992(21)
C2 C 0.58141(89) 1.03971(69) 0.72485(57)
H1 H 0.49536(89) 1.05003(69) 0.72160(57)
H2 H 0.62016(89) 1.11417(69) 0.72180(57)
H3 H 0.60568(89) 1.00395(69) 0.76787(57)
C3 C 0.75800(69) 0.91031(89) 0.75164(39)
H4 H 0.72288(69) 0.87975(89) 0.79148(39)
H5 H 0.81595(69) 0.96940(89) 0.76515(39)
H6 H 0.79743(69) 0.84863(89) 0.72855(39)
C4 C 0.75792(69) 0.91338(91) 0.65460(45)
H7 H 0.79081(69) 0.87089(91) 0.61784(45)
H8? H 0.79768(69) 0.88965(91) 0.69732(45)
H9 H 0.77017(69) 0.99533(91) 0.64802(45)
C5? C 0.57569(87) 1.03945(69) 0.67499(58)
H10? H 0.50224(87) 1.07227(69) 0.68996(58)
H11? H 0.56081(87) 1.00639(69) 0.63020(58)
H12? H 0.63580(87) 1.09939(69) 0.67341(58)
C6? C 0.69683(87) 0.95336(91) 0.77432(29)
H13? H 0.74537(87) 1.02242(91) 0.77234(29)
H14? H 0.74391(87) 0.89192(91) 0.79596(29)
H15? H 0.62801(87) 0.96906(91) 0.80022(29)
C7? C 0.70755(89) 0.96712(96) 0.63284(36)
H16? H 0.72448(89) 0.91898(96) 0.59450(36)
H17? H 0.76560(89) 1.02913(96) 0.63724(36)
H18? H 0.62789(89) 0.99935(96) 0.62581(36)
Cr1 Cr 0.13342(6) 0.75664(6) 0.56838(3)
O1 O 0.47000(23) 0.83639(23) 0.71949(12)
O2 O 0.61080(28) 0.73657(29) 0.66966(18)
O3 O -0.02295(28) 0.54275(29) 0.58130(16)
O4 O 0.19155(28) 0.71139(27) 0.42174(14)
O5 O -0.08414(27) 0.88423(29) 0.50902(15)
O6 O 0.29983(26) 0.96422(26) 0.56213(15)
O7 O 0.05981(28) 0.83111(29) 0.70827(14)
N1 N 0.34738(26) 0.70819(26) 0.65965(16)
C8 C 0.28635(31) 0.66281(34) 0.60830(18)
C9 C 0.33924(33) 0.55227(33) 0.58408(17)
C10 C 0.44777(36) 0.50707(35) 0.61107(19)
H19 H 0.49325(36) 0.55003(35) 0.64601(19)
C11 C 0.49243(35) 0.40256(37) 0.58937(19)
H20 H 0.56741(35) 0.37377(37) 0.61001(19)
C12 C 0.43230(37) 0.33884(35) 0.53906(19)
C13 C 0.32537(37) 0.38206(35) 0.51094(18)
H21 H 0.28148(37) 0.33878(35) 0.47552(18)
C14 C 0.27935(35) 0.48668(35) 0.53249(17)
H22 H 0.20442(35) 0.51487(35) 0.51147(17)
C15 C 0.38975(32) 0.74319(35) 0.71696(19)
C16 C 0.57818(42) 0.82644(46) 0.69357(22)
C17 C 0.35957(35) 0.69586(35) 0.78525(19)
C18 C 0.47404(34) 0.63864(37) 0.81737(18)
H23 H 0.45816(34) 0.60763(37) 0.86145(18)
H24 H 0.53749(34) 0.69548(37) 0.82248(18)
H25 H 0.49832(34) 0.57671(37) 0.78827(18)
C19 C 0.3216(4) 0.79472(38) 0.83024(18)
H26 H 0.30251(40) 0.76433(38) 0.87394(18)
H27 H 0.25173(40) 0.83253(38) 0.80896(18)
H28 H 0.38636(40) 0.84997(38) 0.83641(18)
C20 C 0.25982(36) 0.60611(37) 0.77647(19)
H29 H 0.24102(36) 0.57660(37) 0.82044(19)
H30 H 0.28629(36) 0.54324(37) 0.74874(19)
H31 H 0.18912(36) 0.64136(37) 0.75446(19)
C21 C 0.48116(38) 0.22393(31) 0.51512(20)
H32 H 0.55632(38) 0.20716(31) 0.54021(20)
H33 H 0.49403(38) 0.22862(31) 0.46716(20)
H34 H 0.42420(38) 0.16305(31) 0.52277(20)
C22 C 0.03797(36) 0.62197(39) 0.57571(21)
C23 C 0.16954(36) 0.72377(34) 0.47806(20)
C24 C 0.00122(36) 0.83672(40) 0.53204(20)
C25 C 0.23503(37) 0.88758(36) 0.56443(20)
C26 C 0.09059(35) 0.80130(37) 0.65569(20)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cr 1.35
N 0.68
O 0.68
|
1100326.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-03 03:58:50 +0200 (Thu, 03 Mar 2016) $
#$Revision: 177141 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100326.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_1100326
loop_
_publ_author_name
'Zarges, Wolfgang'
'Marsch, Michael'
'Harms, Klaus'
'Boche, Gernot'
_publ_section_title
;
\h^1^-C~6~H~5~CH~2~Li·THF·TMEDA, Kristallstruktur eines
Benzyllithium·THF·TMEDA-Komplexes mit einem pyramidalen
Benzyl-C-Atom
;
_journal_coden_ASTM CHBEAM
_journal_issue 12
_journal_name_full 'Chemische Berichte'
_journal_page_first 2303
_journal_page_last 2309
_journal_paper_doi 10.1002/cber.19891221217
_journal_volume 122
_journal_year 1989
_chemical_formula_sum 'C17 H31 Li N2 O'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 103.30(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.682(2)
_cell_length_b 15.387(1)
_cell_length_c 13.934(3)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C17 H31 Li1 N2 O1'
_cod_database_code 1100326
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.5338(2) 0.2994(1) 0.3345(1)
N1 N 0.6180(3) 0.5133(1) 0.3329(2)
N2 N 0.8426(3) 0.3933(1) 0.2688(2)
C1 C 0.8403(4) 0.3767(2) 0.5326(2)
C2 C 0.8485(3) 0.2844(2) 0.5339(2)
C3 C 0.9658(4) 0.2378(2) 0.4999(2)
C4 C 0.9660(4) 0.1484(2) 0.4929(2)
C5 C 0.8518(4) 0.0992(2) 0.5217(2)
C6 C 0.7364(4) 0.1424(2) 0.5595(2)
C7 C 0.7353(4) 0.2313(2) 0.5652(2)
C8 C 0.7246(3) 0.5396(2) 0.2696(2)
C9 C 0.7602(3) 0.4645(2) 0.2070(2)
C10 C 0.4541(3) 0.5135(2) 0.2758(2)
C11 C 0.6329(4) 0.5745(2) 0.4150(2)
C12 C 0.8453(4) 0.3165(2) 0.2070(2)
C13 C 1.0069(3) 0.4183(2) 0.3136(2)
C14 C 0.5605(3) 0.2118(2) 0.3055(2)
C15 C 0.4252(3) 0.1572(2) 0.3254(3)
C16 C 0.3782(4) 0.3048(2) 0.3484(3)
C17 C 0.3304(4) 0.2184(2) 0.3719(3)
Li1 Li 0.7058(5) 0.3846(3) 0.3776(3)
H1 H 1.059(3) 0.120(2) 0.472(2)
H2 H 1.049(4) 0.272(2) 0.479(2)
H3 H 0.849(3) 0.042(2) 0.516(2)
H4 H 0.652(3) 0.111(2) 0.581(2)
H5 H 0.659(4) 0.258(2) 0.591(2)
H6 H 0.932(4) 0.409(2) 0.522(2)
H7 H 0.775(4) 0.404(2) 0.570(2)
H8 H 0.8221(3) 0.5601(2) 0.3107(2)
H9 H 0.6754(3) 0.5856(2) 0.2268(2)
H10 H 0.6624(3) 0.4429(2) 0.1672(2)
H11 H 0.8259(3) 0.4852(2) 0.1651(2)
H12 H 0.4433(3) 0.4735(2) 0.2218(2)
H13 H 0.3855(3) 0.4961(2) 0.3174(2)
H14 H 0.4261(3) 0.5708(2) 0.2508(2)
H15 H 0.7403(4) 0.5748(2) 0.4529(2)
H16 H 0.6044(4) 0.6317(2) 0.3896(2)
H17 H 0.5639(4) 0.5570(2) 0.4563(2)
H18 H 0.7387(4) 0.2993(2) 0.1771(2)
H19 H 0.9001(4) 0.3301(2) 0.1564(2)
H20 H 0.8987(4) 0.2698(2) 0.2469(2)
H21 H 1.0073(3) 0.4686(2) 0.3544(2)
H22 H 1.0596(3) 0.3712(2) 0.3530(2)
H23 H 1.0610(3) 0.4315(2) 0.2626(2)
H24 H 0.6599(3) 0.1906(2) 0.3436(2)
H25 H 0.5608(3) 0.2100(2) 0.2367(2)
H26 H 0.3620(3) 0.1344(2) 0.2649(3)
H27 H 0.4651(3) 0.1102(2) 0.3694(3)
H28 H 0.3082(4) 0.3255(2) 0.2891(3)
H29 H 0.3753(4) 0.3439(2) 0.4016(3)
H30 H 0.2193(4) 0.2099(2) 0.3450(3)
H31 H 0.3534(4) 0.2099(2) 0.4420(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.14
N 0.68
O 0.68
|
1100327.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 10:15:01 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176935 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100327.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_1100327
loop_
_publ_author_name
'Koert, Ulrich'
'Stein, Matthias'
'Harms, Klaus'
_publ_section_title
;
Tetrahydrofuran-podands, stereoselective synthesis of
trans-2,5-oligo-tetrahydrofurans
;
_journal_coden_ASTM TELEAY
_journal_issue 14
_journal_name_full 'Tetrahedron Letters'
_journal_page_first 2299
_journal_page_last 2302
_journal_paper_doi 10.1016/s0040-4039(00)77598-8
_journal_volume 34
_journal_year 1993
_chemical_formula_sum 'C25 H30 O4 Si'
_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 109.38(1)
_cell_angle_beta 104.620(1)
_cell_angle_gamma 96.65(1)
_cell_formula_units_Z 2
_cell_length_a 8.109(1)
_cell_length_b 11.7878(1)
_cell_length_c 13.696(1)
_cod_original_formula_sum 'C25 H30 O4 Si1'
_cod_database_code 1100327
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
Si1 Si 0.4531(1) 0.7946(1) 0.1266(1)
O1 O -0.2110(3) 0.6304(3) 0.4452(2)
O2 O 0.0553(3) 0.5949(2) 0.4524(2)
O3 O 0.2051(3) 0.6622(2) 0.3112(2)
O4 O 0.3844(2) 0.6808(2) 0.1602(2)
C1 C -0.0578(5) 0.6711(4) 0.4688(3)
C2 C 0.0430(4) 0.7964(4) 0.5182(3)
C3 C 0.2079(4) 0.7952(4) 0.5310(3)
C4 C 0.2294(4) 0.6677(3) 0.4898(3)
C5 C 0.3104(3) 0.6365(3) 0.3976(3)
C6 C 0.3245(4) 0.5038(3) 0.3516(3)
C7 C 0.3043(4) 0.4837(3) 0.2342(3)
C8 C 0.1797(3) 0.5646(3) 0.2095(3)
C9 C 0.2071(3) 0.6199(3) 0.1282(3)
C10 C 0.3318(3) 0.7582(3) -0.0195(3)
C11 C 0.1998(4) 0.8144(4) -0.0517(3)
C12 C 0.1029(5) 0.7777(5) -0.1628(5)
C13 C 0.1406(6) 0.6849(5) -0.2393(4)
C14 C 0.2652(5) 0.6277(5) -0.2094(3)
C15 C 0.3595(4) 0.6637(4) -0.1029(3)
C16 C 0.4037(3) 0.9397(3) 0.2116(3)
C17 C 0.3470(4) 0.9442(3) 0.3008(3)
C18 C 0.3084(4) 1.0500(4) 0.3632(3)
C19 C 0.3246(4) 1.1527(4) 0.3410(3)
C20 C 0.3821(4) 1.1529(3) 0.2553(3)
C21 C 0.4233(4) 1.0484(3) 0.1920(3)
C22 C 0.6957(3) 0.8055(3) 0.1592(3)
C23 C 0.7785(5) 0.8947(7) 0.1182(6)
C24 C 0.7746(5) 0.8497(5) 0.2821(4)
C25 C 0.7358(5) 0.6781(4) 0.1138(4)
H1 H -0.00370 0.86890 0.53840
H2 H 0.30120 0.86710 0.56270
H3 H 0.31010 0.65260 0.54630
H4 H 0.42750 0.68540 0.42830
H5 H 0.23310 0.44960 0.35770
H6 H 0.43580 0.49230 0.38720
H7 H 0.41460 0.50910 0.22520
H8 H 0.25540 0.39870 0.18800
H9 H 0.06380 0.51390 0.17650
H10 H 0.13410 0.67810 0.12540
H11 H 0.17710 0.55560 0.05760
H12 H 0.17320 0.87950 0.00210
H13 H 0.01140 0.81770 -0.18420
H14 H 0.07710 0.66090 -0.31500
H15 H 0.28810 0.56060 -0.26340
H16 H 0.45010 0.62190 -0.08420
H17 H 0.33460 0.87240 0.31890
H18 H 0.26910 1.05010 0.42380
H19 H 0.29610 1.22530 0.38480
H20 H 0.39420 1.22610 0.23920
H21 H 0.46610 1.05080 0.13330
H22 H 0.73490 0.85080 0.04080
H23 H 0.90300 0.90430 0.14260
H24 H 0.75010 0.97440 0.13620
H25 H 0.74980 0.92750 0.31900
H26 H 0.89850 0.85580 0.30370
H27 H 0.71870 0.78720 0.30090
H28 H 0.70790 0.67280 0.03980
H29 H 0.65930 0.61250 0.11790
H30 H 0.85460 0.67120 0.13870
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Si 1.20
|
1100328.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 22:21:04 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177573 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100328.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_1100328
loop_
_publ_author_name
'Boche, Gernot'
'Marsch, Michael'
'Harbach, J\"urgen'
'Harms, Klaus'
'Ledig, Burkhard'
'Schubert, Frank'
'Lohrenz, John C. W.'
'Ahlbrecht, Hubertus'
_publ_section_title
;
[\a-(Dimethylamino)benzyllithium--Diethyl Ether]~2~,
(S)-\a-(Methylpivaloylamino)benzyllithium -- (--)-Sparteine, and
[3-Iodo-2-lithio-1-methylindole -- 2 Tetrahydrofuran]~2~:
Crystal Structure Investigations of \a-Lithiated Amines
;
_journal_coden_ASTM CHBEAM
_journal_issue 8
_journal_name_full 'Chemische Berichte'
_journal_page_first 1887
_journal_page_last 1894
_journal_paper_doi 10.1002/cber.19931260820
_journal_volume 126
_journal_year 1993
_chemical_formula_sum 'C26 H44 Li2 N2 O2'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 106.47(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.320(1)
_cell_length_b 12.832(1)
_cell_length_c 11.842(1)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100328
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.16102(27) 0.13035(20) 0.98253(22)
C1 C -0.00018(34) 0.12381(27) 0.92321(28)
H1 H -0.0231(25) 0.1462(20) 0.8400(23)
C2 C -0.09858(32) 0.16925(24) 0.98330(26)
C3 C -0.25178(37) 0.18645(28) 0.92302(32)
H2 H -0.2855(29) 0.1763(23) 0.8413(27)
C4 C -0.35369(41) 0.21856(29) 0.98001(34)
H3 H -0.4559(30) 0.2293(25) 0.9336(23)
C5 C -0.30969(42) 0.23818(32) 1.09931(35)
H4 H -0.3772(30) 0.2517(25) 1.1375(25)
C6 C -0.16222(39) 0.22599(29) 1.16155(32)
H5 H -0.1232(27) 0.2398(23) 1.2503(25)
C7 C -0.05822(38) 0.19330(28) 1.10444(29)
H6 H 0.0399(30) 0.1946(24) 1.1466(24)
C8 C 0.21555(42) 0.23763(32) 0.99154(38)
H7 H 0.1637(33) 0.2832(28) 1.0411(27)
H8 H 0.3184(35) 0.2324(27) 1.0425(27)
H9 H 0.2033(31) 0.2681(28) 0.9076(29)
C9 C 0.24372(42) 0.06984(32) 0.91645(34)
H10 H 0.3525(33) 0.0797(27) 0.9548(26)
H11 H 0.2136(32) -0.0076(29) 0.9067(26)
H12 H 0.2235(32) 0.0999(28) 0.8396(28)
O1 O 0.27111(24) 0.04471(20) 1.26136(19)
C10 C 0.26926(45) 0.0231(4) 1.37737(33)
H13 H 0.30987(45) 0.08164(40) 1.42654(33)
H14 H 0.33080(45) -0.03656(40) 1.40643(33)
C11 C 0.11709(44) 0.00356(35) 1.38533(31)
H15 H 0.11694(44) -0.01066(35) 1.46488(31)
H16 H 0.05634(44) 0.06369(35) 1.35680(31)
H17 H 0.07741(44) -0.05539(35) 1.33654(31)
C12 C 0.41299(41) 0.08946(35) 1.25891(33)
H18 H 0.43975(41) 0.14396(35) 1.31661(33)
H19 H 0.40041(41) 0.12039(35) 1.18290(33)
C13 C 0.53758(41) 0.01429(36) 1.27979(35)
H20 H 0.62754(41) 0.04879(36) 1.27609(35)
H21 H 0.55265(41) -0.01582(36) 1.35649(35)
H22 H 0.51288(41) -0.03966(36) 1.22129(35)
Li1 Li 0.12297(60) 0.02743(47) 1.10606(48)
C1B* C 0.00018(34) -0.12381(27) 1.07679(28)
N1B* N -0.16102(27) -0.13035(20) 1.01747(22)
C8B* C -0.21555(42) -0.23763(32) 1.00846(38)
H7B* H -0.1637(33) -0.2832(28) 0.9589(27)
H8B* H -0.3184(35) -0.2324(27) 0.9575(27)
H9B* H -0.2033(31) -0.2681(28) 1.0924(29)
C9B* C -0.24372(42) -0.06984(32) 1.08355(34)
H10B* H -0.3525(33) -0.0797(27) 1.0452(26)
H11B* H -0.2136(32) 0.0076(29) 1.0933(26)
H12B* H -0.2235(32) -0.0999(28) 1.1604(28)
Li1B* Li -0.12297(60) -0.02743(47) 0.89394(48)
H1B* H 0.0231(25) -0.1462(20) 1.1600(23)
C2B* C 0.09858(32) -0.16925(24) 1.01670(26)
C3B* C 0.25178(37) -0.18645(28) 1.07698(32)
H2B* H 0.2855(29) -0.1763(23) 1.1587(27)
C4B* C 0.35369(41) -0.21856(29) 1.01999(34)
H3B* H 0.4559(30) -0.2293(25) 1.0664(23)
C5B* C 0.30969(42) -0.23818(32) 0.90069(35)
H4B* H 0.3772(30) -0.2517(25) 0.8625(25)
C6B* C 0.16222(39) -0.22599(29) 0.83845(32)
H5B* H 0.1232(27) -0.2398(23) 0.7497(25)
C7B* C 0.05822(38) -0.19330(28) 0.89556(29)
H6B* H -0.0399(30) -0.1946(24) 0.8534(24)
O1B* O -0.27111(24) -0.04471(20) 0.73864(19)
C10B* C -0.26926(45) -0.0231(4) 0.62263(33)
H13B* H -0.30987(45) -0.08164(40) 0.57346(33)
H14B* H -0.33080(45) 0.03656(40) 0.59357(33)
C11B* C -0.11709(44) -0.00356(35) 0.61467(31)
H15B* H -0.11694(44) 0.01066(35) 0.53512(31)
H16B* H -0.05634(44) -0.06369(35) 0.64320(31)
H17B* H -0.07741(44) 0.05539(35) 0.66346(31)
C12B* C -0.41299(41) -0.08946(35) 0.74109(33)
H18B* H -0.43975(41) -0.14396(35) 0.68339(33)
H19B* H -0.40041(41) -0.12039(35) 0.81710(33)
C13B* C -0.53758(41) -0.01429(36) 0.72021(35)
H20B* H -0.62754(41) -0.04879(36) 0.72391(35)
H21B* H -0.55265(41) 0.01582(36) 0.64351(35)
H22B* H -0.51288(41) 0.03966(36) 0.77871(35)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.40
N 0.68
O 0.68
|
1100329.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 22:21:04 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177573 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100329.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_1100329
loop_
_publ_author_name
'Boche, Gernot'
'Marsch, Michael'
'Harbach, J\"urgen'
'Harms, Klaus'
'Ledig, Burkhard'
'Schubert, Frank'
'Lohrenz, John C. W.'
'Ahlbrecht, Hubertus'
_publ_section_title
;
[\a-(Dimethylamino)benzyllithium--Diethyl Ether]~2~,
(S)-\a-(Methylpivaloylamino)benzyllithium -- (--)-Sparteine, and
[3-Iodo-2-lithio-1-methylindole -- 2 Tetrahydrofuran]~2~:
Crystal Structure Investigations of \a-Lithiated Amines
;
_journal_coden_ASTM CHBEAM
_journal_issue 8
_journal_name_full 'Chemische Berichte'
_journal_page_first 1887
_journal_page_last 1894
_journal_paper_doi 10.1002/cber.19931260820
_journal_volume 126
_journal_year 1993
_chemical_formula_sum 'C28 H44 Li N3 O'
_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 4
_cell_length_a 9.466(3)
_cell_length_b 12.907(3)
_cell_length_c 21.268(3)
_cod_original_formula_sum 'C28 H44 Li1 N3 O1'
_cod_database_code 1100329
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.27403(22) 0.88544(15) 0.86625(9)
N1 N 0.09324(26) 0.96572(19) 0.81922(11)
C1 C 0.13042(38) 1.06288(26) 0.85046(15)
H1 H 0.0385(26) 1.0873(18) 0.8706(12)
C2 C 0.21412(34) 1.13363(25) 0.81592(15)
C3 C 0.30189(32) 1.10344(26) 0.76499(15)
H2 H 0.29905(32) 1.03237(26) 0.75183(15)
C4 C 0.38808(38) 1.17263(32) 0.73501(18)
H3 H 0.44598(38) 1.14954(32) 0.70071(18)
C5 C 0.39555(42) 1.27432(34) 0.75244(20)
H4 H 0.45690(42) 1.32259(34) 0.73161(20)
C6 C 0.31084(44) 1.30824(29) 0.80146(21)
H5 H 0.31352(44) 1.37973(29) 0.81377(21)
C7 C 0.22266(39) 1.24029(25) 0.83202(16)
H6 H 0.16564(39) 1.26516(25) 0.86616(16)
C8 C -0.02351(31) 0.97353(24) 0.77392(15)
H7 H -0.04023(31) 0.90741(24) 0.75469(15)
H8 H -0.10731(31) 0.99570(24) 0.79553(15)
H9 H 0.00048(31) 1.02323(24) 0.74211(15)
C9 C 0.16865(33) 0.88025(24) 0.83096(14)
C10 C 0.13000(31) 0.77370(23) 0.80366(14)
C11 C 0.22805(35) 0.69340(25) 0.83350(15)
H10 H 0.21538(35) 0.69382(25) 0.87827(15)
H11 H 0.20525(35) 0.62606(25) 0.81730(15)
H12 H 0.32460(35) 0.70962(25) 0.82369(15)
C12 C -0.02338(33) 0.74521(24) 0.82171(14)
H13 H -0.03421(33) 0.74834(24) 0.86653(14)
H14 H -0.08723(33) 0.79332(24) 0.80228(14)
H15 H -0.04414(33) 0.67640(24) 0.80735(14)
C13 C 0.15576(35) 0.76960(25) 0.73168(15)
H16 H 0.25208(35) 0.78757(25) 0.72255(15)
H17 H 0.13667(35) 0.70102(25) 0.71648(15)
H18 H 0.09358(35) 0.81794(25) 0.71141(15)
Li1 Li 0.28621(58) 1.00654(40) 0.91569(26)
N2 N 0.21744(27) 0.96605(19) 1.00460(11)
N3 N 0.46285(27) 1.07253(19) 0.95495(12)
C14 C 0.08558(33) 0.91040(26) 0.99141(15)
H19 H 0.11078(33) 0.84399(26) 0.97451(15)
H20 H 0.03418(33) 0.94721(26) 0.95956(15)
C15 C -0.01005(37) 0.89404(26) 1.04765(16)
H21 H 0.03536(37) 0.84949(26) 1.07760(16)
H22 H -0.09651(37) 0.86166(26) 1.03453(16)
C16 C -0.04345(42) 0.99821(26) 1.07833(18)
H23 H -0.10046(42) 0.98811(26) 1.11515(18)
H24 H -0.09565(42) 1.04058(26) 1.04942(18)
C17 C 0.09282(39) 1.05310(28) 1.09481(17)
H25 H 0.14237(39) 1.01289(28) 1.12571(17)
H26 H 0.07208(39) 1.11965(28) 1.11268(17)
C18 C 0.18904(35) 1.06590(25) 1.03737(15)
H27 H 0.13891(35) 1.10954(25) 1.00843(15)
C19 C 0.32202(34) 0.90005(24) 1.03535(15)
H28 H 0.34297(34) 0.84254(24) 1.00832(15)
H29 H 0.28313(34) 0.87330(24) 1.07373(15)
C20 C 0.45783(38) 0.95761(25) 1.04972(15)
H30 H 0.51821(38) 0.91214(25) 1.07325(15)
C21 C 0.42264(40) 1.05041(26) 1.09128(16)
H31 H 0.50767(40) 1.08647(26) 1.10259(16)
H32 H 0.3766(4) 1.02760(26) 1.12903(16)
C22 C 0.32763(38) 1.11960(26) 1.05293(16)
H33 H 0.30553(38) 1.17887(26) 1.07833(16)
C23 C 0.41009(37) 1.15774(24) 0.99519(16)
H34 H 0.34936(37) 1.20041(24) 0.96997(16)
H35 H 0.48838(37) 1.19952(24) 1.00865(16)
C24 C 0.54412(36) 0.99566(24) 0.99215(16)
H36 H 0.62772(36) 1.02939(24) 1.00749(16)
C25 C 0.59303(37) 0.90834(25) 0.94963(16)
H37 H 0.51148(37) 0.87479(25) 0.93212(16)
H38 H 0.64470(37) 0.85826(25) 0.97380(16)
C26 C 0.68604(36) 0.95018(28) 0.89628(16)
H39 H 0.71291(36) 0.89484(28) 0.86863(16)
H40 H 0.77044(36) 0.98001(28) 0.91360(16)
C27 C 0.60599(37) 1.03337(28) 0.86104(17)
H41 H 0.52583(37) 1.00224(28) 0.84082(17)
H42 H 0.66532(37) 1.06317(28) 0.82921(17)
C28 C 0.55415(36) 1.11683(25) 0.90487(15)
H43 H 0.63473(36) 1.15003(25) 0.92348(15)
H44 H 0.50131(36) 1.16823(25) 0.88227(15)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.53
N 0.68
O 0.68
|
1100330.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 22:21:04 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177573 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100330.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_1100330
loop_
_publ_author_name
'Boche, Gernot'
'Marsch, Michael'
'Harbach, J\"urgen'
'Harms, Klaus'
'Ledig, Burkhard'
'Schubert, Frank'
'Lohrenz, John C. W.'
'Ahlbrecht, Hubertus'
_publ_section_title
;
[\a-(Dimethylamino)benzyllithium--Diethyl Ether]~2~,
(S)-\a-(Methylpivaloylamino)benzyllithium -- (--)-Sparteine, and
[3-Iodo-2-lithio-1-methylindole -- 2 Tetrahydrofuran]~2~:
Crystal Structure Investigations of \a-Lithiated Amines
;
_journal_coden_ASTM CHBEAM
_journal_issue 8
_journal_name_full 'Chemische Berichte'
_journal_page_first 1887
_journal_page_last 1894
_journal_paper_doi 10.1002/cber.19931260820
_journal_volume 126
_journal_year 1993
_chemical_formula_sum 'C34 H46 I2 Li2 N2 O4'
_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 81.44(6)
_cell_angle_beta 76.61(6)
_cell_angle_gamma 69.23(5)
_cell_formula_units_Z 2
_cell_length_a 9.478(8)
_cell_length_b 10.091(6)
_cell_length_c 20.268(16)
_cod_database_code 1100330
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
I1 I 0.13174(3) -0.08358(2) 0.57457(1)
N1 N 0.57825(35) -0.18948(29) 0.61602(15)
C1 C 0.46341(42) -0.10721(35) 0.57871(18)
C2 C 0.34587(39) -0.16168(33) 0.60411(17)
C3 C 0.38221(41) -0.27485(33) 0.65520(16)
C4 C 0.30883(46) -0.36499(35) 0.69633(18)
H1 H 0.20694(46) -0.35732(35) 0.69275(18)
C5 C 0.38514(52) -0.46528(39) 0.74186(19)
H2 H 0.33572(52) -0.52796(39) 0.76986(19)
C6 C 0.53261(52) -0.4778(4) 0.74793(19)
H3 H 0.58243(52) -0.54783(40) 0.78030(19)
C7 C 0.60865(48) -0.39038(38) 0.70847(19)
H4 H 0.71032(48) -0.39842(38) 0.71256(19)
C8 C 0.53170(42) -0.28905(34) 0.66140(17)
C9 C 0.73605(45) -0.17751(37) 0.60629(19)
H5 H 0.73226(45) -0.09693(37) 0.57405(19)
H6 H 0.82109(45) -0.25838(37) 0.58940(19)
H7 H 0.74887(45) -0.15682(37) 0.64883(19)
Li1 Li 0.45033(73) 0.11017(60) 0.53544(31)
O1 O 0.54329(32) 0.19820(27) 0.58906(13)
C10 C 0.60126(49) 0.31347(41) 0.56943(23)
H8 H 0.52277(49) 0.40176(41) 0.58198(23)
H9 H 0.63824(49) 0.31946(41) 0.52118(23)
C11 C 0.73060(51) 0.28039(46) 0.60722(24)
H10 H 0.73437(51) 0.36520(46) 0.62172(24)
H11 H 0.82771(51) 0.23372(46) 0.57920(24)
C12 C 0.69268(57) 0.18221(45) 0.66818(24)
H12 H 0.68082(57) 0.22225(45) 0.71005(24)
H13 H 0.77202(57) 0.09093(45) 0.66717(24)
C13 C 0.54263(51) 0.17040(45) 0.66029(20)
H14 H 0.53874(51) 0.07669(45) 0.67524(20)
H15 H 0.45634(51) 0.23840(45) 0.68596(20)
O2 O 0.24774(33) 0.26405(26) 0.54521(15)
C14 C 0.23551(60) 0.4036(4) 0.51343(25)
H16 H 0.17059(60) 0.42876(40) 0.48037(25)
H17 H 0.33544(60) 0.40696(40) 0.49122(25)
C15 C 0.16715(61) 0.50182(48) 0.56930(28)
H18 H 0.09446(61) 0.58904(48) 0.55486(28)
H19 H 0.24613(61) 0.52334(48) 0.58337(28)
C16 C 0.09198(72) 0.42324(52) 0.62654(30)
H20 H -0.01746(72) 0.46125(52) 0.62968(30)
H21 H 0.11496(72) 0.43255(52) 0.66898(30)
C17 C 0.14896(56) 0.27472(48) 0.60996(29)
H22 H 0.20532(56) 0.21663(48) 0.64361(29)
H23 H 0.06529(56) 0.24251(48) 0.60953(29)
I2 I 0.40765(3) 0.24830(3) -0.08049(1)
N2 N -0.05338(35) 0.37918(31) -0.10660(15)
C18 C 0.05748(43) 0.39327(35) -0.07491(18)
C19 C 0.19118(40) 0.29148(35) -0.10301(17)
C20 C 0.16836(44) 0.21414(36) -0.15098(17)
C21 C 0.25962(50) 0.10297(40) -0.19186(19)
H24 H 0.36823(50) 0.06303(40) -0.19278(19)
C22 C 0.19198(59) 0.05268(46) -0.23129(22)
H25 H 0.25316(59) -0.02531(46) -0.25870(22)
C23 C 0.0356(6) 0.11139(48) -0.23119(22)
H26 H -0.00854(60) 0.07507(48) -0.25952(22)
C24 C -0.05920(52) 0.22290(44) -0.1915(2)
H27 H -0.16746(52) 0.26343(44) -0.19137(20)
C25 C 0.00978(46) 0.27297(37) -0.15162(18)
C26 C -0.21718(42) 0.46294(41) -0.09564(22)
H28 H -0.23535(42) 0.52140(41) -0.05920(22)
H29 H -0.28572(42) 0.40859(41) -0.08445(22)
H30 H -0.23494(42) 0.52212(41) -0.13665(22)
Li2 Li -0.01579(75) 0.39273(61) 0.04015(31)
O3 O 0.10577(33) 0.25987(28) 0.10686(13)
C27 C 0.22473(54) 0.12662(46) 0.11068(24)
H31 H 0.31490(54) 0.12667(46) 0.07724(24)
H32 H 0.19170(54) 0.05154(46) 0.10304(24)
C28 C 0.25708(60) 0.10828(66) 0.18171(26)
H33 H 0.34835(60) 0.12952(66) 0.18125(26)
H34 H 0.27038(60) 0.01268(66) 0.20081(26)
C29 C 0.12090(64) 0.20877(56) 0.22146(24)
H35 H 0.14875(64) 0.27991(56) 0.23686(24)
H36 H 0.07536(64) 0.16035(56) 0.26026(24)
C30 C 0.01325(58) 0.27655(51) 0.17452(21)
H37 H -0.06086(58) 0.22888(51) 0.18067(21)
H38 H -0.04027(58) 0.37522(51) 0.18184(21)
O4 O -0.17247(33) 0.29997(27) 0.05521(14)
C31 C -0.12298(50) 0.15672(39) 0.03611(23)
H39 H -0.07761(50) 0.09090(39) 0.07089(23)
H40 H -0.04871(50) 0.14516(39) -0.00568(23)
C32 C -0.26524(56) 0.13304(46) 0.02866(27)
H41 H -0.26064(56) 0.03625(46) 0.04122(27)
H42 H -0.28065(56) 0.15728(46) -0.01738(27)
C33 C -0.39091(58) 0.23530(56) 0.07640(33)
H43 H -0.42404(58) 0.18314(56) 0.11701(33)
H44 H -0.47776(58) 0.28534(56) 0.05520(33)
C34 C -0.32670(62) 0.33134(60) 0.09071(30)
H45 H -0.38624(62) 0.42701(60) 0.07822(30)
H46 H -0.32835(62) 0.32293(60) 0.13867(30)
C1A* C 0.53659(42) 0.10721(35) 0.42129(18)
N1A* N 0.42175(35) 0.18948(29) 0.38398(15)
C8A* C 0.46830(42) 0.28905(34) 0.33860(17)
C3A* C 0.61779(41) 0.27485(33) 0.34480(16)
C2A* C 0.65413(39) 0.16168(33) 0.39589(17)
I1A* I 0.86826(3) 0.08358(2) 0.42543(1)
Li1A* Li 0.54967(73) -0.11017(60) 0.46456(31)
O1A* O 0.45671(32) -0.19820(27) 0.41094(13)
C10A* C 0.39874(49) -0.31347(41) 0.43057(23)
H8A* H 0.47723(49) -0.40176(41) 0.41802(23)
H9A* H 0.36176(49) -0.31946(41) 0.47882(23)
C11A* C 0.26940(51) -0.28039(46) 0.39278(24)
H10A* H 0.26563(51) -0.36520(46) 0.37828(24)
H11A* H 0.17229(51) -0.23372(46) 0.42080(24)
C12A* C 0.30732(57) -0.18221(45) 0.33182(24)
H12A* H 0.31918(57) -0.22225(45) 0.28995(24)
H13A* H 0.22798(57) -0.09093(45) 0.33283(24)
C13A* C 0.45737(51) -0.17040(45) 0.33971(20)
H14A* H 0.46126(51) -0.07669(45) 0.32476(20)
H15A* H 0.54366(51) -0.23840(45) 0.31404(20)
O2A* O 0.75226(33) -0.26405(26) 0.45479(15)
C14A* C 0.76449(60) -0.4036(4) 0.48657(25)
H16A* H 0.82941(60) -0.42876(40) 0.51963(25)
H17A* H 0.66456(60) -0.40696(40) 0.50878(25)
C15A* C 0.83285(61) -0.50182(48) 0.43070(28)
H18A* H 0.90554(61) -0.58904(48) 0.44514(28)
H19A* H 0.75387(61) -0.52334(48) 0.41663(28)
C16A* C 0.90802(72) -0.42324(52) 0.37346(30)
H20A* H 1.01746(72) -0.46125(52) 0.37032(30)
H21A* H 0.88504(72) -0.43255(52) 0.33102(30)
C17A* C 0.85104(56) -0.27472(48) 0.39004(29)
H22A* H 0.79468(56) -0.21663(48) 0.35639(29)
H23A* H 0.93471(56) -0.24251(48) 0.39047(29)
C4A* C 0.69117(46) 0.36499(35) 0.30367(18)
H1A* H 0.79306(46) 0.35732(35) 0.30725(18)
C5A* C 0.61486(52) 0.46528(39) 0.25814(19)
H2A* H 0.66428(52) 0.52796(39) 0.23014(19)
C6A* C 0.46739(52) 0.4778(4) 0.25207(19)
H3A* H 0.41757(52) 0.54783(40) 0.21970(19)
C7A* C 0.39135(48) 0.39038(38) 0.29153(19)
H4A* H 0.28968(48) 0.39842(38) 0.28744(19)
C9A* C 0.26395(45) 0.17751(37) 0.39371(19)
H5A* H 0.26774(45) 0.09693(37) 0.42595(19)
H6A* H 0.17891(45) 0.25838(37) 0.41060(19)
H7A* H 0.25113(45) 0.15682(37) 0.35117(19)
C18A* C -0.05748(43) 0.60673(35) 0.07491(18)
N2A* N 0.05338(35) 0.62082(31) 0.10660(15)
C25A* C -0.00978(46) 0.72703(37) 0.15162(18)
C20A* C -0.16836(44) 0.78586(36) 0.15098(17)
C19A* C -0.19118(40) 0.70852(35) 0.10301(17)
I2A* I -0.40765(3) 0.75170(3) 0.08049(1)
Li2A* Li 0.01579(75) 0.60727(61) -0.04015(31)
O3A* O -0.10577(33) 0.74013(28) -0.10686(13)
C27A* C -0.22473(54) 0.87338(46) -0.11068(24)
H31A* H -0.31490(54) 0.87333(46) -0.07724(24)
H32A* H -0.19170(54) 0.94846(46) -0.10304(24)
C28A* C -0.25708(60) 0.89172(66) -0.18171(26)
H33A* H -0.34835(60) 0.87048(66) -0.18125(26)
H34A* H -0.27038(60) 0.98732(66) -0.20081(26)
C29A* C -0.12090(64) 0.79123(56) -0.22146(24)
H35A* H -0.14875(64) 0.72009(56) -0.23686(24)
H36A* H -0.07536(64) 0.83965(56) -0.26026(24)
C30A* C -0.01325(58) 0.72345(51) -0.17452(21)
H37A* H 0.06086(58) 0.77112(51) -0.18067(21)
H38A* H 0.04027(58) 0.62478(51) -0.18184(21)
O4A* O 0.17247(33) 0.70003(27) -0.05521(14)
C31A* C 0.12298(50) 0.84328(39) -0.03611(23)
H39A* H 0.07761(50) 0.90910(39) -0.07089(23)
H40A* H 0.04871(50) 0.85484(39) 0.00568(23)
C32A* C 0.26524(56) 0.86696(46) -0.02866(27)
H41A* H 0.26064(56) 0.96375(46) -0.04122(27)
H42A* H 0.28065(56) 0.84272(46) 0.01738(27)
C33A* C 0.39091(58) 0.76470(56) -0.07640(33)
H43A* H 0.42404(58) 0.81686(56) -0.11701(33)
H44A* H 0.47776(58) 0.71466(56) -0.05520(33)
C34A* C 0.32670(62) 0.66866(60) -0.09071(30)
H45A* H 0.38624(62) 0.57299(60) -0.07822(30)
H46A* H 0.32835(62) 0.67707(60) -0.13867(30)
C21A* C -0.25962(50) 0.89703(40) 0.19186(19)
H24A* H -0.36823(50) 0.93697(40) 0.19278(19)
C22A* C -0.19198(59) 0.94732(46) 0.23129(22)
H25A* H -0.25316(59) 1.02531(46) 0.25870(22)
C23A* C -0.0356(6) 0.88861(48) 0.23119(22)
H26A* H 0.00854(60) 0.92493(48) 0.25952(22)
C24A* C 0.05920(52) 0.77710(44) 0.1915(2)
H27A* H 0.16746(52) 0.73657(44) 0.19137(20)
C26A* C 0.21718(42) 0.53706(41) 0.09564(22)
H28A* H 0.23535(42) 0.47860(41) 0.05920(22)
H29A* H 0.28572(42) 0.59141(41) 0.08445(22)
H30A* H 0.23494(42) 0.47788(41) 0.13665(22)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
Li 1.40
N 0.68
O 0.68
|
1100331.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 19:31:42 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177957 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100331.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_1100331
loop_
_publ_author_name
'Grotjahn, D. B.'
'Kroll, F. E. K.'
'Schaefer, T.'
'Harms, K.'
'Doetz, K. H.'
_publ_section_title
;
Reactions of complex ligands. 45. (Acylamino)carbene complexes:
synthesis, structure, and reactivity
;
_journal_coden_ASTM ORGND7
_journal_issue 1
_journal_name_full Organometallics
_journal_page_first 298
_journal_page_last 310
_journal_paper_doi 10.1021/om00037a052
_journal_volume 11
_journal_year 1992
_chemical_formula_sum 'C17 H17 Cr N O6'
_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'
_cell_angle_alpha 90
_cell_angle_beta 111.66(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 23.355(5)
_cell_length_b 11.187
_cell_length_c 15.629
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C17 H17 Cr1 N1 O6'
_cod_database_code 1100331
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr1 Cr 0.37167(3) 0.34727(6) 0.05959(4)
O1 O 0.3453(1) 0.2721(2) 0.1658(2)
O2 O 0.3377(1) 0.3246(2) 0.3013(2)
O3 O 0.2524(2) 0.4780(3) -0.0409(2)
O4 O 0.4097(1) 0.4534(3) -0.0853(2)
O5 O 0.5056(2) 0.2733(3) 0.1415(2)
O6 O 0.3309(2) 0.1305(3) -0.0633(3)
N1 N 0.3744(2) 0.4547(3) 0.2250(2)
C1 C 0.3898(2) 0.4799(3) 0.1501(2)
C2 C 0.4116(2) 0.6025(3) 0.1495(2)
C3 C 0.4566(2) 0.6259(4) 0.1142(2)
C4 C 0.4747(2) 0.7420(5) 0.1083(3)
C5 C 0.4475(2) 0.8379(5) 0.1313(3)
C6 C 0.4027(2) 0.8142(4) 0.1667(3)
C7 C 0.3855(2) 0.6991(4) 0.1765(3)
C8 C 0.4653(3) 0.9645(4) 0.1196(3)
C9 C 0.3517(2) 0.3434(4) 0.2285(3)
C10 C 0.3173(2) 0.2065(4) 0.3228(3)
C11 C 0.3676(2) 0.1159(5) 0.3349(4)
C12 C 0.3076(2) 0.2304(5) 0.4106(3)
C13 C 0.2580(2) 0.1731(5) 0.2462(3)
C14 C 0.2955(2) 0.4236(4) -0.0009(3)
C15 C 0.3945(2) 0.4139(4) -0.0282(3)
C16 C 0.4542(2) 0.2942(4) 0.1132(3)
C17 C 0.3463(2) 0.2102(4) -0.0139(3)
H1 H 0.382(2) 0.504(3) 0.268(2)
H2 H 0.4757(2) 0.5613(4) 0.0941(2)
H3 H 0.5077(2) 0.7557(5) 0.0867(3)
H4 H 0.3830(2) 0.8795(4) 0.1849(3)
H5 H 0.3550(2) 0.6854(4) 0.2030(3)
H6 H 0.4679(3) 0.9782(4) 0.0605(3)
H7 H 0.4381(3) 1.0222(4) 0.1299(3)
H8 H 0.5056(3) 0.9721(4) 0.1667(3)
H9 H 0.3599(2) 0.0411(5) 0.3588(4)
H10 H 0.3790(2) 0.1013(5) 0.2828(4)
H11 H 0.4005(2) 0.1571(5) 0.3817(4)
H12 H 0.2941(2) 0.1589(5) 0.4315(3)
H13 H 0.3462(2) 0.2558(5) 0.4558(3)
H14 H 0.2774(2) 0.2922(5) 0.4017(3)
H15 H 0.2423(2) 0.1041(5) 0.2668(3)
H16 H 0.2295(2) 0.2382(5) 0.2368(3)
H17 H 0.2630(2) 0.1549(5) 0.1893(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cr 1.35
N 0.68
O 0.68
|
1100332.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 21:22:40 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177564 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100332.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_1100332
loop_
_publ_author_name
'Zarges, Wolfgang'
'Marsch, Michael'
'Harms, Klaus'
'Frenking, Gernot'
'Boche, Gernot'
'Koch, Wolfram'
_publ_section_title
;
R\"ontgenstrukturuntersuchung von
\a-(Trimethylsilyl)benzyllithium·Tetramethylendiamin
[C~6~H~5~CH(SiMe~3~)Li·TMEDA] und
\a-(Phenylthio)-benzyllithium·3 Tetrahydrofuran
[C~6~H~5~CH(SPh)Li·(THF)~3~] -- zwei zentral-chirale
Benzyllithium-Verbindungen
;
_journal_coden_ASTM CHBEAM
_journal_issue 3
_journal_name_full 'Chemische Berichte'
_journal_page_first 543
_journal_page_last 549
_journal_paper_doi 10.1002/cber.19911240321
_journal_volume 124
_journal_year 1991
_chemical_formula_sum 'C16 H31 Li N2 Si'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 102.54(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.955(2)
_cell_length_b 9.721(2)
_cell_length_c 15.582(1)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C16 H31 Li1 N2 Si1'
_cod_database_code 1100332
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1 Si 0.74128(6) 0.06160(9) 0.01585(6)
N1 N 0.59761(19) -0.34520(27) -0.15022(16)
N2 N 0.82242(18) -0.37613(24) -0.09902(15)
C1 C 0.70625(24) -0.11060(31) 0.04225(20)
H1 H 0.6378(21) -0.1248(28) 0.0405(16)
C2 C 0.76913(23) -0.21134(30) 0.09619(18)
C3 C 0.72691(27) -0.33639(32) 0.12081(19)
H2 H 0.65236(27) -0.35246(32) 0.10142(19)
C4 C 0.78763(34) -0.43625(37) 0.17128(22)
H3 H 0.75462(34) -0.51796(37) 0.18723(22)
C5 C 0.89551(34) -0.41928(38) 0.1990(2)
H4 H 0.93823(34) -0.48841(38) 0.2338(2)
C6 C 0.94105(26) -0.29979(36) 0.17531(19)
H5 H 1.01599(26) -0.28664(36) 0.19425(19)
C7 C 0.88107(24) -0.19937(32) 0.12516(18)
H6 H 0.91569(24) -0.11900(32) 0.10923(18)
C8 C 0.83896(26) 0.06883(37) -0.05566(22)
H7 H 0.80847(26) 0.01821(37) -0.10792(22)
H8 H 0.90457(26) 0.02685(37) -0.02725(22)
H9 H 0.85168(26) 0.16199(37) -0.07103(22)
C9 C 0.79756(30) 0.17116(33) 0.11346(20)
H10 H 0.74426(30) 0.18135(33) 0.14725(20)
H11 H 0.8161(3) 0.26003(33) 0.09454(20)
H12 H 0.85907(30) 0.12861(33) 0.14904(20)
C10 C 0.61886(27) 0.14889(37) -0.04520(24)
H13 H 0.63291(27) 0.24398(37) -0.05477(24)
H14 H 0.56273(27) 0.14223(37) -0.01406(24)
H15 H 0.59836(27) 0.10285(37) -0.10081(24)
C11 C 0.65421(26) -0.44097(35) -0.19721(21)
H16 H 0.61882(26) -0.44287(35) -0.25809(21)
H17 H 0.65279(26) -0.53118(35) -0.17241(21)
C12 C 0.76798(25) -0.39940(33) -0.19091(20)
H18 H 0.80372(25) -0.47122(33) -0.21523(20)
H19 H 0.76981(25) -0.31615(33) -0.22369(20)
C13 C 0.50289(29) -0.41025(44) -0.13208(26)
H20 H 0.52127(29) -0.49039(44) -0.09600(26)
H21 H 0.46592(29) -0.34620(44) -0.10273(26)
H22 H 0.45831(29) -0.43647(44) -0.18724(26)
C14 C 0.56703(29) -0.21985(37) -0.20171(23)
H23 H 0.62673(29) -0.17294(37) -0.21527(23)
H24 H 0.52016(29) -0.24831(37) -0.25527(23)
H25 H 0.53028(29) -0.15901(37) -0.17007(23)
C15 C 0.84366(28) -0.50610(32) -0.05023(21)
H26 H 0.77722(28) -0.54935(32) -0.04953(21)
H27 H 0.88542(28) -0.56611(32) -0.07797(21)
H28 H 0.88070(28) -0.48766(32) 0.00899(21)
C16 C 0.92352(25) -0.30742(35) -0.09778(22)
H29 H 0.91044(25) -0.22330(35) -0.13062(22)
H30 H 0.95536(25) -0.28698(35) -0.03757(22)
H31 H 0.97037(25) -0.36441(35) -0.12227(22)
Li1 Li 0.71404(40) -0.27349(53) -0.04735(33)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.20
N 0.68
Si 1.20
|
1100333.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 21:22:40 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177564 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100333.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_1100333
loop_
_publ_author_name
'Zarges, Wolfgang'
'Marsch, Michael'
'Harms, Klaus'
'Frenking, Gernot'
'Boche, Gernot'
'Koch, Wolfram'
_publ_section_title
;
R\"ontgenstrukturuntersuchung von
\a-(Trimethylsilyl)benzyllithium·Tetramethylendiamin
[C~6~H~5~CH(SiMe~3~)Li·TMEDA] und
\a-(Phenylthio)-benzyllithium·3 Tetrahydrofuran
[C~6~H~5~CH(SPh)Li·(THF)~3~] -- zwei zentral-chirale
Benzyllithium-Verbindungen
;
_journal_coden_ASTM CHBEAM
_journal_issue 3
_journal_name_full 'Chemische Berichte'
_journal_page_first 543
_journal_page_last 549
_journal_paper_doi 10.1002/cber.19911240321
_journal_volume 124
_journal_year 1991
_chemical_formula_sum 'C25 H35 Li O3 S'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 93.13(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.106(2)
_cell_length_b 9.394(2)
_cell_length_c 28.743(6)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C25 H35 Li1 O3 S1'
_cod_database_code 1100333
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.48280(29) 0.29739(31) 0.17899(8)
O1 O 0.06592(76) 0.54094(82) 0.12060(33)
O2 O 0.32094(91) 0.66785(82) 0.17830(25)
O3 O 0.32325(98) 0.66556(79) 0.07195(27)
C1 C 0.41474(85) 0.3498(11) 0.12321(35)
C2 C 0.2228(10) 0.16335(94) 0.11967(19)
C3 C 0.110(1) 0.09254(94) 0.09431(19)
C4 C 0.0852(10) 0.11954(94) 0.04681(19)
C5 C 0.1731(10) 0.21735(94) 0.02466(19)
C6 C 0.2858(10) 0.28816(94) 0.05002(19)
C7 C 0.3107(10) 0.26116(94) 0.09752(19)
H1 H 0.2399(10) 0.14477(94) 0.15236(19)
H2 H 0.0495(10) 0.02523(94) 0.10956(19)
H3 H 0.0076(10) 0.07081(94) 0.02936(19)
H4 H 0.156(1) 0.23593(94) -0.00803(19)
H5 H 0.3463(10) 0.35547(94) 0.03477(19)
C8 C 0.63083(81) 0.08838(96) 0.13219(25)
C9 C 0.73108(81) -0.02346(96) 0.13022(25)
C10 C 0.80386(81) -0.07319(96) 0.17099(25)
C11 C 0.77638(81) -0.01108(96) 0.21374(25)
C12 C 0.67612(81) 0.10076(96) 0.21571(25)
C13 C 0.60335(81) 0.15049(96) 0.17493(25)
H6 H 0.58074(81) 0.12260(96) 0.10413(25)
H7 H 0.74999(81) -0.06620(96) 0.10080(25)
H8 H 0.87285(81) -0.15015(96) 0.16964(25)
H9 H 0.82646(81) -0.04530(96) 0.24179(25)
H10 H 0.65721(81) 0.14350(96) 0.24512(25)
C14 C 0.2391(15) 0.7044(15) 0.03263(51)
H11 H 0.2137(15) 0.6208(15) 0.01474(51)
H12 H 0.1509(15) 0.7516(15) 0.04113(51)
C15 C 0.3298(16) 0.7994(16) 0.00489(36)
H13 H 0.2691(16) 0.8738(16) -0.00865(36)
H14 H 0.3752(16) 0.7480(16) -0.01935(36)
C16 C 0.4414(13) 0.8600(12) 0.03817(46)
H15 H 0.4108(13) 0.9488(12) 0.05104(46)
H16 H 0.5340(13) 0.8726(12) 0.02425(46)
C17 C 0.4467(15) 0.7470(17) 0.07215(48)
H17 H 0.4615(15) 0.7892(17) 0.10245(48)
H18 H 0.5285(15) 0.6864(17) 0.06624(48)
C18 C -0.0485(20) 0.5233(21) 0.08357(37)
H19 H -0.0246(20) 0.4460(21) 0.06350(37)
H20 H -0.0597(20) 0.6092(21) 0.06561(37)
C19 C -0.1808(15) 0.4942(27) 0.10633(95)
H21 H -0.2467(15) 0.4339(27) 0.08808(95)
H22 H -0.2320(15) 0.5786(27) 0.11508(95)
C20 C -0.1275(25) 0.4353(25) 0.1366(12)
H23 H -0.1961(25) 0.4311(25) 0.1608(12)
H24 H -0.1041(25) 0.3405(25) 0.1270(12)
C21 C 0.0000(15) 0.4965(16) 0.15568(46)
H25 H 0.0595(15) 0.4282(16) 0.17293(46)
H26 H -0.0224(15) 0.5745(16) 0.17568(46)
C22 C 0.4521(13) 0.6694(13) 0.20737(48)
H27 H 0.4709(13) 0.5767(13) 0.22044(48)
H28 H 0.5340(13) 0.6981(13) 0.18989(48)
C23 C 0.4276(18) 0.7725(17) 0.24434(41)
H29 H 0.3875(18) 0.7270(17) 0.27072(41)
H30 H 0.5174(18) 0.8203(17) 0.25404(41)
C24 C 0.3207(16) 0.8726(15) 0.22217(56)
H31 H 0.3700(16) 0.9511(15) 0.20834(56)
H32 H 0.2542(16) 0.9080(15) 0.24423(56)
C25 C 0.2468(17) 0.7890(17) 0.18764(56)
H33 H 0.2336(17) 0.8439(17) 0.15955(56)
H34 H 0.1524(17) 0.7633(17) 0.19842(56)
Li1 Li 0.2787(17) 0.5446(18) 0.12406(55)
H35 H 0.4976(91) 0.376(11) 0.1122(34)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.14
O 0.68
S 1.02
|
1100334.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 03:43:05 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177589 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100334.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_1100334
loop_
_publ_author_name
'Wolff, J. Jens'
'Frenking, Gernot'
'Harms, Klaus'
_publ_section_title
;
The Conformational Behaviour of 10-Substituted Spiro[4.5]decanes
;
_journal_coden_ASTM CHBEAM
_journal_issue 3
_journal_name_full 'Chemische Berichte'
_journal_page_first 551
_journal_page_last 561
_journal_paper_doi 10.1002/cber.19911240322
_journal_volume 124
_journal_year 1991
_chemical_formula_sum 'C12 H22 O2'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 94.90(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.326(1)
_cell_length_b 11.667(1)
_cell_length_c 15.709(2)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100334
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.03798(22) 0.49861(11) 0.88800(8)
O2 O 0.15177(21) 0.34604(10) 0.81316(7)
C1 C 0.08752(32) 0.37948(16) 0.89525(11)
C2 C 0.27308(35) 0.35715(17) 0.96209(12)
C3 C 0.31695(37) 0.22896(18) 0.97261(13)
C4 C 0.12159(39) 0.16293(19) 0.99372(13)
C5 C -0.06411(38) 0.18600(18) 0.92836(13)
C6 C -0.10687(35) 0.31457(17) 0.91783(13)
C7 C 0.11186(32) 0.54326(16) 0.81055(11)
C8 C 0.09224(32) 0.43591(15) 0.75211(11)
C9 C -0.03387(41) 0.64217(18) 0.78200(15)
C10 C 0.33892(37) 0.58649(19) 0.82725(14)
C11 C 0.24724(40) 0.43245(18) 0.68326(13)
C12 C -0.13192(37) 0.41553(19) 0.71206(14)
H1 H 0.4047(37) 0.3973(20) 0.9482(14)
H2 H 0.2299(37) 0.3882(19) 1.0179(15)
H3 H 0.4410(36) 0.2140(19) 1.0178(15)
H4 H 0.3585(36) 0.1966(19) 0.9191(15)
H5 H 0.1630(36) 0.0798(20) 0.9963(14)
H6 H 0.0885(35) 0.192(2) 1.0493(14)
H7 H -0.0315(36) 0.1534(19) 0.8702(14)
H8 H -0.1986(38) 0.1460(19) 0.9441(14)
H9 H -0.2198(39) 0.3269(19) 0.8737(15)
H10 H -0.1436(36) 0.3459(19) 0.9706(16)
H11 H 0.3819(36) 0.635(2) 0.7766(15)
H12 H 0.4365(39) 0.5233(20) 0.8389(14)
H13 H 0.3527(37) 0.6369(19) 0.8772(15)
H14 H -0.1848(39) 0.6172(20) 0.7751(14)
H15 H 0.0076(36) 0.6737(19) 0.7271(15)
H16 H -0.0284(35) 0.704(2) 0.8237(15)
H17 H -0.1396(34) 0.3371(21) 0.6903(13)
H18 H 0.3961(40) 0.4295(19) 0.7088(14)
H19 H 0.2332(36) 0.5034(19) 0.6444(14)
H20 H -0.2349(41) 0.4267(18) 0.7541(15)
H21 H -0.1619(37) 0.4695(20) 0.6620(16)
H22 H 0.2248(35) 0.3599(20) 0.6504(14)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
|
1100335.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 03:43:05 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177589 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100335.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_1100335
loop_
_publ_author_name
'Wolff, J. Jens'
'Frenking, Gernot'
'Harms, Klaus'
_publ_section_title
;
The Conformational Behaviour of 10-Substituted Spiro[4.5]decanes
;
_journal_coden_ASTM CHBEAM
_journal_issue 3
_journal_name_full 'Chemische Berichte'
_journal_page_first 551
_journal_page_last 561
_journal_paper_doi 10.1002/cber.19911240322
_journal_volume 124
_journal_year 1991
_chemical_formula_sum 'C12 H21 Br O2'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 90.92(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.351(2)
_cell_length_b 11.877(6)
_cell_length_c 16.860(6)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C12 H21 Br1 O2'
_cod_database_code 1100335
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.0435(1) 0.20765(6) 0.31740(3)
O1 O 0.26488(50) 0.25496(30) 0.15765(18)
O2 O -0.00673(51) 0.34407(31) 0.09359(18)
C1 C -0.08411(76) 0.26503(47) 0.21774(26)
H1 H -0.14044(76) 0.20532(47) 0.18543(26)
C2 C 0.08755(81) 0.32388(48) 0.17036(29)
C3 C 0.15512(85) 0.43211(46) 0.20933(31)
H2 H 0.22769(85) 0.41451(46) 0.25816(31)
H3 H 0.24901(85) 0.47081(46) 0.17457(31)
C4 C -0.02995(86) 0.51027(49) 0.22761(30)
H4 H -0.09449(86) 0.53410(49) 0.17854(30)
H5 H 0.02237(86) 0.57483(49) 0.25596(30)
C5 C -0.19479(88) 0.45199(48) 0.27759(30)
H6 H -0.13516(88) 0.43506(48) 0.32889(30)
H7 H -0.31353(88) 0.50113(48) 0.28348(30)
C6 C -0.26728(81) 0.34293(48) 0.23787(29)
H8 H -0.35951(81) 0.30400(48) 0.27313(29)
H9 H -0.34240(81) 0.36135(48) 0.18974(29)
C7 C 0.25602(78) 0.21232(54) 0.07771(28)
C8 C 0.13986(78) 0.30868(52) 0.03419(28)
C9 C 0.48062(81) 0.19032(53) 0.05222(32)
H10 H 0.48777(81) 0.16952(53) -0.00269(32)
H11 H 0.52988(81) 0.12898(53) 0.08462(32)
H12 H 0.56732(81) 0.25528(53) 0.06181(32)
C10 C 0.13732(91) 0.09985(50) 0.07606(32)
H13 H 0.14995(91) 0.06684(50) 0.02438(32)
H14 H -0.00856(91) 0.11321(50) 0.08678(32)
H15 H 0.19518(91) 0.04948(50) 0.11524(32)
C11 C 0.00994(84) 0.27238(52) -0.03867(27)
H16 H 0.10460(84) 0.24634(52) -0.07852(27)
H17 H -0.05564(84) 0.34108(52) -0.05608(27)
H18 H -0.09622(84) 0.21639(52) -0.02994(27)
C12 C 0.28345(84) 0.40582(47) 0.01245(33)
H19 H 0.37240(84) 0.39409(47) -0.03231(33)
H20 H 0.36905(84) 0.41797(47) 0.05911(33)
H21 H 0.19592(84) 0.47052(47) 0.00308(33)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
O 0.68
|
1100336.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 22:03:00 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177571 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100336.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_1100336
loop_
_publ_author_name
'D\"otz, Karl Heinz'
'Rau, Alexander'
'Harms, Klaus'
_publ_section_title
;
Reaktionen von Komplexliganden, IL. Synthese und Struktur f\"unf-
und sechsgliedriger Aminocarben-C,N-Chelatkomplexe des Chroms
;
_journal_coden_ASTM CHBEAM
_journal_issue 9
_journal_name_full 'Chemische Berichte'
_journal_page_first 2137
_journal_page_last 2142
_journal_paper_doi 10.1002/cber.19921250923
_journal_volume 125
_journal_year 1992
_chemical_formula_sum 'C17 H12 Cr N2 O4'
_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 77.290(1)
_cell_angle_beta 83.140(1)
_cell_angle_gamma 78.750(1)
_cell_formula_units_Z 2
_cell_length_a 6.3290(1)
_cell_length_b 7.8050(1)
_cell_length_c 16.8120(1)
_cod_original_formula_sum 'C17 H12 Cr1 N2 O4'
_cod_database_code 1100336
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
Cr1 Cr 0.37517(8) 0.93511(7) 0.75404(3)
N1 N 0.20768(40) 1.32305(36) 0.75547(16)
H1 H 0.13827(40) 1.43959(36) 0.72997(16)
N2 N 0.59110(39) 1.07934(34) 0.79458(18)
H2 H 0.65124(39) 1.15339(34) 0.74733(18)
H3 H 0.70511(39) 0.99372(34) 0.82095(18)
O1 O 0.06251(43) 0.88645(35) 0.90337(18)
O2 O 0.66462(39) 0.58886(34) 0.81921(16)
O3 O 0.62281(45) 0.91363(40) 0.59017(18)
O4 O 0.08989(47) 0.73687(35) 0.69469(17)
C1 C 0.48805(51) 1.19016(42) 0.85093(21)
C2 C 0.56640(53) 1.17799(46) 0.92467(21)
H4 H 0.69567(53) 1.09515(46) 0.93959(21)
C3 C 0.45961(59) 1.28411(47) 0.97763(22)
H5 H 0.51372(59) 1.27340(47) 1.02979(22)
C4 C 0.27692(55) 1.40455(48) 0.95620(23)
H6 H 0.20552(55) 1.48020(48) 0.99284(23)
C5 C 0.19793(52) 1.41741(45) 0.88247(22)
H7 H 0.07004(52) 1.50205(45) 0.86752(22)
C6 C 0.30051(50) 1.30850(42) 0.82983(20)
C7 C 0.20765(48) 1.18943(43) 0.71760(19)
C8 C 0.05340(48) 1.24983(40) 0.65182(19)
C9 C -0.14093(53) 1.36532(45) 0.66299(22)
H8 H -0.17257(53) 1.41193(45) 0.71221(22)
C10 C -0.28676(60) 1.41335(54) 0.60411(25)
H9 H -0.4219(6) 1.48964(54) 0.61354(25)
C11 C -0.24182(67) 1.35390(55) 0.53274(25)
H10 H -0.34340(67) 1.38942(55) 0.49157(25)
C12 C -0.04967(59) 1.24251(49) 0.52027(22)
H11 H -0.01620(59) 1.20127(49) 0.46972(22)
C13 C 0.09426(55) 1.18989(46) 0.57953(21)
H12 H 0.22644(55) 1.10980(46) 0.57041(21)
C14 C 0.19073(56) 0.91154(44) 0.84887(22)
C15 C 0.55105(54) 0.72211(48) 0.79427(20)
C16 C 0.53706(58) 0.93271(47) 0.65240(23)
C17 C 0.20090(59) 0.81973(48) 0.71710(21)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cr 1.35
N 0.68
O 0.68
|
1100337.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 05:00:14 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177605 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100337.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_1100337
loop_
_publ_author_name
'D\"otz, Karl Heinz'
'Larbig, Harald'
'Harms, Klaus'
_publ_section_title
;
Reaktionen von Komplexliganden, LI. Synthese und Reaktionen
stabiler (Carben)tetracarbonyl-Chelatkomplexe des Molybd\"ans
;
_journal_coden_ASTM CHBEAM
_journal_issue 9
_journal_name_full 'Chemische Berichte'
_journal_page_first 2143
_journal_page_last 2148
_journal_paper_doi 10.1002/cber.19921250924
_journal_volume 125
_journal_year 1992
_chemical_formula_sum 'C14 H13 Mo N O5'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 106.43(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.370(2)
_cell_length_b 15.438(3)
_cell_length_c 12.661(3)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C14 H13 Mo1 N1 O5'
_cod_database_code 1100337
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo1 Mo 0.22458(4) 0.18198(2) 0.40035(3)
O1 O 0.23544(34) 0.02556(18) 0.23685(22)
O2 O 0.40421(47) 0.30519(23) 0.26831(30)
O3 O 0.24337(47) 0.33535(23) 0.56817(28)
O4 O 0.59623(40) 0.13498(24) 0.52061(28)
O5 O 0.16065(49) 0.04992(27) 0.57693(29)
N1 N -0.05738(42) 0.21700(24) 0.30694(29)
C1 C 0.15738(49) 0.08893(25) 0.27212(31)
C2 C -0.01882(47) 0.09116(25) 0.19916(31)
C3 C -0.08009(55) 0.03332(29) 0.11294(35)
H1 H -0.01011(55) -0.01251(29) 0.10039(35)
C4 C -0.24251(61) 0.04153(36) 0.04409(40)
H2 H -0.28317(61) 0.00205(36) -0.01612(40)
C5 C -0.34391(60) 0.10654(35) 0.06295(42)
H3 H -0.45575(60) 0.11169(35) 0.01595(42)
C6 C -0.28715(52) 0.16341(30) 0.14759(38)
H4 H -0.35891(52) 0.20843(30) 0.15997(38)
C7 C -0.12302(48) 0.15596(26) 0.21738(33)
C8 C 0.41434(54) 0.01351(33) 0.28850(41)
H5 H 0.44531(54) -0.03351(33) 0.24873(41)
H6 H 0.44322(54) -0.00056(33) 0.36545(41)
H7 H 0.47238(54) 0.06504(33) 0.27821(41)
C9 C -0.06869(73) 0.30526(31) 0.26195(55)
H8 H -0.01859(73) 0.34071(31) 0.32490(55)
H9 H -0.18025(73) 0.32489(31) 0.22796(55)
H10 H -0.00464(73) 0.30931(31) 0.21010(55)
C10 C -0.16187(64) 0.21197(49) 0.38630(45)
H11 H -0.16996(64) 0.15342(49) 0.40980(45)
H12 H -0.27077(64) 0.23278(49) 0.34757(45)
H13 H -0.11557(64) 0.24791(49) 0.44943(45)
C11 C 0.32924(58) 0.26216(30) 0.31077(36)
C12 C 0.23606(54) 0.27884(31) 0.50777(36)
C13 C 0.45675(59) 0.15092(30) 0.47460(36)
C14 C 0.17193(58) 0.09712(32) 0.51055(39)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mo 1.47
N 0.68
O 0.68
|
1100338.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 12:34:37 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178078 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100338.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_1100338
loop_
_publ_author_name
'D\"otz, Karl Heinz'
'Rau, Alexander'
'Harms, Klaus'
_publ_section_title
;
Reaktionen von komplexliganden: LII. Sechsgliedrige
aminocarben-chelatkomplexe: Synthese, alkin/carben-verkn\"upfung
und carbenanellierung
;
_journal_coden_ASTM JORCAI
_journal_issue 3
_journal_name_full 'Journal of Organometallic Chemistry'
_journal_page_first 263
_journal_page_last 277
_journal_paper_doi 10.1016/0022-328x(92)85092-b
_journal_volume 439
_journal_year 1992
_chemical_formula_sum 'C25 H26 Cr N2 O4'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 99.32(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.796(1)
_cell_length_b 15.242(1)
_cell_length_c 14.732(2)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C25 H26 Cr1 N2 O4'
_cod_database_code 1100338
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr1 Cr 0.08216(4) 0.55782(3) 0.25891(3)
N1 N -0.05385(17) 0.61504(14) 0.15343(13)
N2 N 0.12492(17) 0.70435(14) 0.26047(13)
O1 O 0.28034(21) 0.50615(19) 0.14544(15)
O2 O 0.28165(20) 0.51098(16) 0.41651(14)
O3 O 0.01738(21) 0.36713(15) 0.23143(15)
O4 O -0.08104(19) 0.55503(15) 0.40817(13)
C1 C -0.17553(23) 0.61570(18) 0.14222(16)
C2 C -0.24704(22) 0.53578(17) 0.16711(18)
H1 H -0.21169(22) 0.50855(17) 0.22431(18)
C3 C -0.37962(22) 0.56988(19) 0.17277(16)
H2 H -0.44286(22) 0.52878(19) 0.14601(16)
C4 C -0.38441(23) 0.65721(19) 0.12434(16)
C5 C -0.48753(26) 0.71203(23) 0.10307(19)
H3 H -0.56919(26) 0.69166(23) 0.11127(19)
C6 C -0.47306(29) 0.79513(24) 0.07036(19)
H4 H -0.54489(29) 0.83284(24) 0.05506(19)
C7 C -0.35583(27) 0.82527(21) 0.05915(17)
H5 H -0.34628(27) 0.88452(21) 0.03813(17)
C8 C -0.25215(24) 0.77088(20) 0.07798(17)
H6 H -0.17078(24) 0.79184(20) 0.06974(17)
C9 C -0.26703(23) 0.68543(20) 0.10898(16)
C10 C 0.00992(22) 0.68065(19) 0.10844(17)
C11 C 0.10567(22) 0.72680(18) 0.16242(17)
C12 C 0.17395(24) 0.78880(19) 0.12295(19)
H7 H 0.23752(24) 0.82306(19) 0.16038(19)
C13 C 0.14940(26) 0.80105(20) 0.02808(20)
H8 H 0.19589(26) 0.84453(20) 0.00015(20)
C14 C 0.05976(25) 0.75181(21) -0.02587(19)
H9 H 0.04600(25) 0.75939(21) -0.09143(19)
C15 C -0.01064(23) 0.69147(20) 0.01362(17)
H10 H -0.07364(23) 0.65707(20) -0.02420(17)
C16 C -0.24576(25) 0.46556(21) 0.09173(19)
H11 H -0.16051(25) 0.45590(21) 0.08322(19)
H12 H -0.29367(25) 0.48718(21) 0.03553(19)
C17 C -0.30155(32) 0.37761(21) 0.11582(25)
H13 H -0.29586(32) 0.33504(21) 0.06839(25)
H14 H -0.38796(32) 0.38569(21) 0.12209(25)
H15 H -0.25524(32) 0.35687(21) 0.17300(25)
C18 C -0.40339(25) 0.5822(2) 0.27286(17)
H16 H -0.48052(25) 0.61416(20) 0.27124(17)
H17 H -0.33535(25) 0.61603(20) 0.30577(17)
C19 C -0.41316(30) 0.49644(24) 0.32426(21)
H18 H -0.42998(30) 0.50972(24) 0.38481(21)
H19 H -0.3386(3) 0.46107(24) 0.32891(21)
H20 H -0.48276(30) 0.46453(24) 0.29074(21)
C20 C 0.25399(24) 0.72464(22) 0.30644(19)
H21 H 0.31389(24) 0.69547(22) 0.27519(19)
H22 H 0.26148(24) 0.70248(22) 0.36814(19)
H23 H 0.26985(24) 0.78704(22) 0.30804(19)
C21 C 0.03694(25) 0.7581(2) 0.30618(19)
H24 H -0.04805(25) 0.74557(20) 0.27868(19)
H25 H 0.05301(25) 0.82012(20) 0.30118(19)
H26 H 0.04937(25) 0.74146(20) 0.36989(19)
C22 C 0.20247(28) 0.53260(21) 0.18318(20)
C23 C 0.20398(27) 0.52995(20) 0.35443(19)
C24 C 0.04012(25) 0.44175(22) 0.24198(19)
C25 C -0.02343(25) 0.56149(20) 0.34897(18)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cr 1.35
N 0.68
O 0.68
|
1100339.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 21:49:40 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177568 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100339.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_1100339
loop_
_publ_author_name
'Hiller, Wolfgang'
'Frey, Stephanie'
'Str\"ahle, Joachim'
'Boche, Gernot'
'Zarges, Wolfgang'
'Harms, Klaus'
'Marsch, Michael'
'Wollert, Ren\'e'
'Dehnicke, Kurt'
_publ_section_title
;
Die Kristallstrukturen von {Li~3~(12-Krone-4)~2~[HC(CN)~2~]~3~},
{Na(15-Krone-5)-[HC(CN)~2~]} und {Na[N(nBu)~4~][HC(CN)~2~]~2~ · THF}
;
_journal_coden_ASTM CHBEAM
_journal_issue 1
_journal_name_full 'Chemische Berichte'
_journal_page_first 87
_journal_page_last 92
_journal_paper_doi 10.1002/cber.19921250114
_journal_volume 125
_journal_year 1992
_chemical_formula_sum 'C25 H35 Li3 N6 O8'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 92.175(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.815(1)
_cell_length_b 14.467(3)
_cell_length_c 27.772(5)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100339
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.4230(7) 0.3323(4) 0.0621(3)
O2 O 0.6744(7) 0.2206(4) 0.0960(2)
O3 O 0.8811(6) 0.2766(4) 0.0271(2)
O4 O 0.6275(8) 0.3848(4) -0.0087(2)
O5 O 0.0351(7) 1.2099(4) 0.2448(2)
O6 O 0.1994(8) 1.3161(4) 0.1816(2)
O7 O 0.3819(9) 1.3927(5) 0.2545(3)
O8 O 0.2221(8) 1.2813(6) 0.3174(2)
N1 N 0.7347(8) 0.9552(5) 0.1603(2)
N2 N 0.4585(8) 1.1631(5) 0.2411(2)
N3 N 0.8137(7) 0.7572(4) 0.1084(2)
N4 N 0.773(1) 0.4540(5) 0.0982(3)
N5 N 0.9742(7) 0.9450(4) 0.0683(2)
N6 N 0.5397(7) 0.9143(4) 0.0605(2)
C1 C 0.381(1) 0.2383(7) 0.0688(4)
C2 C 0.500(1) 0.2040(7) 0.1073(3)
C3 C 0.739(1) 0.1513(6) 0.0663(3)
C4 C 0.904(1) 0.1877(6) 0.0489(3)
C5 C 0.837(1) 0.2710(8) -0.0229(3)
C6 C 0.767(2) 0.3574(8) -0.0384(4)
C7 C 0.469(1) 0.3541(8) -0.0230(4)
C8 C 0.351(1) 0.3715(7) 0.0167(5)
C9 C -0.042(1) 1.2331(9) 0.2004(4)
C10 C 0.022(2) 1.308(1) 0.1785(4)
C11 C 0.258(2) 1.4082(8) 0.1789(4)
C12 C 0.318(2) 1.443(1) 0.2189(6)
C13 C 0.358(2) 1.420(1) 0.3001(5)
C14 C 0.247(2) 1.379(1) 0.3264(5)
C15 C 0.054(1) 1.251(1) 0.3241(4)
C16 C -0.050(1) 1.2421(9) 0.2841(4)
C17 C 0.6792(9) 1.0356(5) 0.2397(3)
C18 C 0.7110(9) 0.9915(5) 0.1963(3)
C19 C 0.5584(9) 1.1058(5) 0.2401(3)
C20 C 0.912(1) 0.5972(5) 0.1343(3)
C21 C 0.8572(9) 0.6848(5) 0.1200(3)
C22 C 0.834(1) 0.5194(5) 0.1144(3)
C23 C 1.2626(8) 0.9973(5) 0.0377(3)
C24 C 1.1067(8) 0.9693(5) 0.0549(2)
C25 C 0.4134(8) 0.9514(5) 0.0506(2)
Li1 Li 0.689(2) 0.347(1) 0.0618(5)
Li2 Li 0.285(2) 1.259(1) 0.2474(5)
Li3 Li 0.765(1) 0.8929(8) 0.0982(4)
H1 H 0.40010 0.20070 0.04130
H2 H 0.26710 0.22820 0.07880
H3 H 0.47460 0.23500 0.13740
H4 H 0.48230 0.13830 0.11310
H5 H 0.66100 0.13740 0.03910
H6 H 0.75620 0.09280 0.08330
H7 H 0.98680 0.19240 0.07520
H8 H 0.95320 0.14520 0.02560
H9 H 0.75790 0.22210 -0.02960
H10 H 0.94030 0.25640 -0.04070
H11 H 0.85660 0.40480 -0.03560
H12 H 0.73110 0.35500 -0.07160
H13 H 0.46770 0.28870 -0.03090
H14 H 0.42280 0.38570 -0.05190
H15 H 0.34120 0.43570 0.01950
H16 H 0.24500 0.34360 0.00870
H17 H -0.16950 1.23720 0.20170
H18 H -0.03140 1.17990 0.17630
H19 H -0.02170 1.31380 0.14510
H20 H -0.03050 1.36200 0.19490
H21 H 0.17330 1.44680 0.16340
H22 H 0.35260 1.40590 0.15420
H23 H 0.42470 1.48720 0.20650
H24 H 0.24250 1.49410 0.22640
H25 H 0.29480 1.48430 0.30300
H26 H 0.45180 1.42730 0.32180
H27 H 0.29300 1.37610 0.36030
H28 H 0.13970 1.40310 0.32600
H29 H -0.00290 1.27180 0.35040
H30 H 0.06860 1.17710 0.33400
H31 H -0.15310 1.20550 0.28900
H32 H -0.09050 1.30520 0.27830
H33 H 0.73980 1.01560 0.26910
H34 H 1.00100 0.59200 0.15860
H35 H 1.26440 1.05070 0.01750
C25* C 1.4134(8) 0.9514(5) 0.0506(2)
C23* C 0.2626(8) 0.9973(5) 0.0377(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.28
N 0.68
O 0.68
|
1100340.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 21:49:40 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177568 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100340.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_1100340
loop_
_publ_author_name
'Hiller, Wolfgang'
'Frey, Stephanie'
'Str\"ahle, Joachim'
'Boche, Gernot'
'Zarges, Wolfgang'
'Harms, Klaus'
'Marsch, Michael'
'Wollert, Ren\'e'
'Dehnicke, Kurt'
_publ_section_title
;
Die Kristallstrukturen von {Li~3~(12-Krone-4)~2~[HC(CN)~2~]~3~},
{Na(15-Krone-5)-[HC(CN)~2~]} und {Na[N(nBu)~4~][HC(CN)~2~]~2~ · THF}
;
_journal_coden_ASTM CHBEAM
_journal_issue 1
_journal_name_full 'Chemische Berichte'
_journal_page_first 87
_journal_page_last 92
_journal_paper_doi 10.1002/cber.19921250114
_journal_volume 125
_journal_year 1992
_chemical_formula_sum 'C13 H21 N2 Na O5'
_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 95.065(4)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.345(1)
_cell_length_b 14.108(1)
_cell_length_c 7.785(1)
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C13 H21 N2 Na1 O5'
_cod_database_code 1100340
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
Na1 Na 0.4325(2) 0.06400 0.5088(2)
O1 O 0.3170(4) -0.0040(2) 0.7579(3)
O2 O 0.6566(4) 0.0810(2) 0.7589(3)
O3 O 0.5635(3) 0.2131(2) 0.5133(3)
O4 O 0.3102(4) 0.1602(2) 0.2644(3)
O5 O 0.1045(3) 0.0694(2) 0.4835(3)
N1 N 0.5543(5) -0.0593(2) 0.3597(5)
N2 N 0.9968(6) -0.1580(3) 0.0518(5)
C1 C 0.4087(7) 0.0268(4) 0.9176(5)
C2 C 0.6059(7) 0.0255(3) 0.9015(6)
C3 C 0.6854(6) 0.1792(3) 0.7934(5)
C4 C 0.7217(6) 0.2249(3) 0.6276(6)
C5 C 0.5733(6) 0.2501(3) 0.3438(6)
C6 C 0.3860(6) 0.2530(3) 0.2575(5)
C7 C 0.1170(6) 0.1571(3) 0.2305(5)
C8 C 0.0495(5) 0.0677(3) 0.3028(5)
C9 C 0.0429(6) -0.0108(3) 0.5769(6)
C10 C 0.1216(6) 0.0008(3) 0.7568(5)
C11 C 0.7683(6) -0.1903(3) 0.2705(6)
C12 C 0.6510(5) -0.1179(3) 0.3183(5)
C13 C 0.8925(6) -0.1715(3) 0.1502(5)
H1 H 0.37630 -0.01130 1.01220
H2 H 0.37110 0.09180 0.94330
H3 H 0.67140 0.04800 1.00650
H4 H 0.64210 -0.03950 0.88660
H5 H 0.77960 0.19070 0.88360
H6 H 0.57280 0.20800 0.83510
H7 H 0.75140 0.29150 0.64290
H8 H 0.82560 0.19490 0.58410
H9 H 0.65000 0.21190 0.27670
H10 H 0.62780 0.31370 0.34730
H11 H 0.31270 0.29810 0.31680
H12 H 0.38430 0.27510 0.13990
H13 H 0.08140 0.16310 0.10920
H14 H 0.06200 0.21080 0.28630
H15 H -0.08060 0.05920 0.28110
H16 H 0.10440 0.01250 0.24850
H17 H 0.09040 -0.06960 0.53310
H18 H -0.08650 -0.01540 0.56740
H19 H 0.08370 0.06460 0.79750
H20 H 0.07270 -0.04330 0.83280
H21 H 0.75000 -0.25000 0.33400
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Na 1.37
O 0.68
|
1100341.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 21:49:40 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177568 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100341.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_1100341
loop_
_publ_author_name
'Hiller, Wolfgang'
'Frey, Stephanie'
'Str\"ahle, Joachim'
'Boche, Gernot'
'Zarges, Wolfgang'
'Harms, Klaus'
'Marsch, Michael'
'Wollert, Ren\'e'
'Dehnicke, Kurt'
_publ_section_title
;
Die Kristallstrukturen von {Li~3~(12-Krone-4)~2~[HC(CN)~2~]~3~},
{Na(15-Krone-5)-[HC(CN)~2~]} und {Na[N(nBu)~4~][HC(CN)~2~]~2~ · THF}
;
_journal_coden_ASTM CHBEAM
_journal_issue 1
_journal_name_full 'Chemische Berichte'
_journal_page_first 87
_journal_page_last 92
_journal_paper_doi 10.1002/cber.19921250114
_journal_volume 125
_journal_year 1992
_chemical_formula_sum 'C26 H46 N5 Na O'
_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 4
_cell_length_a 13.312(1)
_cell_length_b 13.874(1)
_cell_length_c 15.717(1)
_cod_original_formula_sum 'C26 H46 N5 Na1 O1'
_cod_database_code 1100341
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 Na 0.56841(16) 0.61029(13) 0.61224(13)
N1 N 0.74372(33) 0.64869(30) 0.61902(29)
N2 N 0.49554(36) 0.67748(33) 0.48709(28)
C1 C 0.90991(55) 0.73415(54) 0.63555(39)
H1 H 0.5936(45) 0.2192(37) 0.5839(31)
C2 C 0.95565(43) 0.78340(45) 0.56711(40)
C3 C 0.81832(45) 0.69026(40) 0.62529(35)
N3 N 0.55709(37) 0.44033(31) 0.61274(30)
N4 N 0.50208(40) 0.67062(28) 0.74216(27)
C4 C 0.56947(56) 0.25798(39) 0.63030(42)
H2 H 0.9140(47) 0.7703(36) 0.6838(29)
C5 C 0.56079(44) 0.35814(43) 0.62161(35)
C6 C 0.52996(42) 0.21161(37) 0.70117(35)
N5 N -0.22181(31) 0.56035(29) 0.34690(22)
C7 C -0.25692(37) 0.64780(32) 0.39680(28)
H3 H -0.23566(37) 0.63985(32) 0.45474(28)
H4 H -0.32896(37) 0.64950(32) 0.39448(28)
C8 C -0.2181(4) 0.74416(31) 0.36575(31)
H5 H -0.1468(4) 0.74739(31) 0.37444(31)
H6 H -0.23264(40) 0.75097(31) 0.30622(31)
C9 C -0.26905(44) 0.82543(34) 0.41524(32)
H7 H -0.25846(44) 0.81505(34) 0.47496(32)
H8 H -0.33974(44) 0.82401(34) 0.40322(32)
C10 C -0.22852(46) 0.92392(34) 0.39179(37)
H9 H -0.26269(46) 0.97244(34) 0.42429(37)
H10 H -0.23918(46) 0.93531(34) 0.33223(37)
H11 H -0.15790(46) 0.92635(34) 0.40397(37)
C11 C -0.26434(36) 0.4729(3) 0.38980(31)
H12 H -0.33619(36) 0.4778(3) 0.38680(31)
H13 H -0.24347(36) 0.47481(30) 0.44824(31)
C12 C -0.23607(46) 0.37678(36) 0.35553(35)
H14 H -0.16411(46) 0.37253(36) 0.35435(35)
H15 H -0.26179(46) 0.37158(36) 0.29865(35)
C13 C -0.27450(51) 0.29617(39) 0.40482(37)
H16 H -0.25050(51) 0.30219(39) 0.46217(37)
H17 H -0.34656(51) 0.29901(39) 0.40453(37)
C14 C -0.10798(33) 0.55728(34) 0.34168(27)
H18 H -0.08579(33) 0.61496(34) 0.31370(27)
H19 H -0.08931(33) 0.50223(34) 0.30826(27)
C15 C -0.24286(43) 0.20015(36) 0.37118(39)
H20 H -0.27043(43) 0.15011(36) 0.40630(39)
H21 H -0.17088(43) 0.19592(36) 0.37162(39)
H22 H -0.26693(43) 0.19274(36) 0.31398(39)
C16 C -0.05427(38) 0.55048(42) 0.42643(30)
H23 H -0.06429(38) 0.60929(42) 0.45743(30)
H24 H -0.08151(38) 0.49756(42) 0.4583(3)
C17 C 0.05899(44) 0.53434(41) 0.41348(36)
H25 H 0.06824(44) 0.47441(41) 0.38401(36)
H26 H 0.09047(44) 0.53082(41) 0.46835(36)
C18 C 0.10790(45) 0.61098(46) 0.36432(42)
H27 H 0.17812(45) 0.59668(46) 0.35850(42)
H28 H 0.09994(45) 0.67138(46) 0.39330(42)
H29 H 0.07771(45) 0.61497(46) 0.30896(42)
C19 C -0.25839(35) 0.56747(34) 0.25463(25)
H30 H -0.23803(35) 0.50974(34) 0.22573(25)
H31 H -0.22584(35) 0.62202(34) 0.22913(25)
C20 C -0.36970(37) 0.57920(39) 0.24171(30)
H32 H -0.40422(37) 0.52483(39) 0.26558(30)
H33 H -0.39208(37) 0.63710(39) 0.26924(30)
C21 C -0.39203(44) 0.58550(46) 0.14597(34)
H34 H -0.37413(44) 0.52516(46) 0.12023(34)
H35 H -0.35164(44) 0.63602(46) 0.12208(34)
C22 C -0.49836(50) 0.60556(47) 0.12620(41)
H36 H -0.50712(50) 0.60849(47) 0.06563(41)
H37 H -0.51731(50) 0.66611(47) 0.15098(41)
H38 H -0.53981(50) 0.55526(47) 0.14913(41)
O1 O 0.02197(42) 0.60282(59) 0.84118(55)
C23 C 0.0743(13) 0.6075(13) 0.92352(64)
H39 H 0.0396(13) 0.5632(13) 0.96006(64)
H40 H 0.0718(13) 0.6709(13) 0.94777(64)
C24 C 0.16361(85) 0.57115(99) 0.91412(76)
H41 H 0.17476(85) 0.50688(99) 0.93465(76)
H42 H 0.20897(85) 0.61464(99) 0.94204(76)
C25 C 0.1701(11) 0.5829(14) 0.83251(75)
H43 H 0.1807(11) 0.5187(14) 0.81152(75)
H44 H 0.2275(11) 0.6220(14) 0.81920(75)
C26 C 0.09276(83) 0.61657(96) 0.79202(56)
H45 H 0.08335(83) 0.58317(96) 0.73913(56)
H46 H 0.10257(83) 0.68397(96) 0.78108(56)
N2A* N 0.99554(36) 0.82252(33) 0.51291(28)
Na1A* Na 1.06841(16) 0.88971(13) 0.38776(13)
Na1B* Na 0.43159(16) 0.11029(13) 0.88776(13)
N4B* N 0.49792(40) 0.17062(28) 0.75784(27)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Na 1.32
O 0.68
|
1100342.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/03/1100342.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_1100342
loop_
_publ_author_name
'Reetz, Manfred T.'
'Niemeyer, Christof M.'
'Harms, Klaus'
_publ_section_title
;
Heterotopic Host Molecules for Binding Two Different Guests
;
_journal_coden_ASTM ACIEAY
_journal_issue 11
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 1474
_journal_page_last 1476
_journal_paper_doi 10.1002/anie.199114741
_journal_volume 30
_journal_year 1991
_chemical_formula_sum 'C39 H52 B N O9'
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 1
_symmetry_space_group_name_H-M 'P 1'
_cell_angle_alpha 101.16(1)
_cell_angle_beta 109.52(1)
_cell_angle_gamma 104.29(1)
_cell_formula_units_Z 2
_cell_length_a 10.938(1)
_cell_length_b 13.923(1)
_cell_length_c 14.477(2)
_cod_original_formula_sum 'C39 H52 B1 N1 O9'
_cod_database_code 1100342
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1100343.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/03/1100343.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_1100343
loop_
_publ_author_name
'Reetz, Manfred T.'
'Niemeyer, Christof M.'
'Harms, Klaus'
_publ_section_title
;
Heterotopic Host Molecules for Binding Two Different Guests
;
_journal_coden_ASTM ACIEAY
_journal_issue 11
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 1474
_journal_page_last 1476
_journal_paper_doi 10.1002/anie.199114741
_journal_volume 30
_journal_year 1991
_chemical_formula_sum 'C31 H42 B N O8'
_space_group_crystal_system monoclinic
_space_group_IT_number 13
_space_group_name_Hall '-P 2yac'
_space_group_name_H-M_alt 'P 1 2/n 1'
_cell_angle_alpha 90
_cell_angle_beta 105.55(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.359(3)
_cell_length_b 9.994(2)
_cell_length_c 20.678(4)
_cod_original_sg_symbol_H-M 'P 2/n'
_cod_original_formula_sum 'C31 H42 B1 N1 O8'
_cod_database_code 1100343
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,-z+1/2
3 -x,-y,-z
4 x+1/2,-y,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1100344.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 10:19:14 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177306 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100344.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_1100344
loop_
_publ_author_name
'Bosold, Ferdinand'
'Zulauf, Peter'
'Marsch, Michael'
'Harms, Klaus'
'Lohrenz, John'
'Boche, Gernot'
_publ_section_title
;
[3-Bromo-2-lithio-1-phenylsulfonylbenzofuran Diisopropyl Ether]~2~ and
3-Fluoro-2-lithio-1-phenyl-sulfonylbenzene ·
Pentamethyldiethylenetriamine: Crystal Structures of Compounds with
Lithium and Halogen on Neighboring Carbon Atoms
;
_journal_coden_ASTM ACIEAY
_journal_issue 11
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 1455
_journal_page_last 1457
_journal_paper_doi 10.1002/anie.199114551
_journal_volume 30
_journal_year 1991
_chemical_formula_sum 'C28 H36 Br2 Li2 O4'
_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 72.87(3)
_cell_angle_beta 69.01(3)
_cell_angle_gamma 74.97(4)
_cell_formula_units_Z 1
_cell_length_a 8.200(4)
_cell_length_b 8.916(5)
_cell_length_c 11.315(4)
_cod_database_code 1100344
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
Br1 Br 0.13251(4) 0.28135(4) -0.90402(3)
O1 O 0.22602(24) 0.11287(22) -0.55509(17)
C1 C 0.11941(37) 0.12731(34) -0.63957(27)
C2 C 0.20508(35) 0.21711(32) -0.75280(26)
C3 C 0.36109(35) 0.26084(30) -0.75005(25)
C4 C 0.49449(39) 0.34224(34) -0.83720(29)
H1 H 0.4876(36) 0.3789(34) -0.9124(28)
C5 C 0.62700(42) 0.35600(36) -0.79502(31)
H2 H 0.7196(36) 0.3995(32) -0.8514(26)
C6 C 0.62882(42) 0.28883(37) -0.66768(31)
H3 H 0.7227(37) 0.2946(33) -0.6462(27)
C7 C 0.49789(40) 0.20651(36) -0.57945(30)
H4 H 0.5032(36) 0.1577(33) -0.4982(29)
C8 C 0.36619(35) 0.19283(31) -0.62336(26)
O2 O -0.04725(25) 0.18914(23) -0.27764(18)
C9 C -0.22419(42) 0.28364(40) -0.25764(30)
H5 H -0.2174(41) 0.3835(41) -0.2332(31)
C10 C -0.26310(66) 0.32724(58) -0.38419(42)
H6 H -0.3705(45) 0.3926(40) -0.3784(33)
H7 H -0.2731(44) 0.2210(43) -0.3987(33)
H8 H -0.1755(46) 0.3881(43) -0.4459(35)
C11 C -0.35460(53) 0.19150(52) -0.15074(41)
H9 H -0.3657(42) 0.0899(42) -0.1740(32)
H10 H -0.3259(44) 0.1585(41) -0.0774(35)
H11 H -0.4781(46) 0.2531(39) -0.1337(32)
C12 C 0.05303(42) 0.21254(36) -0.2031(3)
H12 H -0.0330(43) 0.2208(37) -0.1142(32)
C13 C 0.18489(51) 0.06150(44) -0.18415(37)
H13 H 0.1270(45) -0.0291(42) -0.1415(33)
H14 H 0.2588(43) 0.0659(39) -0.1361(31)
H15 H 0.2708(44) 0.0439(39) -0.2644(33)
C14 C 0.13814(57) 0.35741(46) -0.27195(41)
H16 H 0.0490(43) 0.4640(42) -0.2898(31)
H17 H 0.2057(43) 0.3766(40) -0.2312(33)
H18 H 0.2232(45) 0.3583(39) -0.3558(35)
Li1 Li 0.03653(67) 0.04724(61) -0.39710(46)
Li1A* Li -0.03653(67) -0.04724(61) -0.60290(46)
C1A* C -0.11941(37) -0.12731(34) -0.36043(27)
O1A* O -0.22602(24) -0.11287(22) -0.44491(17)
O2A* O 0.04725(25) -0.18914(23) -0.72236(18)
C2A* C -0.20508(35) -0.21711(32) -0.24720(26)
C8A* C -0.36619(35) -0.19283(31) -0.37664(26)
C9A* C 0.22419(42) -0.28364(40) -0.74236(30)
C12A* C -0.05303(42) -0.21254(36) -0.7969(3)
Br1A* Br -0.13251(4) -0.28135(4) -0.09598(3)
C3A* C -0.36109(35) -0.26084(30) -0.24995(25)
C7A* C -0.49789(40) -0.20651(36) -0.42055(30)
H5A* H 0.2174(41) -0.3835(41) -0.7668(31)
C10A* C 0.26310(66) -0.32724(58) -0.61581(42)
C11A* C 0.35460(53) -0.19150(52) -0.84926(41)
H12A* H 0.0330(43) -0.2208(37) -0.8858(32)
C13A* C -0.18489(51) -0.06150(44) -0.81585(37)
C14A* C -0.13814(57) -0.35741(46) -0.72805(41)
C4A* C -0.49449(39) -0.34224(34) -0.16280(29)
C6A* C -0.62882(42) -0.28883(37) -0.33232(31)
H4A* H -0.5032(36) -0.1577(33) -0.5018(29)
H6A* H 0.3705(45) -0.3926(40) -0.6216(33)
H7A* H 0.2731(44) -0.2210(43) -0.6013(33)
H8A* H 0.1755(46) -0.3881(43) -0.5541(35)
H9A* H 0.3657(42) -0.0899(42) -0.8260(32)
H10A* H 0.3259(44) -0.1585(41) -0.9226(35)
H11A* H 0.4781(46) -0.2531(39) -0.8663(32)
H13A* H -0.1270(45) 0.0291(42) -0.8585(33)
H14A* H -0.2588(43) -0.0659(39) -0.8639(31)
H15A* H -0.2708(44) -0.0439(39) -0.7356(33)
H16A* H -0.0490(43) -0.4640(42) -0.7102(31)
H17A* H -0.2057(43) -0.3766(40) -0.7688(33)
H18A* H -0.2232(45) -0.3583(39) -0.6442(35)
H1A* H -0.4876(36) -0.3789(34) -0.0876(28)
C5A* C -0.62700(42) -0.35600(36) -0.20498(31)
H3A* H -0.7227(37) -0.2946(33) -0.3538(27)
H2A* H -0.7196(36) -0.3995(32) -0.1486(26)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.82
H 0.23
Br 1.21
Li 1.29
O 0.68
|
1100345.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/03/1100345.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_1100345
loop_
_publ_author_name
'Bosold, Ferdinand'
'Zulauf, Peter'
'Marsch, Michael'
'Harms, Klaus'
'Lohrenz, John'
'Boche, Gernot'
_publ_section_title
;
[3-Bromo-2-lithio-1-phenylsulfonylbenzofuran Diisopropyl Ether]~2~ and
3-Fluoro-2-lithio-1-phenyl-sulfonylbenzene ·
Pentamethyldiethylenetriamine: Crystal Structures of Compounds with
Lithium and Halogen on Neighboring Carbon Atoms
;
_journal_coden_ASTM ACIEAY
_journal_issue 11
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 1455
_journal_page_last 1457
_journal_paper_doi 10.1002/anie.199114551
_journal_volume 30
_journal_year 1991
_chemical_formula_sum 'C21 H31 F Li N3 O2 S'
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_H-M 'P 21/n'
_cell_angle_alpha 90
_cell_angle_beta 101.34(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.894(3)
_cell_length_b 19.972(2)
_cell_length_c 13.046(4)
_cod_original_formula_sum 'C21 H31 F1 Li1 N3 O2 S1'
_cod_database_code 1100345
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1100346.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 21:36:12 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177567 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100346.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_1100346
loop_
_publ_author_name
'Scheuplein, Stefan W.'
'Harms, Klaus'
'Br\"uckner, Reinhard'
'Suffert, Jean'
_publ_section_title
;
Regiocontrol in Pd(0)-Mediated Couplings of a Bis(enol triflate)
with Alkynes -- Stereoselective Syntheses of Monocyclic Dienediynes
Related to the Neocarzinostatin Chromophore
;
_journal_coden_ASTM CHBEAM
_journal_issue 1
_journal_name_full 'Chemische Berichte'
_journal_page_first 271
_journal_page_last 278
_journal_paper_doi 10.1002/cber.19921250143
_journal_volume 125
_journal_year 1992
_chemical_formula_sum 'C8 H6 F6 O6 S2'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 97.53(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.612(2)
_cell_length_b 14.335(2)
_cell_length_c 9.814(2)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1100346
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.2623(1) -0.0967(1) -0.2499(1)
S2 S 0.6663(1) -0.2315(1) -0.1005(1)
F1 F 0.3505(3) -0.0339(2) -0.4707(3)
F2 F 0.1661(4) -0.1163(3) -0.5049(4)
F3 F 0.3629(4) -0.1816(2) -0.4475(3)
F4 F 0.8396(3) -0.3566(2) 0.0062(3)
F5 F 0.8795(3) -0.3097(2) -0.1905(3)
F6 F 0.9343(3) -0.2234(2) -0.0138(3)
O1 O 0.4163(3) -0.0883(2) -0.1810(3)
O2 O 0.2125(3) -0.1832(2) -0.2110(3)
O3 O 0.1890(3) -0.0135(2) -0.2362(4)
O4 O 0.6829(3) -0.1620(2) -0.2203(3)
O5 O 0.6480(3) -0.1843(2) 0.0209(3)
O6 O 0.5759(3) -0.3027(2) -0.1571(3)
C1 C 0.7239(4) -0.0682(3) -0.1892(4)
C2 C 0.8522(5) -0.0377(3) -0.1824(5)
C3 C 0.8603(5) 0.0647(3) -0.1532(6)
C4 C 0.7065(5) 0.0943(3) -0.1591(5)
C5 C 0.6218(4) 0.0041(2) -0.1743(4)
C6 C 0.4854(5) 0.0005(3) -0.1728(4)
C7 C 0.2871(6) -0.1080(3) -0.4301(5)
C8 C 0.8423(5) -0.2840(3) -0.0734(5)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
F 0.64
O 0.68
S 1.02
|
1100347.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-26 14:18:03 +0200 (Fri, 26 Feb 2016) $
#$Revision: 177006 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100347.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_1100347
loop_
_publ_author_name
'D\"otz, Karl Heinz'
'Sch\"afer, Thomas'
'Kroll, Friedrich'
'Harms, Klaus'
_publ_section_title
;
Alkyne(carbene) Complexes: Stabilization of an Intermediate of
Carbene Annelation
;
_journal_coden_ASTM ACIEAY
_journal_issue 9
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 1236
_journal_page_last 1238
_journal_paper_doi 10.1002/anie.199212361
_journal_volume 31
_journal_year 1992
_chemical_formula_sum 'C20 H12 O5 W'
_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 95.31(1)
_cell_angle_beta 93.44(1)
_cell_angle_gamma 108.19(1)
_cell_formula_units_Z 2
_cell_length_a 9.097(1)
_cell_length_b 9.616(1)
_cell_length_c 10.958(1)
_cod_original_formula_sum 'C20 H12 O5 W1'
_cod_database_code 1100347
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
W1 W 0.13270(2) 0.28308(3) 0.24864(2)
O1 O 0.14390(38) 0.35004(39) 0.54441(34)
O2 O 0.00913(42) 0.55452(50) 0.22282(40)
O3 O -0.20019(41) 0.07262(50) 0.28142(50)
O4 O 0.02269(52) 0.18714(63) -0.03634(45)
O5 O 0.22358(41) -0.00340(45) 0.28301(38)
C1 C 0.62584(50) 0.41186(61) 0.08375(45)
H1 H 0.66647(50) 0.50527(61) 0.13404(45)
C2 C 0.71504(57) 0.36306(78) 0.00187(54)
H2 H 0.82133(57) 0.42187(78) -0.00162(54)
C3 C 0.65574(66) 0.23526(76) -0.07369(51)
H3 H 0.71917(66) 0.20272(76) -0.12948(51)
C4 C 0.50542(66) 0.15032(65) -0.06962(49)
H4 H 0.46350(66) 0.05824(65) -0.12162(49)
C5 C 0.41215(54) 0.19270(59) 0.01131(46)
H5 H 0.30548(54) 0.13373(59) 0.01269(46)
C6 C 0.47176(50) 0.32233(58) 0.08847(42)
C7 C 0.38501(46) 0.38083(55) 0.17719(45)
C8 C 0.37787(45) 0.46871(55) 0.26299(46)
C9 C 0.40002(45) 0.57855(52) 0.36527(43)
C10 C 0.30630(45) 0.53624(52) 0.46063(43)
C11 C 0.32758(51) 0.63475(58) 0.56483(47)
H6 H 0.26650(51) 0.60656(58) 0.63249(47)
C12 C 0.43530(54) 0.77269(62) 0.57314(51)
H7 H 0.44940(54) 0.84196(62) 0.64544(51)
C13 C 0.52513(52) 0.81333(61) 0.47581(54)
H8 H 0.59951(52) 0.91043(61) 0.48156(54)
C14 C 0.50934(48) 0.71702(58) 0.37266(47)
H9 H 0.57361(48) 0.74452(58) 0.30666(47)
C15 C 0.19431(48) 0.38687(54) 0.43828(48)
C16 C 0.03912(68) 0.20582(64) 0.55497(59)
H10 H 0.01573(68) 0.20129(64) 0.63923(59)
H11 H -0.05528(68) 0.18721(64) 0.50271(59)
H12 H 0.08729(68) 0.13277(64) 0.53158(59)
C17 C 0.05397(52) 0.45571(71) 0.23028(47)
C18 C -0.07701(61) 0.15486(65) 0.27425(58)
C19 C 0.06621(57) 0.22141(72) 0.06534(65)
C20 C 0.19630(52) 0.10569(69) 0.27075(48)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
W 1.37
|
1100348.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 15:31:35 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176972 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100348.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_1100348
loop_
_publ_author_name
'Boche, Gernot'
'Langlotz, Ira'
'Marsch, Michael'
'Harms, Klaus'
'Nudelman, Norma E. S.'
_publ_section_title
;
[Lithium Piperidide-Piperidine]~4~: Crystal Structure of an Oligomeric
1:1 Lithium Amide-Amine Mixed Complex, an Intermediate in the N-Lithiation
of Amines
;
_journal_coden_ASTM ACIEAY
_journal_issue 9
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 1205
_journal_page_last 1207
_journal_paper_doi 10.1002/anie.199212051
_journal_volume 31
_journal_year 1992
_chemical_formula_sum 'C40 H84 Li4 N8'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P 2c -2n'
_symmetry_space_group_name_H-M 'P n a 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 22.077(1)
_cell_length_b 12.230(1)
_cell_length_c 16.528(1)
_cod_database_code 1100348
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+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
N1 N 0.13668(23) 0.74996(34) 0.01846(44)
C1 C 0.10888(25) 0.85240(48) 0.00040(47)
H1 H 0.13604(25) 0.89696(48) -0.03074(47)
H2 H 0.10172(25) 0.88917(48) 0.05082(47)
C2 C 0.04886(25) 0.84449(48) -0.04546(45)
H3 H 0.03348(25) 0.91621(48) -0.05708(45)
H4 H 0.01971(25) 0.80713(48) -0.01240(45)
C3 C 0.05835(29) 0.78217(54) -0.12277(47)
H5 H 0.08340(29) 0.82409(54) -0.15871(47)
H6 H 0.01996(29) 0.77052(54) -0.14867(47)
C4 C 0.08870(26) 0.67433(54) -0.10701(48)
H7 H 0.09848(26) 0.63842(54) -0.15698(48)
H8 H 0.06131(26) 0.62837(54) -0.07737(48)
C5 C 0.14497(26) 0.69347(48) -0.05635(47)
H9 H 0.16252(26) 0.62365(48) -0.04391(47)
H10 H 0.17351(26) 0.73294(48) -0.08901(47)
N2 N 0.05181(18) 0.62332(33) 0.19377(30)
C6 C 0.04715(26) 0.52132(40) 0.23947(49)
H11 H 0.01213(26) 0.52614(40) 0.27372(49)
H12 H 0.08208(26) 0.51388(40) 0.27363(49)
C7 C 0.03998(26) 0.41968(45) 0.18790(47)
H13 H 0.03671(26) 0.35533(45) 0.22088(47)
H14 H 0.07518(26) 0.41260(45) 0.15420(47)
C8 C -0.01574(26) 0.43015(47) 0.13295(49)
H15 H -0.05118(26) 0.43243(47) 0.16657(49)
H16 H -0.01942(26) 0.36930(47) 0.09660(49)
C9 C -0.01185(28) 0.53565(48) 0.08734(47)
H17 H -0.04740(28) 0.54628(48) 0.05483(47)
H18 H 0.02253(28) 0.53152(48) 0.05191(47)
C10 C -0.00222(24) 0.63233(43) 0.14285(41)
H19 H 0.00013(24) 0.69910(43) 0.11247(41)
H20 H -0.03691(24) 0.63671(43) 0.17771(41)
N3 N 0.19889(19) 0.63607(34) 0.17481
C11 C 0.20709(25) 0.53314(43) 0.13121(46)
H21 H 0.24030(25) 0.54146(43) 0.09421(46)
H22 H 0.17128(25) 0.51986(43) 0.09977(46)
C12 C 0.21889(24) 0.43253(44) 0.18247(47)
H23 H 0.22531(24) 0.36923(44) 0.14921(47)
H24 H 0.18448(24) 0.41898(44) 0.21654(47)
C13 C 0.27467(26) 0.45245(46) 0.23399(48)
H25 H 0.30973(26) 0.45688(46) 0.19978(48)
H26 H 0.28036(26) 0.39230(46) 0.27052(48)
C14 C 0.26954(23) 0.55804(46) 0.28061(42)
H27 H 0.30677(23) 0.57322(46) 0.30842(42)
H28 H 0.23792(23) 0.55082(46) 0.32013(42)
C15 C 0.25402(23) 0.65189(44) 0.22252(41)
H29 H 0.24980(23) 0.71828(44) 0.25300(41)
H30 H 0.28743(23) 0.66132(44) 0.18600(41)
N4 N 0.23148(20) 0.91278(39) 0.15637(42)
C16 C 0.29494(25) 0.93668(45) 0.17738(48)
H31 H 0.31497(25) 0.96323(45) 0.12972(48)
H32 H 0.31459(25) 0.87056(45) 0.19446(48)
C17 C 0.30231(31) 1.02468(56) 0.23974(59)
H33 H 0.34393(31) 1.03936(56) 0.25260(59)
H34 H 0.28334(31) 0.99562(56) 0.28737(59)
C18 C 0.26933(30) 1.12509(52) 0.22174(52)
H35 H 0.28962(30) 1.15770(52) 0.17639(52)
H36 H 0.27105(30) 1.17537(52) 0.26629(52)
C19 C 0.2038(3) 1.10100(51) 0.20105(53)
H37 H 0.18464(30) 1.16682(51) 0.18242(53)
H38 H 0.18256(30) 1.07619(51) 0.24829(53)
C20 C 0.20046(32) 1.01085(53) 0.13828(55)
H39 H 0.15876(32) 0.99429(53) 0.12727(55)
H40 H 0.21830(32) 1.03863(53) 0.08946(55)
N5 N 0.10716(22) 0.74012(35) 0.35299(42)
C21 C 0.09730(24) 0.68102(46) 0.42841(45)
H41 H 0.07946(24) 0.61167(46) 0.41527(45)
H42 H 0.06869(24) 0.72150(46) 0.46029(45)
C22 C 0.15385(25) 0.66426(48) 0.47996(44)
H43 H 0.18224(25) 0.62173(48) 0.44922(44)
H44 H 0.14466(25) 0.62541(48) 0.52892(44)
C23 C 0.18254(29) 0.77268(50) 0.50007(50)
H45 H 0.21979(29) 0.76314(50) 0.5292(5)
H46 H 0.15506(29) 0.81278(50) 0.53393(50)
C24 C 0.19242(27) 0.83753(49) 0.42223(48)
H47 H 0.22274(27) 0.80122(49) 0.39043(48)
H48 H 0.20686(27) 0.90946(49) 0.43523(48)
C25 C 0.13494(25) 0.84485(48) 0.37318(49)
H49 H 0.10587(25) 0.88536(48) 0.40427(49)
H50 H 0.14221(25) 0.88431(48) 0.32392(49)
N6 N -0.04195(22) 0.72127(38) 0.36430(46)
C26 C -0.09742(27) 0.66198(54) 0.35523(52)
H51 H -0.08973(27) 0.59495(54) 0.32680(52)
H52 H -0.12315(27) 0.70666(54) 0.32207(52)
C27 C -0.13279(27) 0.64446(51) 0.43429(50)
H53 H -0.10809(27) 0.59762(51) 0.46721(50)
H54 H -0.17083(27) 0.60873(51) 0.42467(50)
C28 C -0.14180(33) 0.74935(51) 0.47990(59)
H55 H -0.15982(33) 0.73715(51) 0.53198(59)
H56 H -0.16934(33) 0.79278(51) 0.44847(59)
C29 C -0.08608(28) 0.81182(56) 0.48618(47)
H57 H -0.06022(28) 0.77198(56) 0.52240(47)
H58 H -0.09416(28) 0.88192(56) 0.50995(47)
C30 C -0.05184(27) 0.82333(48) 0.40794(49)
H59 H -0.07506(27) 0.87196(48) 0.37451(49)
H60 H -0.01304(27) 0.85642(48) 0.41736(49)
N7 N 0.00745(21) 0.89373(38) 0.21370(38)
C31 C 0.02875(28) 0.99865(43) 0.24750(51)
H61 H 0.06905(28) 0.98966(43) 0.26828(51)
H62 H 0.00254(28) 1.01639(43) 0.29195(51)
C32 C 0.02552(28) 1.09197(46) 0.18791(51)
H63 H 0.05372(28) 1.07642(46) 0.14522(51)
H64 H 0.03781(28) 1.15875(46) 0.21365(51)
C33 C -0.03763(27) 1.10545(47) 0.15224(49)
H65 H -0.03679(27) 1.15784(47) 0.10900(49)
H66 H -0.06486(27) 1.13160(47) 0.19318(49)
C34 C -0.05966(27) 0.99790(47) 0.12047(48)
H67 H -0.03666(27) 0.97918(47) 0.07316(48)
H68 H -0.10139(27) 1.00394(47) 0.10475(48)
C35 C -0.05411(25) 0.90827(43) 0.18089(50)
H69 H -0.08145(25) 0.92209(43) 0.22489(50)
H70 H -0.06584(25) 0.84044(43) 0.15621(50)
Li1 Li 0.21359(49) 0.76148(70) 0.08645(79)
Li2 Li 0.02927(44) 0.74756(72) 0.28237(80)
Li3 Li 0.11867(40) 0.66130(79) 0.11378(63)
Li4 Li 0.13040(37) 0.65946(80) 0.25732(61)
H71 H 0.0326(20) 0.878(4) 0.1723(33)
H72 H -0.0339(20) 0.6583(37) 0.4105(29)
H73 H 0.2015(21) 0.9047(39) 0.2094(30)
N8 N 0.29171(24) 0.75226(36) 0.01023(48)
H74 H 0.32463(24) 0.75626(36) 0.04220(48)
H75? H 0.26814(24) 0.71643(36) -0.02542(48)
C36 C 0.31538(48) 0.66201(82) -0.02882(78)
H76 H 0.28624(48) 0.63846(82) -0.06826(78)
H77 H 0.31887(48) 0.60465(82) 0.01055(78)
C37? C 0.34404(57) 0.68600(98) 0.01513(84)
H78? H 0.33171(57) 0.61491(98) 0.03345(84)
H79? H 0.37227(57) 0.71550(98) 0.05354(84)
C38 C 0.37665(26) 0.67236(50) -0.07009(48)
H80? H 0.35537(26) 0.61769(50) -0.10057(48)
H81? H 0.41739(26) 0.64677(50) -0.06279(48)
H82 H 0.38312(26) 0.61017(50) -0.10446(48)
H83 H 0.40844(26) 0.67387(50) -0.03048(48)
C39 C 0.37932(36) 0.77486(52) -0.11764(59)
H84? H 0.38763(36) 0.75424(52) -0.17257(59)
H85? H 0.41315(36) 0.81740(52) -0.09918(59)
H86 H 0.36013(36) 0.75954(52) -0.16851(59)
H87 H 0.42111(36) 0.79031(52) -0.12890(59)
C40 C 0.35211(56) 0.87362(88) -0.08347(80)
H88 H 0.34239(56) 0.92137(88) -0.1277(8)
H89 H 0.38146(56) 0.91021(88) -0.05025(80)
C41? C 0.33139(60) 0.8378(12) -0.11926(95)
H90? H 0.30363(60) 0.8095(12) -0.15873(95)
H91? H 0.34414(60) 0.9085(12) -0.13802(95)
C42 C 0.29501(27) 0.85171(44) -0.03861(44)
H92? H 0.31388(27) 0.90846(44) -0.00739(44)
H93? H 0.25441(27) 0.87436(44) -0.05091(44)
H94 H 0.29009(27) 0.91221(44) -0.00219(44)
H95 H 0.26089(27) 0.85182(44) -0.07462(44)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 0.99
N 0.83
|
1100349.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 22:09:36 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177572 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100349.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_1100349
loop_
_publ_author_name
'Boche, Gernot'
'Opel, Achim'
'Marsch, Michael'
'Harms, Klaus'
'Hallera, Friederike'
'Lohrenz, John C. W.'
'Th\"ummler, Christina'
'Koch, Wolfram'
_publ_section_title
;
\a-Oxygen-Substituted Organolithium Compounds and Their Carbenoid Nature:
Calculations of the Configurational Stability and of LiCH~2~OH Model
Structures, Crystal Structure of
Diphenyl(trimethylsilyloxy)methyllithium · 3 THF, and the
Stereochemistry of the (Reverse) Brook Rearrangement
;
_journal_coden_ASTM CHBEAM
_journal_issue 10
_journal_name_full 'Chemische Berichte'
_journal_page_first 2265
_journal_page_last 2273
_journal_paper_doi 10.1002/cber.19921251015
_journal_volume 125
_journal_year 1992
_chemical_formula_sum 'C28 H44 Li O4 Si'
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 109.60(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.300(3)
_cell_length_b 10.130(2)
_cell_length_c 19.369(4)
_cod_original_sg_symbol_H-M 'C c'
_cod_original_formula_sum 'C28 H44 Li1 O4 Si1'
_cod_database_code 1100349
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1 Si 0.11261 0.02951(21) 0.35014
O1 O 0.21333(32) -0.03770(43) 0.39778(24)
O2 O 0.43238(39) -0.09239(51) 0.50624(31)
O3 O 0.39670(39) 0.07913(47) 0.36656(29)
O4 O 0.35347(41) 0.18770(48) 0.49976(28)
C1 C 0.21271(54) -0.1815(7) 0.41334(41)
C2 C 0.20698(53) -0.20842(75) 0.48180(38)
C3 C 0.21109(66) -0.33954(89) 0.51143(46)
H1 H 0.21605(66) -0.41289(89) 0.48158(46)
C4 C 0.20666(71) -0.3628(10) 0.57748(51)
H2 H 0.21243(71) -0.4524(10) 0.59451(51)
C5 C 0.19456(70) -0.2648(13) 0.62293(53)
H3 H 0.18886(70) -0.2835(13) 0.66981(53)
C6 C 0.19277(56) -0.1379(10) 0.59613(45)
H4 H 0.18564(56) -0.0654(10) 0.62575(45)
C7 C 0.19857(54) -0.11061(85) 0.52961(40)
H5 H 0.19781(54) -0.02004(85) 0.51483(40)
C8 C 0.23466(56) -0.25894(72) 0.35908(43)
C9 C 0.26846(57) -0.20505(75) 0.30722(46)
H6 H 0.27800(57) -0.11131(75) 0.30818(46)
C10 C 0.28911(63) -0.27737(90) 0.25537(42)
H7 H 0.30893(63) -0.23271(90) 0.21947(42)
C11 C 0.28044(61) -0.41507(85) 0.25363(45)
H8 H 0.29670(61) -0.46792(85) 0.21862(45)
C12 C 0.24894(59) -0.46869(79) 0.30397(51)
H9 H 0.24263(59) -0.56302(79) 0.30316(51)
C13 C 0.22551(61) -0.40180(73) 0.35491(45)
H10 H 0.20227(61) -0.44855(73) 0.38825(45)
C14 C 0.13422(66) 0.21198(71) 0.35700(61)
H11 H 0.07809(66) 0.25775(71) 0.33034(61)
H12 H 0.18167(66) 0.23340(71) 0.33665(61)
H13 H 0.15396(66) 0.23823(71) 0.40753(61)
C15 C 0.01843(51) -0.01186(77) 0.38599(45)
H14 H 0.03611(51) 0.01203(77) 0.43680(45)
H15 H 0.00606(51) -0.10491(77) 0.38077(45)
H16 H -0.03636(51) 0.03604(77) 0.35856(45)
C16 C 0.07489(56) -0.01767(90) 0.25618(42)
H17 H 0.01635(56) 0.02342(90) 0.23082(42)
H18 H 0.06811(56) -0.11186(90) 0.25233(42)
H19 H 0.11997(56) 0.01021(90) 0.23469(42)
C17 C 0.4834(10) -0.0612(10) 0.57802(62)
H20 H 0.525(1) 0.010(1) 0.57843(62)
H21 H 0.4437(10) -0.0358(10) 0.60494(62)
C18 C 0.5391(12) -0.1834(15) 0.61136(76)
H22 H 0.5084(12) -0.2305(15) 0.63970(76)
H23 H 0.6005(12) -0.1597(15) 0.64216(76)
C19 C 0.54304(91) -0.2550(14) 0.55660(76)
H24 H 0.59215(91) -0.2259(14) 0.53980(76)
H25 H 0.55198(91) -0.3464(14) 0.57016(76)
C20 C 0.44715(71) -0.23129(94) 0.49756(69)
H26 H 0.39994(71) -0.28427(94) 0.50637(69)
H27 H 0.44922(71) -0.24997(94) 0.44954(69)
C21 C 0.35511(59) 0.15674(82) 0.30262(44)
H28 H 0.29369(59) 0.12497(82) 0.27677(44)
H29 H 0.35200(59) 0.24739(82) 0.31606(44)
C22 C 0.41266(77) 0.1437(12) 0.25547(61)
H30 H 0.44560(77) 0.2246(12) 0.25618(61)
H31 H 0.37491(77) 0.1235(12) 0.20602(61)
C23 C 0.47610(71) 0.0403(12) 0.28541(57)
H32 H 0.45453(71) -0.0395(12) 0.25829(57)
H33 H 0.53608(71) 0.0627(12) 0.28322(57)
C24 C 0.48111(64) 0.0215(12) 0.36194(50)
H34 H 0.53389(64) 0.0674(12) 0.39432(50)
H35 H 0.48531(64) -0.0705(12) 0.37458(50)
C25 C 0.32859(79) 0.2128(11) 0.56264(54)
H36 H 0.26834(79) 0.2529(11) 0.54908(54)
H37 H 0.32865(79) 0.1326(11) 0.58907(54)
C26 C 0.4001(11) 0.3043(12) 0.60733(67)
H38 H 0.4510(11) 0.2558(12) 0.64033(67)
H39 H 0.3744(11) 0.3618(12) 0.63488(67)
C27 C 0.43067(73) 0.37993(96) 0.55688(53)
H40 H 0.39542(73) 0.45997(96) 0.54356(53)
H41 H 0.49535(73) 0.40098(96) 0.57829(53)
C28 C 0.4143(7) 0.29188(85) 0.49054(52)
H42 H 0.47178(70) 0.25567(85) 0.48937(52)
H43 H 0.38497(70) 0.34065(85) 0.44631(52)
Li1 Li 0.34357(98) 0.0233(12) 0.44123(62)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 0.92
O 0.68
Si 1.20
|
1100350.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 12:45:29 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176955 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100350.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_1100350
loop_
_publ_author_name
'Buth, Silke'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Synthese und Kristallstruktur des Nitrido-Oxalato-Osmats
PPh~4~{Na(15-Krone-5)[OsNCl~3~(C~2~O~4~)]}
;
_journal_coden_ASTM ZAACAB
_journal_issue 8
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1409
_journal_page_last 1413
_journal_paper_doi 10.1002/zaac.19936190815
_journal_volume 619
_journal_year 1993
_chemical_formula_sum 'C36 H40 Cl3 N Na O9 Os P'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 99.39(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 19.314(3)
_cell_length_b 11.787(3)
_cell_length_c 17.641(4)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C36 H40 Cl3 N1 Na1 O9 Os1 P1'
_cod_database_code 1100350
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Os1 Os 0.2542(1) 1.0106(1) 0.7995(1)
Cl1 Cl 0.3103(1) 0.8355(2) 0.7857(1)
Cl2 Cl 0.3608(1) 1.0929(2) 0.8526(1)
Cl3 Cl 0.1958(1) 1.1676(2) 0.8428(1)
N1 N 0.2483(3) 1.0518(5) 0.7103(3)
O1 O 0.1607(2) 0.9251(4) 0.7814(3)
O2 O 0.2457(2) 0.9419(4) 0.9130(3)
O3 O 0.0834(3) 0.8295(5) 0.8359(3)
O4 O 0.1698(3) 0.8545(5) 0.9752(3)
C1 C 0.1393(3) 0.8796(7) 0.8397(4)
C2 C 0.1884(3) 0.8912(6) 0.9173(4)
P1 P 0.4087(1) 0.3330(2) 1.0569(1)
C3 C 0.3566(3) 0.2302(5) 1.0984(3)
C4 C 0.3426(3) 0.2431(6) 1.1730(4)
C5 C 0.3014(3) 0.1661(6) 1.2030(4)
C6 C 0.2747(3) 0.0741(6) 1.1596(4)
C7 C 0.2879(3) 0.0591(6) 1.0858(4)
C8 C 0.3282(3) 0.1364(6) 1.0544(4)
C9 C 0.4611(3) 0.4112(5) 1.1330(3)
C10 C 0.4294(3) 0.4855(5) 1.1783(3)
C11 C 0.4688(3) 0.5394(6) 1.2400(3)
C12 C 0.5407(3) 0.5171(6) 1.2580(3)
C13 C 0.5725(3) 0.4436(6) 1.2142(4)
C14 C 0.5336(3) 0.3910(6) 1.1522(4)
C15 C 0.3537(3) 0.4296(6) 0.9945(4)
C16 C 0.3625(4) 0.5461(6) 0.9999(4)
C17 C 0.3199(4) 0.6172(7) 0.9496(5)
C18 C 0.2680(4) 0.5708(6) 0.8947(5)
C19 C 0.2602(4) 0.4550(6) 0.8886(4)
C20 C 0.3020(3) 0.3839(6) 0.9388(4)
C21 C 0.4658(3) 0.2573(5) 1.0032(3)
C22 C 0.4731(3) 0.2923(5) 0.9291(3)
C23 C 0.5212(3) 0.2364(6) 0.8920(4)
C24 C 0.5638(4) 0.1521(6) 0.9285(4)
C25 C 0.5562(3) 0.1186(6) 1.0017(4)
C26 C 0.5067(3) 0.1695(6) 1.0385(4)
Na1 Na 0.0603(1) 0.7509(3) 0.9543(2)
O5 O -0.0140(4) 0.6110(8) 0.8780(5)
O6 O 0.1161(3) 0.5612(5) 0.9597(3)
O7 O 0.1001(3) 0.6828(6) 1.0853(3)
O8 O 0.0079(4) 0.8538(6) 1.0505(4)
O9 O -0.0663(4) 0.8205(11) 0.9107(6)
C27 C 0.0320(5) 0.5346(11) 0.8467(6)
C28 C 0.0751(5) 0.4784(8) 0.9157(6)
C29 C 0.1509(4) 0.5304(8) 1.0346(4)
C30 C 0.1654(4) 0.6343(9) 1.0821(5)
C31 C 0.1046(5) 0.7792(8) 1.1359(5)
C32 C 0.0330(6) 0.8295(10) 1.1271(6)
C33 C -0.0584(8) 0.9039(20) 1.0489(12)
C34? C -0.0658(7) 0.8594(24) 1.0247(14)
C35 C -0.0928(14) 0.8533(29) 0.9765(12)
C36? C -0.0846(17) 0.9157(18) 0.9496(12)
C37 C -0.0958(8) 0.7353(12) 0.8621(9)
C38 C -0.0620(6) 0.6610(15) 0.8198(6)
H1 H 0.36300 0.30560 1.20380
H2 H 0.29040 0.17710 1.25370
H3 H 0.24730 0.01890 1.18160
H4 H 0.26840 -0.00490 1.05600
H5 H 0.33750 0.12730 1.00290
H6 H 0.37980 0.49830 1.16610
H7 H 0.44700 0.59220 1.27010
H8 H 0.56810 0.55360 1.30150
H9 H 0.62190 0.42860 1.22720
H10 H 0.55570 0.34050 1.12070
H11 H 0.39820 0.57710 1.03850
H12 H 0.32650 0.69780 0.95260
H13 H 0.23750 0.62010 0.86110
H14 H 0.22520 0.42440 0.84890
H15 H 0.29530 0.30320 0.93550
H16 H 0.44480 0.35280 0.90430
H17 H 0.52540 0.25730 0.84030
H18 H 0.59840 0.11680 0.90280
H19 H 0.58560 0.05960 1.02690
H20 H 0.50050 0.14480 1.08880
H21 H 0.06310 0.57490 0.81890
H22 H 0.00570 0.48030 0.81310
H23 H 0.04360 0.44580 0.94640
H24 H 0.10510 0.41970 0.90150
H25 H 0.19370 0.49060 1.03110
H26 H 0.12140 0.48150 1.05890
H27 H 0.18990 0.61770 1.13270
H28 H 0.19340 0.68530 1.05720
H29 H 0.13590 0.83490 1.12050
H30 H 0.12160 0.75740 1.18800
H31 H 0.00300 0.77510 1.14600
H32 H 0.03300 0.89760 1.15690
H33 H -0.05760 0.98520 1.04670
H34 H -0.07820 0.87960 1.09260
H35? H -0.08650 0.89660 1.06390
H36? H -0.08300 0.78290 1.02110
H37 H -0.11290 0.78380 0.99130
H38 H -0.13170 0.90260 0.95880
H39? H -0.13470 0.92300 0.93840
H40? H -0.06210 0.98710 0.94370
H41 H -0.12460 0.77750 0.82240
H42 H -0.12710 0.69200 0.88790
H43 H -0.09250 0.60370 0.79420
H44 H -0.03860 0.69820 0.78270
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
Na 1.51
O 0.68
Os 1.34
P 1.05
|
1100351.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 12:38:24 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178079 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100351.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_1100351
loop_
_publ_author_name
'D\"otz, Karl Heinz'
'Kroll, Friedrich'
'Harms, Klaus'
_publ_section_title
;
Reaktionen von Komplexliganden LVII. Amidinocarben-Chelatkomplexe
des Chroms und Molybd\"ans: Synthese, Struktur und Cycloadditionen
mit Alkinen
;
_journal_coden_ASTM JORCAI
_journal_issue 1-2
_journal_name_full 'Journal of Organometallic Chemistry'
_journal_page_first 169
_journal_page_last 176
_journal_paper_doi 10.1016/0022-328x(93)86069-t
_journal_volume 459
_journal_year 1993
_chemical_formula_sum 'C15 H14 Mo N2 O4'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 107.67(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.456(1)
_cell_length_b 17.175(1)
_cell_length_c 12.340(2)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C15 H14 Mo1 N2 O4'
_cod_database_code 1100351
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo1 Mo 0.02818(4) 0.19656(2) 0.06382(3)
O1 O 0.31699(39) 0.07874(18) 0.06888(30)
O2 O -0.15050(44) 0.13098(19) -0.18344(27)
O3 O 0.14104(34) 0.32850(15) -0.06963(24)
O4 O 0.26125(34) 0.29370(17) 0.26974(24)
N1 N -0.27747(33) 0.21791(15) 0.13481(25)
N2 N -0.08712(36) 0.11967(15) 0.16152(26)
C1 C -0.18990(38) 0.25539(17) 0.07424(27)
C2 C -0.26340(37) 0.32776(17) 0.01851(26)
C3 C -0.42235(41) 0.33101(20) -0.05733(31)
H1 H -0.4848(35) 0.2887(15) -0.0703(27)
C4 C -0.48275(46) 0.39811(24) -0.11547(32)
H2 H -0.5814(35) 0.3951(16) -0.1594(26)
C5 C -0.39069(47) 0.46460(21) -0.10083(30)
C6 C -0.23299(48) 0.46265(20) -0.02305(33)
H3 H -0.1713(36) 0.5079(17) -0.0107(25)
C7 C -0.16944(42) 0.39545(19) 0.03364(31)
H4 H -0.0666(35) 0.3927(16) 0.0820(25)
C8 C -0.45882(75) 0.53861(29) -0.16409(47)
H5 H -0.3913(54) 0.5807(24) -0.1452(40)
H6 H -0.4576(60) 0.5343(25) -0.2311(38)
H7 H -0.5504(52) 0.5559(26) -0.1516(39)
C9 C -0.21647(51) 0.14623(22) 0.17955(34)
H8 H -0.2731(35) 0.1191(15) 0.2199(25)
C10 C -0.42408(53) 0.24842(28) 0.16359(43)
H9 H -0.4272(50) 0.3045(24) 0.1631(37)
H10 H -0.5109(53) 0.2413(26) 0.1082(37)
H11 H -0.4371(53) 0.2258(24) 0.2263(37)
C11 C -0.02591(64) 0.04356(27) 0.21133(46)
H12 H 0.0875(52) 0.0463(25) 0.2527(38)
H13 H -0.0968(51) 0.0124(24) 0.2427(37)
H14 H -0.0326(57) 0.0091(24) 0.1459(38)
C12 C 0.21436(51) 0.12237(22) 0.06716(35)
C13 C -0.09226(49) 0.15184(23) -0.09250(37)
C14 C 0.10084(43) 0.27844(21) -0.02131(32)
C15 C 0.17569(44) 0.25552(21) 0.20162(33)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mo 1.47
N 0.68
O 0.68
|
1100352.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 10:09:49 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176933 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100352.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_1100352
loop_
_publ_author_name
'Reetz, Manfred T.'
'Kayser, Frank'
'Harms, Klaus'
_publ_section_title
;
Cycloaddition reactions of \l-amino \a,\b-didehydro amino acid esters:
a test case for the principle of 1,3-allylic strain
;
_journal_coden_ASTM TELEAY
_journal_issue 24
_journal_name_full 'Tetrahedron Letters'
_journal_page_first 3453
_journal_page_last 3456
_journal_paper_doi 10.1016/s0040-4039(00)92661-3
_journal_volume 33
_journal_year 1992
_chemical_formula_sum 'C22 H26 N2 O3'
_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 4
_cell_length_a 9.095(1)
_cell_length_b 10.164(1)
_cell_length_c 22.410(2)
_cod_database_code 1100352
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.1992(2) 0.8091(2) -0.1726(1)
N2 N 0.0370(2) 0.7498(2) -0.0080(1)
O1 O 0.1065(2) 0.5262(2) 0.0508(1)
O2 O 0.3027(2) 0.4962(2) -0.0075(1)
O3 O 0.2211(2) 0.8116(2) 0.0526(1)
C1 C -0.0285(3) 0.6776(3) -0.1821(1)
C2 C 0.0810(3) 0.7410(2) -0.1396(1)
C3 C 0.1360(3) 0.6448(2) -0.0947(1)
C4 C 0.1203(2) 0.6497(2) -0.0364(1)
C5 C 0.1878(3) 0.5516(2) 0.0033(1)
C6 C 0.1655(2) 0.4415(2) 0.0968(1)
C7 C 0.20620 0.51970 0.14950
C8 C 0.0939(3) 0.8207(3) 0.0354(1)
C9 C 0.2813(3) 0.9010(3) -0.1351(1)
C10 C 0.3016(3) 0.7208(3) -0.2036(1)
C11 C 0.1948(3) 1.0190(3) -0.1149(1)
C12 C 0.0988(3) 1.0813(3) -0.1526(1)
C13 C 0.0280(3) 1.1947(3) -0.1348(2)
C14 C 0.0509(5) 1.2452(4) -0.0798(3)
C15 C 0.1458(5) 1.1836(4) -0.0421(2)
C16 C 0.2174(4) 1.0713(3) -0.0596(1)
C17 C 0.3760(3) 0.7852(2) -0.2557(1)
C18 C 0.3073(3) 0.8728(3) -0.2921(1)
C19 C 0.3731(3) 0.9240(3) -0.3424(1)
C20 C 0.5141(3) 0.8874(3) -0.3561(1)
C21 C 0.5878(3) 0.8032(3) -0.3201(1)
C22 C 0.5210(3) 0.7515(3) -0.2701(1)
H1 H -0.0367(26) 0.7550(31) -0.0202(11)
H2 H -0.11630 0.65380 -0.16090
H3 H 0.01130 0.60120 -0.20140
H4 H -0.05140 0.74310 -0.21150
H5 H 0.03080 0.80780 -0.11720
H6 H 0.18860 0.57040 -0.11010
H7 H 0.09240 0.37790 0.10790
H8 H 0.25100 0.39700 0.08190
H9 H 0.24790 0.46420 0.17980
H10 H 0.12890 0.57190 0.16660
H11 H 0.28110 0.57650 0.13380
H12 H 0.03140 0.88330 0.05500
H13 H 0.31290 0.85440 -0.10010
H14 H 0.36560 0.93070 -0.15700
H15 H 0.37530 0.69240 -0.17570
H16 H 0.24780 0.64590 -0.21790
H17 H 0.07990 1.04500 -0.19140
H18 H -0.03770 1.23820 -0.16200
H19 H 0.00050 1.32380 -0.06770
H20 H 0.16230 1.21970 -0.00310
H21 H 0.28350 1.02870 -0.03240
H22 H 0.20900 0.89990 -0.28260
H23 H 0.32080 0.98410 -0.36770
H24 H 0.56090 0.92230 -0.39110
H25 H 0.68720 0.77920 -0.32960
H26 H 0.57450 0.69180 -0.24500
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100353.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 14:47:24 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176968 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100353.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_1100353
loop_
_publ_author_name
'Reetz, Manfred T.'
'Kanand, J\"urgen'
'Griebenow, Nils'
'Harms, Klaus'
_publ_section_title
;
Stereoselective Nucleophilic Addition Reactions of Reactive Pseudopeptides
;
_journal_coden_ASTM ACIEAY
_journal_issue 12
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 1626
_journal_page_last 1629
_journal_paper_doi 10.1002/anie.199216261
_journal_volume 31
_journal_year 1992
_chemical_formula_sum 'C20 H38 N2 O5'
_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 4
_cell_length_a 11.137(2)
_cell_length_b 11.260(2)
_cell_length_c 18.646(4)
_cod_database_code 1100353
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N -0.15835(26) 0.64150(25) 0.74195(16)
N2 N -0.03059(27) 0.78521(25) 0.83221(17)
O1 O -0.22718(28) 0.88823(24) 0.69686(18)
O2 O -0.06674(29) 0.86092(26) 0.62958(17)
O3 O -0.04701(20) 0.48121(20) 0.76968(15)
O4 O -0.15242(24) 0.71997(22) 0.92019(15)
O5 O -0.14553(23) 0.91520(19) 0.88861(13)
C1 C -0.17514(48) 0.84314(37) 0.64627(25)
C2 C -0.23723(37) 0.75295(30) 0.59723(20)
H1 H -0.21881(37) 0.77024(30) 0.54803(20)
H2 H -0.32222(37) 0.7620(3) 0.60388(20)
C3 C -0.20639(31) 0.62117(29) 0.6141(2)
H3 H -0.12029(31) 0.61887(29) 0.61209(20)
C4 C -0.24107(30) 0.58469(29) 0.69136(17)
H4 H -0.22787(30) 0.50082(29) 0.69621(17)
C5 C -0.36939(29) 0.60899(30) 0.71455(20)
H5 H -0.42205(29) 0.5725(3) 0.68027(20)
H6 H -0.38266(29) 0.69321(30) 0.71315(20)
C6 C -0.40371(31) 0.55934(30) 0.78772(20)
H7 H -0.34647(31) 0.58948(30) 0.82164(20)
C7 C -0.39894(38) 0.42312(34) 0.78877(24)
H8 H -0.45660(38) 0.39167(34) 0.75554(24)
H9 H -0.42133(38) 0.40137(34) 0.83672(24)
H10 H -0.32099(38) 0.39135(34) 0.77807(24)
C8 C -0.25070(36) 0.53783(33) 0.55218(19)
C9 C -0.37347(35) 0.57070(33) 0.52319(23)
H11 H -0.42867(35) 0.57260(33) 0.56271(23)
H12 H -0.39899(35) 0.51192(33) 0.48915(23)
H13 H -0.37151(35) 0.64717(33) 0.50047(23)
C10 C -0.25464(41) 0.40863(33) 0.57715(22)
H14 H -0.27488(41) 0.36441(33) 0.53482(22)
H15 H -0.31231(41) 0.39223(33) 0.61411(22)
H16 H -0.17608(41) 0.38588(33) 0.59329(22)
C11 C -0.16065(42) 0.54714(47) 0.49034(24)
H17 H -0.18636(42) 0.49738(47) 0.45146(24)
H18 H -0.08947(42) 0.51435(47) 0.51158(24)
H19 H -0.14372(42) 0.62538(47) 0.47255(24)
C12 C -0.52800(35) 0.60060(39) 0.81020(23)
H20 H -0.58500(35) 0.56840(39) 0.77683(23)
H21 H -0.53218(35) 0.68574(39) 0.80925(23)
H22 H -0.54623(35) 0.57270(39) 0.85761(23)
C13 C -0.06784(29) 0.58968(31) 0.77442(20)
C14 C 0.01817(29) 0.66849(28) 0.81697(20)
H23 H 0.03378(29) 0.63049(28) 0.86211(20)
C15 C 0.13501(30) 0.67855(30) 0.77562(24)
H24 H 0.12498(30) 0.72058(30) 0.73123(24)
H25 H 0.16565(30) 0.60044(30) 0.76607(24)
H26 H 0.1905(3) 0.72081(30) 0.80564(24)
C16 C -0.11274(34) 0.79949(32) 0.88385(22)
C17 C -0.25232(37) 0.94877(32) 0.92869(22)
C18 C -0.23093(44) 0.93529(37) 1.00744(22)
H27 H -0.30439(44) 0.96339(37) 1.02835(22)
H28 H -0.16498(44) 0.98179(37) 1.02506(22)
H29 H -0.21906(44) 0.85351(37) 1.02014(22)
C19 C -0.26643(38) 1.07935(31) 0.90902(23)
H30 H -0.33313(38) 1.11277(31) 0.93464(23)
H31 H -0.27948(38) 1.08780(31) 0.85839(23)
H32 H -0.19409(38) 1.12018(31) 0.92230(23)
C20 C -0.35834(36) 0.87647(39) 0.90279(31)
H33 H -0.43347(36) 0.90342(39) 0.92208(31)
H34 H -0.34454(36) 0.79580(39) 0.91726(31)
H35 H -0.36077(36) 0.88082(39) 0.85139(31)
H36 H -0.0043(27) 0.8392(26) 0.8063(17)
H37 H -0.1718(26) 0.7068(25) 0.7523(17)
H38 H 0.0065(25) 0.7968(24) 0.6191(17)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100354.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-26 15:31:27 +0200 (Fri, 26 Feb 2016) $
#$Revision: 177011 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100354.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_1100354
loop_
_publ_author_name
'Boche, Gernot'
'Marsch, Michael'
'M\"uller, Achim'
'Harms, Klaus'
_publ_section_title
;
1-Chloro-2,2-bis(4-chlorophenyl)-1-lithioethene · TMEDA · 2THF:
Structure of a Li--Cl Carbenoid
;
_journal_coden_ASTM ACIEAY
_journal_issue 7
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 1032
_journal_page_last 1033
_journal_paper_doi 10.1002/anie.199310321
_journal_volume 32
_journal_year 1993
_chemical_formula_sum 'C28 H40 Cl3 Li N2 O2'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 106.67(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.734(6)
_cell_length_b 15.160(4)
_cell_length_c 16.540(6)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C28 H40 Cl3 Li1 N2 O2'
_cod_database_code 1100354
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.37052(59) 0.70052(40) 0.34702(40)
C2 C 0.31798(55) 0.70404(39) 0.40678(37)
Cl1 Cl 0.40115(17) 0.58586(11) 0.32176(10)
C3 C 0.28685(57) 0.63154(40) 0.45526(38)
C4 C 0.17750(62) 0.62081(42) 0.4549(4)
H1 H 0.12406(62) 0.66098(42) 0.42166(40)
C5 C 0.14360(62) 0.55572(38) 0.49990(39)
H2 H 0.06788(62) 0.54943(38) 0.49791(39)
C6 C 0.22015(69) 0.49893(43) 0.54727(41)
C7 C 0.32928(65) 0.50659(42) 0.55026(39)
H3 H 0.38178(65) 0.46607(42) 0.58399(39)
C8 C 0.36190(58) 0.57103(38) 0.50502(38)
H4 H 0.43782(58) 0.57548(38) 0.50707(38)
Cl2 Cl 0.17762(19) 0.41593(12) 0.60448(12)
C9 C 0.28267(56) 0.79315(36) 0.42694(36)
C10 C 0.28457(62) 0.81473(39) 0.50988(41)
H5 H 0.31241(62) 0.77186(39) 0.55349(41)
C11 C 0.25125(66) 0.89607(43) 0.53113(45)
H6 H 0.25451(66) 0.90993(43) 0.58843(45)
C12 C 0.21282(67) 0.95830(39) 0.46822(47)
C13 C 0.20714(63) 0.93977(39) 0.38603(44)
H7 H 0.18092(63) 0.98353(39) 0.34301(44)
C14 C 0.24149(57) 0.85839(40) 0.36704(41)
H8 H 0.23736(57) 0.84476(40) 0.30953(41)
Cl3 Cl 0.16777(24) 1.05956(12) 0.49468(15)
O1 O 0.25944(42) 0.78527(29) 0.16294(26)
C15 C 0.19737(74) 0.70568(51) 0.15553(45)
H9 H 0.17017(74) 0.69714(51) 0.20342(45)
H10 H 0.24262(74) 0.65626(51) 0.15125(45)
C16 C 0.10549(77) 0.71306(58) 0.07464(49)
H11 H 0.04086(77) 0.73487(58) 0.08676(49)
H12 H 0.08879(77) 0.65790(58) 0.04525(49)
C17 C 0.14751(75) 0.7814(5) 0.02269(49)
H13 H 0.08906(75) 0.81192(50) -0.01719(49)
H14 H 0.19361(75) 0.75362(50) -0.00668(49)
C18 C 0.21247(73) 0.84147(50) 0.09139(44)
H15 H 0.26906(73) 0.87077(50) 0.07380(44)
H16 H 0.16562(73) 0.88506(50) 0.10510(44)
O2 O -0.06214(82) 0.80569(57) 0.36627(49)
C19 C -0.06207(86) 0.73623(49) 0.31076(61)
H17 H -0.12586(86) 0.70045(49) 0.30563(61)
H18 H 0.00169(86) 0.70041(49) 0.33376(61)
C20 C -0.0628(15) 0.76614(94) 0.24077(99)
H19 H -0.1226(15) 0.73919(94) 0.19905(99)
H20 H 0.0038(15) 0.74746(94) 0.22971(99)
C21 C -0.0702(11) 0.85389(83) 0.22856(65)
H21 H -0.1320(11) 0.86862(83) 0.18158(65)
H22 H -0.0052(11) 0.87756(83) 0.21842(65)
C22 C -0.0870(8) 0.88968(52) 0.31190(59)
H23 H -0.03517(80) 0.93558(52) 0.33509(59)
H24 H -0.16016(80) 0.91089(52) 0.30465(59)
N1 N 0.52853(70) 0.76293(57) 0.19770(48)
N2 N 0.46890(59) 0.91709(49) 0.28244(41)
C23 C 0.5940(14) 0.8429(12) 0.2145(10)
H25 H 0.6011(14) 0.8605(12) 0.1605(10)
H26 H 0.6664(14) 0.8275(12) 0.2484(10)
C24 C 0.5668(12) 0.91996(89) 0.249(1)
H27 H 0.6286(12) 0.93780(89) 0.2947(10)
H28 H 0.5531(12) 0.96614(89) 0.2076(10)
C25 C 0.50747(85) 0.93656(73) 0.37236(54)
H29 H 0.53602(85) 0.99544(73) 0.38217(54)
H30 H 0.44811(85) 0.92983(73) 0.39686(54)
H31 H 0.56437(85) 0.89509(73) 0.39769(54)
C26 C 0.40419(83) 0.99482(50) 0.24614(49)
H32 H 0.44325(83) 1.04882(50) 0.26421(49)
H33 H 0.38593(83) 0.99034(50) 0.18580(49)
H34 H 0.33819(83) 0.99439(50) 0.26318(49)
C27 C 0.49862(87) 0.75325(65) 0.10881(58)
H35 H 0.56187(87) 0.74369(65) 0.08937(58)
H36 H 0.45088(87) 0.70305(65) 0.09477(58)
H37 H 0.46039(87) 0.80493(65) 0.08219(58)
C28 C 0.5994(10) 0.69125(82) 0.23214(81)
H38 H 0.6565(10) 0.68355(82) 0.20547(81)
H39 H 0.6313(10) 0.70199(82) 0.29132(81)
H40 H 0.5552(10) 0.63890(82) 0.22464(81)
Li1 Li 0.3990(11) 0.78718(84) 0.25301(74)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Li 1.08
N 0.68
O 0.68
|
1100355.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-26 14:18:03 +0200 (Fri, 26 Feb 2016) $
#$Revision: 177006 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100355.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_1100355
loop_
_publ_author_name
'D\"otz, Karl Heinz'
'Sch\"afer, Thomas'
'Kroll, Friedrich'
'Harms, Klaus'
_publ_section_title
;
Alkyne(carbene) Complexes: Stabilization of an Intermediate of
Carbene Annelation
;
_journal_coden_ASTM ACIEAY
_journal_issue 9
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 1236
_journal_page_last 1238
_journal_paper_doi 10.1002/anie.199212361
_journal_volume 31
_journal_year 1992
_chemical_formula_sum 'C32 H24 O2'
_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 80.52(1)
_cell_angle_beta 81.69(1)
_cell_angle_gamma 73.59(1)
_cell_formula_units_Z 4
_cell_length_a 10.580(1)
_cell_length_b 12.645(1)
_cell_length_c 18.342(2)
_cod_database_code 1100355
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
O1 O -0.09165(30) 1.07767(22) 1.32448(14)
O2 O 0.29853(23) 0.88625(18) 0.95730(15)
C1 C -0.01269(38) 1.02594(32) 1.26627(22)
C2 C 0.00352(37) 0.90953(31) 1.27105(23)
C3 C -0.05452(38) 0.85126(35) 1.33306(22)
H1 H -0.11266(38) 0.89138(35) 1.37041(22)
C4 C -0.02838(43) 0.73771(37) 1.34035(24)
H2 H -0.06945(43) 0.69831(37) 1.38200(24)
C5 C 0.05764(42) 0.68098(33) 1.28706(25)
H3 H 0.07966(42) 0.60121(33) 1.29352(25)
C6 C 0.11249(36) 0.73546(30) 1.22492(22)
H4 H 0.17172(36) 0.69318(30) 1.18894(22)
C7 C 0.08289(34) 0.85337(29) 1.21318(21)
C8 C 0.13833(31) 0.91614(26) 1.14858(21)
C9 C 0.19153(33) 0.86905(27) 1.08021(21)
C10 C 0.25083(34) 0.92900(28) 1.02423(22)
C11 C 0.27285(33) 1.03262(27) 1.03055(21)
C12 C 0.35100(35) 1.0833(3) 0.97532(21)
H5 H 0.38422(35) 1.05079(30) 0.93027(21)
C13 C 0.38050(37) 1.17866(31) 0.98438(24)
H6 H 0.43305(37) 1.21312(31) 0.94578(24)
C14 C 0.33417(37) 1.22520(29) 1.04938(24)
H7 H 0.35765(37) 1.29043(29) 1.05668(24)
C15 C 0.25544(34) 1.17896(27) 1.10343(21)
H8 H 0.22449(34) 1.21318(27) 1.14799(21)
C16 C 0.21769(32) 1.08193(26) 1.09605(20)
C17 C 0.13622(33) 1.02742(27) 1.1524(2)
C18 C 0.05393(36) 1.08349(27) 1.21298(21)
C19 C 0.17590(37) 0.76197(28) 1.06363(18)
C20 C 0.28470(37) 0.6717(3) 1.0559(2)
H9 H 0.37130(37) 0.6777(3) 1.06114(20)
C21 C 0.26955(45) 0.57196(31) 1.04062(22)
H10 H 0.34551(45) 0.50946(31) 1.03585(22)
C22 C 0.14745(53) 0.56248(34) 1.03264(22)
H11 H 0.13744(53) 0.49329(34) 1.02261(22)
C23 C 0.03821(44) 0.65242(34) 1.03869(22)
H12 H -0.04761(44) 0.64634(34) 1.03185(22)
C24 C 0.05263(37) 0.75209(29) 1.05465(19)
H13 H -0.02367(37) 0.81428(29) 1.05952(19)
C25 C 0.03143(35) 1.20447(28) 1.21663(21)
C26 C 0.07484(35) 1.24008(30) 1.27422(21)
H14 H 0.11799(35) 1.1866(3) 1.31255(21)
C27 C 0.05598(40) 1.35201(35) 1.27619(24)
H15 H 0.08731(40) 1.37636(35) 1.31541(24)
C28 C -0.00895(42) 1.42950(33) 1.22189(27)
H16 H -0.02136(42) 1.50737(33) 1.22325(27)
C29 C -0.05445(37) 1.39554(30) 1.16571(24)
H17 H -0.09937(37) 1.4496(3) 1.12824(24)
C30 C -0.03642(35) 1.28447(30) 1.16362(21)
H18 H -0.07070(35) 1.2613(3) 1.12500(21)
C31 C -0.21687(41) 1.15041(39) 1.30775(24)
H19 H -0.26963(41) 1.16885(39) 1.35336(24)
H20 H -0.25832(41) 1.10994(39) 1.28298(24)
H21 H -0.20926(41) 1.21744(39) 1.27632(24)
C32 C 0.20674(41) 0.92585(33) 0.90167(21)
H22 H 0.23895(41) 0.88284(33) 0.86108(21)
H23 H 0.20446(41) 1.00226(33) 0.88460(21)
H24 H 0.11908(41) 0.92031(33) 0.92065(21)
O3 O 0.19462(23) 0.51761(20) 0.54076(14)
O4 O 0.60857(30) 0.67613(20) 0.17600(14)
C33 C 0.24969(35) 0.56513(30) 0.47369(23)
C34 C 0.23011(34) 0.68247(30) 0.46378(22)
C35 C 0.15359(35) 0.74726(32) 0.51865(22)
H25 H 0.11914(35) 0.71181(32) 0.56454(22)
C36 C 0.12907(37) 0.86092(34) 0.50650(25)
H26 H 0.07994(37) 0.90501(34) 0.54432(25)
C37 C 0.17533(37) 0.91193(32) 0.43895(25)
H27 H 0.15361(37) 0.99162(32) 0.42937(25)
C38 C 0.25147(33) 0.85007(29) 0.38570(21)
H28 H 0.28089(33) 0.88765(29) 0.33927(21)
C39 C 0.28794(33) 0.73260(28) 0.39761(21)
C40 C 0.37097(33) 0.66261(27) 0.34461(20)
C41 C 0.45756(34) 0.70511(26) 0.28566(21)
C42 C 0.52334(37) 0.63985(29) 0.23336(22)
C43 C 0.50374(36) 0.53434(28) 0.22986(21)
C44 C 0.56147(36) 0.47566(30) 0.16855(21)
H29 H 0.62105(36) 0.50423(30) 0.13109(21)
C45 C 0.53321(41) 0.37896(32) 0.16213(23)
H30 H 0.57392(41) 0.33877(32) 0.12100(23)
C46 C 0.44453(41) 0.33954(30) 0.21595(24)
H31 H 0.41994(41) 0.27413(30) 0.21016(24)
C47 C 0.39216(36) 0.39244(28) 0.27689(21)
H32 H 0.33301(36) 0.36199(28) 0.31357(21)
C48 C 0.42188(34) 0.49007(26) 0.2876(2)
C49 C 0.36797(31) 0.55071(27) 0.35107(21)
C50 C 0.31024(33) 0.50019(27) 0.41979(21)
C51 C 0.48562(33) 0.81461(27) 0.28292(21)
C52 C 0.54322(34) 0.83773(28) 0.33977(20)
H33 H 0.56825(34) 0.78122(28) 0.38084(20)
C53 C 0.56465(37) 0.94035(31) 0.33857(23)
H34 H 0.60456(37) 0.95486(31) 0.37836(23)
C54 C 0.52917(41) 1.02261(32) 0.27965(26)
H35 H 0.54138(41) 1.09507(32) 0.27940(26)
C55 C 0.47699(38) 1.00027(29) 0.22221(24)
H36 H 0.45557(38) 1.05650(29) 0.18052(24)
C56 C 0.45420(33) 0.89743(28) 0.22326(21)
H37 H 0.41632(33) 0.88332(28) 0.18253(21)
C57 C 0.32485(38) 0.37780(28) 0.43840(18)
C58 C 0.44965(38) 0.30442(29) 0.44271(19)
H38 H 0.52661(38) 0.33236(29) 0.43561(19)
C59 C 0.46317(42) 0.19012(31) 0.45729(21)
H39 H 0.54965(42) 0.13947(31) 0.46009(21)
C60 C 0.35259(49) 0.15010(33) 0.46777(21)
H40 H 0.36250(49) 0.07135(33) 0.47599(21)
C61 C 0.22876(44) 0.22230(34) 0.46635(21)
H41 H 0.15187(44) 0.19413(34) 0.47508(21)
C62 C 0.21452(37) 0.33648(30) 0.45224(19)
H42 H 0.12752(37) 0.38683(30) 0.45219(19)
C63 C 0.28377(41) 0.48304(32) 0.59736(21)
H43 H 0.23693(41) 0.44319(32) 0.63589(21)
H44 H 0.29710(41) 0.54555(32) 0.61567(21)
H45 H 0.36807(41) 0.43466(32) 0.58237(21)
C64 C 0.73107(40) 0.68575(33) 0.19361(23)
H46 H 0.7906(4) 0.70237(33) 0.15135(23)
H47 H 0.7696(4) 0.61371(33) 0.21924(23)
H48 H 0.71536(40) 0.74079(33) 0.22656(23)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
|
1100356.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 21:31:11 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177565 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100356.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_1100356
loop_
_publ_author_name
'Zarges, Wolfgang'
'Marsch, Michael'
'Harms, Klaus'
'Haller, Friederike'
'Frenking, Gernot'
'Boche, Gernot'
_publ_section_title
;
[(C~2~H~5~O)~2~P(O)CHPhLi·N(CH~2~CH~2~)~3~N]~\\infty ~:
Festk\"orperstruktur, Aggregation in THF-L\"osung und Modellrechnungen
zur Struktur eines Wadsworth-Horner-Emmons-Reagenzes
;
_journal_coden_ASTM CHBEAM
_journal_issue 4
_journal_name_full 'Chemische Berichte'
_journal_page_first 861
_journal_page_last 866
_journal_paper_doi 10.1002/cber.19911240428
_journal_volume 124
_journal_year 1991
_chemical_formula_sum 'C34 H56 Li2 N4 O6 P2'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 92.40(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 12.341(3)
_cell_length_b 13.003(2)
_cell_length_c 11.733(3)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100356
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 P 0.23497(22) 0.48201(26) 0.01913(27)
O1 O 0.11316(41) 0.49119(54) 0.00404(53)
O2 O 0.26003(48) 0.48189(59) 0.15497(57)
O3 O 0.25287(48) 0.36712(54) -0.02735(64)
C1 C 0.31865(81) 0.56458(89) -0.0365(11)
H1 H 0.3513(63) 0.6264(74) 0.0198(81)
C2 C 0.33339(87) 0.585(1) -0.1552(12)
C3 C 0.38473(79) 0.67543(97) -0.1915(12)
H2 H 0.41293(79) 0.72271(97) -0.1349(12)
C4 C 0.39521(92) 0.6993(12) -0.3066(12)
H3 H 0.43132(92) 0.7616(12) -0.3272(12)
C5 C 0.35373(96) 0.6319(14) -0.3928(11)
H4 H 0.36052(96) 0.6471(14) -0.4723(11)
C6 C 0.3028(11) 0.5441(12) -0.3577(13)
H5 H 0.2744(11) 0.4973(12) -0.4148(13)
C7 C 0.29150(95) 0.5202(11) -0.2453(11)
H6 H 0.25395(95) 0.4582(11) -0.2265(11)
C8 C 0.36544(78) 0.4667(11) 0.20540(96)
H7 H 0.37844(78) 0.3946(11) 0.21737(96)
H8 H 0.41940(78) 0.4942(11) 0.15725(96)
C9 C 0.36841(97) 0.5220(12) 0.3175(10)
H9 H 0.43851(97) 0.5134(12) 0.3549(10)
H10 H 0.31384(97) 0.4943(12) 0.3647(10)
H11 H 0.35479(97) 0.5938(12) 0.3046(10)
C10 C 0.35836(74) 0.32553(94) -0.0432(11)
H12 H 0.37116(74) 0.32140(94) -0.1232(11)
H13 H 0.41207(74) 0.36905(94) -0.0064(11)
C11 C 0.36482(79) 0.2197(10) 0.0089(12)
H14 H 0.43556(79) 0.1914(10) -0.0014(12)
H15 H 0.31102(79) 0.1763(10) -0.0279(12)
H16 H 0.35193(79) 0.224(1) 0.0889(12)
N1 N -0.01547(65) 0.29528(68) 0.12861(75)
N2 N -0.01888(62) 0.19982(73) 0.32825(75)
C12 C -0.01472(93) 0.36562(95) 0.22511(98)
H17 H 0.04720(93) 0.40995(95) 0.22104(98)
H18 H -0.07982(93) 0.40603(95) 0.21938(98)
C13 C -0.0106(10) 0.31066(86) 0.3428(10)
H19 H -0.0691(10) 0.33459(86) 0.3873(10)
H20 H 0.0573(10) 0.32629(86) 0.382(1)
C14 C 0.08178(76) 0.23082(92) 0.14903(89)
H21 H 0.08769(76) 0.18366(92) 0.08663(89)
H22 H 0.14491(76) 0.27398(92) 0.15410(89)
C15 C 0.07319(78) 0.17020(92) 0.26003(93)
H23 H 0.13859(78) 0.18113(92) 0.30563(93)
H24 H 0.06644(78) 0.09852(92) 0.24143(93)
C16 C -0.11123(72) 0.23318(98) 0.13629(84)
H25 H -0.17402(72) 0.27539(98) 0.12116(84)
H26 H -0.10938(72) 0.17929(98) 0.08046(84)
C17 C -0.11746(79) 0.1841(10) 0.2566(10)
H27 H -0.12995(79) 0.1116(10) 0.2479(10)
H28 H -0.17718(79) 0.2147(10) 0.294(1)
Li1 Li -0.0132(13) 0.3927(16) -0.0157(17)
Li1B* Li 0.0132(13) 0.6073(16) 0.0157(17)
O1B* O -0.11316(41) 0.50881(54) -0.00404(53)
N1B* N 0.01547(65) 0.70472(68) -0.12861(75)
P1B* P -0.23497(22) 0.51799(26) -0.01913(27)
C12B* C 0.01472(93) 0.63438(95) -0.22511(98)
C14B* C -0.08178(76) 0.76918(92) -0.14903(89)
C16B* C 0.11123(72) 0.76682(98) -0.13629(84)
O2B* O -0.26003(48) 0.51811(59) -0.15497(57)
O3B* O -0.25287(48) 0.63288(54) 0.02735(64)
C1B* C -0.31865(81) 0.43542(89) 0.0365(11)
H17B* H -0.04720(93) 0.59005(95) -0.22104(98)
H18B* H 0.07982(93) 0.59397(95) -0.21938(98)
C13B* C 0.0106(10) 0.68934(86) -0.3428(10)
H21B* H -0.08769(76) 0.81634(92) -0.08663(89)
H22B* H -0.14491(76) 0.72602(92) -0.15410(89)
C15B* C -0.07319(78) 0.82980(92) -0.26003(93)
H25B* H 0.17402(72) 0.72461(98) -0.12116(84)
H26B* H 0.10938(72) 0.82071(98) -0.08046(84)
C17B* C 0.11746(79) 0.8159(10) -0.2566(10)
C8B* C -0.36544(78) 0.5333(11) -0.20540(96)
C10B* C -0.35836(74) 0.67447(94) 0.0432(11)
H1B* H -0.3513(63) 0.3736(74) -0.0198(81)
C2B* C -0.33339(87) 0.415(1) 0.1552(12)
N2B* N 0.01888(62) 0.80018(73) -0.32825(75)
H19B* H 0.0691(10) 0.66541(86) -0.3873(10)
H20B* H -0.0573(10) 0.67371(86) -0.382(1)
H23B* H -0.13859(78) 0.81887(92) -0.30563(93)
H24B* H -0.06644(78) 0.90148(92) -0.24143(93)
H27B* H 0.12995(79) 0.8884(10) -0.2479(10)
H28B* H 0.17718(79) 0.7853(10) -0.294(1)
H7B* H -0.37844(78) 0.6054(11) -0.21737(96)
H8B* H -0.41940(78) 0.5058(11) -0.15725(96)
C9B* C -0.36841(97) 0.4780(12) -0.3175(10)
H12B* H -0.37116(74) 0.67860(94) 0.1232(11)
H13B* H -0.41207(74) 0.63095(94) 0.0064(11)
C11B* C -0.36482(79) 0.7803(10) -0.0089(12)
C3B* C -0.38473(79) 0.32457(97) 0.1915(12)
C7B* C -0.29150(95) 0.4798(11) 0.2453(11)
H9B* H -0.43851(97) 0.4866(12) -0.3549(10)
H10B* H -0.31384(97) 0.5057(12) -0.3647(10)
H11B* H -0.35479(97) 0.4062(12) -0.3046(10)
H14B* H -0.43556(79) 0.8086(10) 0.0014(12)
H15B* H -0.31102(79) 0.8237(10) 0.0279(12)
H16B* H -0.35193(79) 0.776(1) -0.0889(12)
H2B* H -0.41293(79) 0.27729(97) 0.1349(12)
C4B* C -0.39521(92) 0.3007(12) 0.3066(12)
C6B* C -0.3028(11) 0.4559(12) 0.3577(13)
H6B* H -0.25395(95) 0.5418(11) 0.2265(11)
H3B* H -0.43132(92) 0.2384(12) 0.3272(12)
C5B* C -0.35373(96) 0.3681(14) 0.3928(11)
H5B* H -0.2744(11) 0.5027(12) 0.4148(13)
H4B* H -0.36052(96) 0.3529(14) 0.4723(11)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.18
N 0.68
O 0.68
P 1.05
|
1100357.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 09:31:12 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177280 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100357.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_1100357
loop_
_publ_author_name
'Marsch, Michael'
'Harms, Klaus'
'Zschage, Oliver'
'Hoppe, Dieter'
'Boche, Gernot'
_publ_section_title
;
\h^1^-(1S, 2E)-1-(N,N-diisopropylcarbamoyloxy)-3-trimethylsilylallyllithium(---)-Sparteine:
Structure of a Chiral, Carbamoyloxy-substituted Allyllithium Compound
;
_journal_coden_ASTM ACIEAY
_journal_issue 3
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 321
_journal_page_last 323
_journal_paper_doi 10.1002/anie.199103211
_journal_volume 30
_journal_year 1991
_chemical_formula_sum 'C28 H51 Li N3 O2 Si'
_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 4
_cell_length_a 11.886(1)
_cell_length_b 13.827(2)
_cell_length_c 18.591(3)
_cod_original_formula_sum 'C28 H51 Li1 N3 O2 Si1'
_cod_database_code 1100357
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1 Si 0.32641(11) -0.00299(9) -0.01781(7)
N1 N -0.04417(32) -0.24967(23) -0.21786(20)
N2 N 0.39462(30) -0.29795(25) -0.17743(19)
N3 N 0.30699(29) -0.47022(23) -0.10817(18)
O1 O 0.04974(24) -0.22009(20) -0.11496(16)
O2 O 0.10545(23) -0.34418(20) -0.18607(16)
C1 C 0.13597(40) -0.24976(33) -0.06228(24)
H1 H 0.1136(31) -0.2962(28) -0.0268(23)
C2 C 0.20381(39) -0.1752(3) -0.03679(24)
H2 H 0.2470(32) -0.1988(27) 0.0129(22)
C3 C 0.22573(40) -0.08391(31) -0.06049(26)
H3 H 0.1774(34) -0.0555(27) -0.1015(22)
C4 C 0.04132(43) -0.27548(31) -0.17371(27)
C5 C -0.11526(41) -0.16526(30) -0.20832(27)
H4 H -0.16284(41) -0.1626(3) -0.25000(27)
C6 C -0.04988(43) -0.06997(32) -0.20806(33)
H5 H -0.00966(43) -0.06480(32) -0.16345(33)
H6 H -0.09606(43) -0.01369(32) -0.21457(33)
H7 H 0.00274(43) -0.07477(32) -0.24707(33)
C7 C -0.19336(43) -0.17296(36) -0.14286(28)
H8 H -0.15430(43) -0.17819(36) -0.09784(28)
H9 H -0.23134(43) -0.23271(36) -0.15297(28)
H10 H -0.24742(43) -0.12151(36) -0.14012(28)
C8 C -0.06060(46) -0.30943(36) -0.28346(27)
H11 H -0.00953(46) -0.36309(36) -0.28075(27)
C9 C -0.03209(54) -0.25153(43) -0.35119(29)
H12 H -0.08327(54) -0.19793(43) -0.35371(29)
H13 H -0.04323(54) -0.29283(43) -0.39209(29)
H14 H 0.04385(54) -0.22791(43) -0.35110(29)
C10 C -0.17763(49) -0.35064(38) -0.28418(30)
H15 H -0.23114(49) -0.30079(38) -0.2952(3)
H16 H -0.19872(49) -0.38199(38) -0.24013(30)
H17 H -0.17644(49) -0.39721(38) -0.32247(30)
C11 C 0.26515(54) 0.11850(33) 0.00098(33)
H18 H 0.20152(54) 0.11460(33) 0.03265(33)
H19 H 0.24131(54) 0.14238(33) -0.04505(33)
H20 H 0.32015(54) 0.16162(33) 0.02102(33)
C12 C 0.37551(45) -0.05233(39) 0.07103(28)
H21 H 0.42227(45) -0.00670(39) 0.09595(28)
H22 H 0.41877(45) -0.10884(39) 0.05942(28)
H23 H 0.31336(45) -0.07026(39) 0.10120(28)
C13 C 0.45354(50) 0.02158(48) -0.07447(32)
H24 H 0.50688(50) -0.03042(48) -0.07168(32)
H25 H 0.48554(50) 0.07877(48) -0.05353(32)
H26 H 0.43523(50) 0.03380(48) -0.12394(32)
C14 C 0.38939(42) -0.19884(32) -0.20548(26)
H27 H 0.46204(42) -0.18045(32) -0.22343(26)
H28 H 0.37036(42) -0.15592(32) -0.16676(26)
C15 C 0.30663(47) -0.18803(35) -0.26651(28)
H29 H 0.30724(47) -0.12311(35) -0.28481(28)
H30 H 0.23288(47) -0.20126(35) -0.24789(28)
C16 C 0.33270(47) -0.25856(32) -0.32615(28)
H31 H 0.40197(47) -0.24044(32) -0.34903(28)
H32 H 0.27404(47) -0.25766(32) -0.36164(28)
C17 C 0.34030(42) -0.36071(32) -0.29572(25)
H33 H 0.35886(42) -0.40587(32) -0.33311(25)
H34 H 0.26930(42) -0.37962(32) -0.27551(25)
C18 C 0.4293(4) -0.36460(33) -0.23641(23)
C19 C 0.47495(41) -0.29943(34) -0.11711(26)
H35 H 0.44490(41) -0.26158(34) -0.07832(26)
H36 H 0.54406(41) -0.26967(34) -0.13209(26)
C20 C 0.49946(41) -0.40162(36) -0.09021(27)
H37 H 0.55853(41) -0.39686(36) -0.05517(27)
C21 C 0.44756(39) -0.46692(33) -0.20769(25)
H38 H 0.47468(39) -0.50576(33) -0.24682(25)
C22 C 0.54107(40) -0.46334(36) -0.15047(26)
H39 H 0.56091(40) -0.52699(36) -0.13421(26)
H40 H 0.60698(40) -0.43369(36) -0.17058(26)
C23 C 0.39739(40) -0.45256(32) -0.05408(24)
H41 H 0.36667(40) -0.40777(32) -0.01986(24)
C24 C 0.42946(45) -0.54081(35) -0.00985(27)
H42 H 0.48451(45) -0.52477(35) 0.02600(27)
H43 H 0.46297(45) -0.58594(35) -0.04272(27)
C25 C 0.32845(49) -0.58758(37) 0.02411(30)
H44 H 0.29596(49) -0.54429(37) 0.05872(30)
H45 H 0.35035(49) -0.64595(37) 0.04831(30)
C26 C 0.24084(45) -0.61248(32) -0.03433(28)
H46 H 0.17511(45) -0.64202(32) -0.01389(28)
H47 H 0.27356(45) -0.65740(32) -0.06768(28)
C27 C 0.21159(38) -0.52161(31) -0.07463(28)
H48 H 0.15770(38) -0.53747(31) -0.11124(28)
H49 H 0.17615(38) -0.47804(31) -0.04142(28)
C28 C 0.34830(38) -0.51847(30) -0.17377(24)
H50 H 0.28837(38) -0.5225(3) -0.20826(24)
H51 H 0.36984(38) -0.58322(30) -0.16122(24)
Li1 Li 0.24190(63) -0.33977(54) -0.13319(42)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.87
H 0.23
Li 1.37
N 0.68
O 0.68
Si 1.20
|
1100358.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 15:20:32 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177987 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100358.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_1100358
loop_
_publ_author_name
'Boche, Gernot'
'Fraenkel, Gideon'
'Cabral, Jose'
'Harms, Klaus'
'Van Eikema Hommes, Nicolaas J. R.'
'Lohrenz, John'
'Marsch, Michael'
'Schleyer, Paul v. R.'
_publ_section_title
;
exo,exo-[1,3-Bis(trimethylsilyl)allyl]lithium-N,N,N',N'-tetramethylethylenediamine
complex: crystal structure and dynamics in solution
;
_journal_coden_ASTM JACSAT
_journal_issue 5
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 1562
_journal_page_last 1565
_journal_paper_doi 10.1021/ja00031a004
_journal_volume 114
_journal_year 1992
_chemical_formula_sum 'C15 H37 Li N2 Si2'
_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'
_cell_angle_alpha 90
_cell_angle_beta 101.28(5)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 19.69(3)
_cell_length_b 11.788(2)
_cell_length_c 19.56(2)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C15 H37 Li1 N2 Si2'
_cod_database_code 1100358
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1 Si 0.3605(1) 0.0380(1) 0.6437(1)
Si2 Si 0.1035(1) -0.2026(1) 0.5818(1)
N1 N 0.1374(2) 0.1837(3) 0.6463(2)
N2 N 0.1594(2) 0.0693(3) 0.7819(2)
C1 C 0.2893(2) -0.0333(4) 0.6724(2)
C2 C 0.2334(2) -0.0888(4) 0.6278(2)
C3 C 0.1766(2) -0.1433(4) 0.6444(2)
C4 C 0.3947(3) 0.1525(4) 0.7077(3)
C5 C 0.4360(2) -0.0559(5) 0.6401(3)
C6 C 0.3314(3) 0.1000(5) 0.5539(3)
C7 C 0.1050(3) -0.1500(5) 0.4908(2)
C8 C 0.1017(3) -0.3598(4) 0.5767(3)
C9 C 0.0202(2) -0.1599(5) 0.6060(3)
C10 C 0.0924(3) 0.2037(5) 0.6975(3)
C11 C 0.1310(3) 0.1843(4) 0.7720(3)
C12 C 0.0950(3) 0.1757(5) 0.5744(3)
C13 C 0.1859(3) 0.2768(4) 0.6480(3)
C14 C 0.2171(3) 0.0692(5) 0.8429(3)
C15 C 0.1073(3) -0.0095(5) 0.7940(3)
Li1 Li 0.1877(4) 0.0366(7) 0.6865(4)
H1 H 0.2899(22) -0.0479(40) 0.7184(24)
H2 H 0.2291(21) -0.0847(38) 0.5772(23)
H3 H 0.1821(22) -0.1556(40) 0.6903(33)
H4 H 0.36090 0.20780 0.71470
H5 H 0.43260 0.18980 0.69260
H6 H 0.41150 0.11320 0.75060
H7 H 0.42060 -0.11590 0.60760
H8 H 0.45200 -0.08750 0.68570
H9 H 0.47310 -0.01530 0.62580
H10 H 0.29730 0.15780 0.55520
H11 H 0.31150 0.04110 0.52230
H12 H 0.37040 0.13250 0.53820
H13 H 0.06830 -0.18330 0.45740
H14 H 0.14880 -0.17580 0.48220
H15 H 0.10260 -0.06890 0.48690
H16 H 0.13980 -0.38320 0.55600
H17 H 0.05910 -0.38650 0.54870
H18 H 0.10710 -0.39110 0.62280
H19 H 0.01010 -0.08150 0.59500
H20 H 0.02190 -0.17230 0.65480
H21 H -0.01530 -0.20660 0.57930
H22 H 0.05400 0.15200 0.68780
H23 H 0.07440 0.27950 0.69270
H24 H 0.16800 0.23840 0.78230
H25 H 0.10030 0.19710 0.80390
H26 H 0.06380 0.11280 0.57300
H27 H 0.12570 0.16210 0.54270
H28 H 0.06900 0.24380 0.56090
H29 H 0.21730 0.28150 0.69210
H30 H 0.16150 0.34740 0.63850
H31 H 0.21140 0.26150 0.61190
H32 H 0.25410 0.11870 0.83670
H33 H 0.23330 -0.00790 0.84600
H34 H 0.20190 0.08900 0.88510
H35 H 0.07110 -0.01230 0.75330
H36 H 0.08870 0.01650 0.83310
H37 H 0.12670 -0.08390 0.80360
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.19
N 0.68
Si 1.20
|
1100359.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 09:53:30 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177284 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100359.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_1100359
loop_
_publ_author_name
'Ledig, Burkhard'
'Marsch, Michael'
'Harms, Klaus'
'Boche, Gernot'
_publ_section_title
;
Lithiodiphenylmethylisocyanide-(---)-sparteinebis(tetrahydrofuran):
Crystal Structure of a Lithiated Isocyanide
;
_journal_coden_ASTM ACIEAY
_journal_issue 1
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 79
_journal_page_last 80
_journal_paper_doi 10.1002/anie.199200791
_journal_volume 31
_journal_year 1992
_chemical_formula_sum 'C37 H52 Li N3 O2'
_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 107.65(7)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.216(10)
_cell_length_b 17.667(10)
_cell_length_c 10.98(2)
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C37 H52 Li1 N3 O2'
_cod_database_code 1100359
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
N1 N 0.36107(61) 0.31915 0.07830(42)
C1 C 0.45374(78) 0.27250(52) 0.09358(57)
C2 C 0.25095(71) 0.37408(52) 0.06346(54)
C3 C 0.24003(76) 0.40804(52) 0.17856(60)
C4 C 0.32893(78) 0.37588(58) 0.30013(60)
H1 H 0.39688(78) 0.33442(58) 0.30191(60)
C5 C 0.31446(94) 0.40423(64) 0.41208(70)
H2 H 0.37216(94) 0.38151(64) 0.49144(70)
C6 C 0.2219(11) 0.46132(58) 0.41894(70)
H3 H 0.2145(11) 0.47928(58) 0.49942(70)
C7 C 0.1386(10) 0.49491(57) 0.30605(75)
H4 H 0.0728(10) 0.53666(57) 0.30840(75)
C8 C 0.14940(94) 0.46856(52) 0.18798(65)
H5 H 0.09563(94) 0.49449(52) 0.11059(65)
C9 C 0.16576(75) 0.38968(53) -0.07086(56)
C10 C 0.03447(81) 0.43290(56) -0.10922(67)
H6 H -0.00272(81) 0.45557(56) -0.04498(67)
C11 C -0.03988(91) 0.44611(62) -0.24102(72)
H7 H -0.12902(91) 0.47753(62) -0.26615(72)
C12 C 0.0112(10) 0.41375(61) -0.33045(73)
H8 H -0.0408(10) 0.42249(61) -0.41932(73)
C13 C 0.1359(10) 0.36994(66) -0.29636(70)
H9 H 0.1721(10) 0.34843(66) -0.36206(70)
C14 C 0.20976(85) 0.35460(56) -0.17062(57)
H10 H 0.29357(85) 0.31972(56) -0.14804(57)
N2 N 0.78241(58) 0.23012(45) 0.03015(41)
N3 N 0.81594(58) 0.18367(45) 0.28829(41)
C15 C 0.67698(71) 0.24702(54) -0.10015(48)
H11 H 0.61758(71) 0.29085(54) -0.09494(48)
H12 H 0.60893(71) 0.20505(54) -0.12851(48)
C16 C 0.76122(77) 0.26133(53) -0.19956(52)
H13 H 0.83055(77) 0.30275(53) -0.17062(52)
H14 H 0.69248(77) 0.27411(53) -0.28189(52)
C17 C 0.85634(86) 0.19374(58) -0.20728(59)
H15 H 0.90708(86) 0.19964(58) -0.27125(59)
H16 H 0.78838(86) 0.15131(58) -0.22999(59)
C18 C 0.97390(72) 0.17891(53) -0.07134(53)
H17 H 1.03748(72) 0.22272(53) -0.04567(53)
H18 H 1.03725(72) 0.13601(53) -0.07289(53)
C19 C 0.88440(67) 0.16728(50) 0.02486(51)
H19 H 0.82132(67) 0.12334(50) -0.00125(51)
C20 C 0.99772(71) 0.15255(53) 0.16308(57)
H20 H 1.06973(71) 0.11442(53) 0.15766(57)
C21 C 0.86019(77) 0.29947(50) 0.09314(51)
H21 H 0.78401(77) 0.33423(50) 0.10209(51)
H22 H 0.91304(77) 0.32265(50) 0.03974(51)
C22 C 0.97204(70) 0.28279(53) 0.22575(52)
H23 H 1.02712(70) 0.32820(53) 0.25889(52)
C23 C 1.08485(72) 0.22336(52) 0.21356(57)
H24 H 1.13529(72) 0.24079(52) 0.15405(57)
H25 H 1.16059(72) 0.21439(52) 0.29424(57)
C24 C 0.91479(74) 0.12564(51) 0.25715(52)
H26 H 0.84924(74) 0.08458(51) 0.21742(52)
H27 H 0.98629(74) 0.10679(51) 0.33415(52)
C25 C 0.89298(70) 0.25480(52) 0.32367(51)
H28 H 0.97172(70) 0.24581(52) 0.40264(51)
C26 C 0.76289(76) 0.15402(54) 0.39483(54)
H29 H 0.84975(76) 0.14557(54) 0.46828(54)
H30 H 0.71239(76) 0.10643(54) 0.36974(54)
C27 C 0.65602(84) 0.21068(56) 0.42991(60)
H31 H 0.62847(84) 0.19174(56) 0.50186(60)
H32 H 0.56475(84) 0.21469(56) 0.35897(60)
C28 C 0.72631(86) 0.28706(60) 0.45991(58)
H33 H 0.80803(86) 0.28499(60) 0.53872(58)
H34 H 0.65137(86) 0.32207(60) 0.47047(58)
C29 C 0.78768(75) 0.31435(53) 0.35356(51)
H35 H 0.70401(75) 0.32411(53) 0.27820(51)
H36 H 0.84329(75) 0.36066(53) 0.37834(51)
Li1 Li 0.6298(12) 0.19307(75) 0.12139(93)
O1 O 0.53507(47) 0.09434(45) 0.08284(43)
C30 C 0.4036(11) 0.07590(77) 0.1201(11)
H37 H 0.3275(11) 0.11352(77) 0.0840(11)
H38 H 0.4255(11) 0.07613(77) 0.2113(11)
C31 C 0.3521(20) 0.00665(98) 0.0624(18)
H39 H 0.250(2) 0.01079(98) 0.0058(18)
H40 H 0.3497(20) -0.02640(98) 0.1312(18)
C32 C 0.4416(10) -0.02491(69) 0.0028(11)
H41 H 0.3839(10) -0.03464(69) -0.0845(11)
H42 H 0.4852(10) -0.07158(69) 0.0421(11)
C33 C 0.55977(99) 0.03299(62) 0.00804(96)
H43 H 0.65867(99) 0.01176(62) 0.04805(96)
H44 H 0.55549(99) 0.05017(62) -0.07596(96)
O2 O 0.6207(23) 0.6529(13) 0.3793(14)
C34 C 0.6055(28) 0.5773(15) 0.4272(24)
H45 H 0.4985(28) 0.5694(15) 0.3872(24)
H46 H 0.6261(28) 0.5744(15) 0.5182(24)
C35 C 0.6719(22) 0.5382(18) 0.3783(25)
H47 H 0.6084(22) 0.5063(18) 0.3129(25)
H48 H 0.7321(22) 0.5077(18) 0.4476(25)
C36 C 0.7707(22) 0.5583(17) 0.3514(25)
H49 H 0.7635(22) 0.5396(17) 0.2677(25)
H50 H 0.8738(22) 0.5497(17) 0.4032(25)
C37 C 0.7410(22) 0.6366(14) 0.3176(18)
H51 H 0.8341(22) 0.6626(14) 0.3598(18)
H52 H 0.7052(22) 0.6519(14) 0.2296(18)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 0.68
N 0.68
O 0.68
|
1100360.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-26 16:41:59 +0200 (Fri, 26 Feb 2016) $
#$Revision: 177018 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100360.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_1100360
loop_
_publ_author_name
'Reetz, Manfred T.'
'Niemeyer, Christof M.'
'Harms, Klaus'
_publ_section_title
;
Crown Ethers with a Lewis Acidic Center: A New Class of Heterotopic Host
Molecules
;
_journal_coden_ASTM ACIEAY
_journal_issue 11
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 1472
_journal_page_last 1474
_journal_paper_doi 10.1002/anie.199114721
_journal_volume 30
_journal_year 1991
_chemical_formula_sum 'C24 H31 B F K O8'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 106.05(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.228(2)
_cell_length_b 20.757(4)
_cell_length_c 12.38(2)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C24 H31 B1 F1 K1 O8'
_cod_database_code 1100360
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 K 0.04893(10) 0.20059(4) 0.73857(7)
B1 B -0.19582(68) 0.27159(30) 0.48689(46)
F1 F -0.16504(24) 0.29139(11) 0.38798(17)
O1 O 0.13697(32) 0.40796(13) 0.58413(27)
O2 O 0.21862(32) 0.26729(17) 0.61141(26)
O3 O 0.18489(33) 0.12712(15) 0.60647(28)
O4 O 0.14616(37) 0.07520(16) 0.79721(29)
O5 O -0.10547(38) 0.10808(17) 0.82253(27)
O6 O -0.23432(31) 0.23103(16) 0.75040(27)
O7 O -0.11563(31) 0.21240(22) 0.52979(21)
O8 O 0.15982(32) 0.25417(20) 0.94678(22)
C1 C -0.18258(46) 0.32955(24) 0.57584(33)
C2 C -0.26012(43) 0.33225(29) 0.65328(39)
C3 C -0.26833(50) 0.38875(36) 0.7110(4)
H1 H -0.32239(50) 0.38913(36) 0.76321(40)
C4 C -0.19832(63) 0.44311(30) 0.69698(43)
H2 H -0.21192(63) 0.48283(30) 0.73210(43)
C5 C -0.11177(54) 0.43968(27) 0.62956(44)
H3 H -0.05785(54) 0.47656(27) 0.62298(44)
C6 C -0.1009(5) 0.38356(30) 0.57286(36)
C7 C 0.01256(50) 0.38120(21) 0.51442(36)
H4 H -0.01533(50) 0.40471(21) 0.44507(36)
H5 H 0.02871(50) 0.33703(21) 0.49909(36)
C8 C 0.1949(5) 0.37167(23) 0.68459(37)
H6 H 0.24145(50) 0.40037(23) 0.74349(37)
H7 H 0.12153(50) 0.35099(23) 0.70546(37)
C9 C 0.29078(50) 0.32075(26) 0.67083(40)
H8 H 0.34435(50) 0.30693(26) 0.74359(40)
H9 H 0.34951(50) 0.33809(26) 0.62954(40)
C10 C 0.30590(57) 0.22270(29) 0.57873(47)
H10 H 0.34511(57) 0.24294(29) 0.52532(47)
H11 H 0.37704(57) 0.20970(29) 0.64341(47)
C11 C 0.22645(57) 0.16666(30) 0.52767(45)
H12 H 0.28193(57) 0.14099(30) 0.49323(45)
H13 H 0.14698(57) 0.1809(3) 0.47130(45)
C12 C 0.29100(55) 0.09386(25) 0.68298(46)
H14 H 0.34787(55) 0.07347(25) 0.64302(46)
H15 H 0.34485(55) 0.12256(25) 0.73850(46)
C13 C 0.22769(56) 0.04395(25) 0.73679(49)
H16 H 0.29675(56) 0.01886(25) 0.78772(49)
H17 H 0.17164(56) 0.01621(25) 0.68077(49)
C14 C 0.07000(61) 0.03242(29) 0.84233(49)
H18 H 0.01107(61) 0.00759(29) 0.78318(49)
H19 H 0.13081(61) 0.00407(29) 0.89392(49)
C15 C -0.01118(59) 0.06938(28) 0.90213(45)
H20 H 0.04756(59) 0.09600(28) 0.95850(45)
H21 H -0.05981(59) 0.04018(28) 0.93712(45)
C16 C -0.19501(66) 0.13753(26) 0.86767(45)
H22 H -0.24223(66) 0.10524(26) 0.89782(45)
H23 H -0.14690(66) 0.16563(26) 0.92695(45)
C17 C -0.29900(51) 0.17638(26) 0.78179(44)
H24 H -0.37013(51) 0.19025(26) 0.81331(44)
H25 H -0.33713(51) 0.15034(26) 0.71663(44)
C18 C -0.33156(47) 0.27461(25) 0.68330(36)
H26 H -0.38224(47) 0.25325(25) 0.61597(36)
H27 H -0.39259(47) 0.28868(25) 0.72510(36)
C19 C 0.16652(78) 0.31817(34) 0.95787(39)
C20 C -0.20052(71) 0.16076(42) 0.50773(37)
C21 C -0.17099(62) 0.09813(48) 0.52922(36)
H28 H -0.07930(62) 0.08420(48) 0.56311(36)
C22 C -0.2752(10) 0.05281(32) 0.50312(48)
H29 H -0.2574(10) 0.00784(32) 0.51849(48)
C23 C -0.40600(86) 0.07252(42) 0.45262(49)
H30 H -0.47878(86) 0.04171(42) 0.43363(49)
C24 C 0.06270(61) 0.36368(44) 0.93003(37)
H31 H -0.02884(61) 0.35014(44) 0.89447(37)
O8C* O -0.34018(32) 0.24583(20) 0.44678(22)
B1C* B 0.30418(68) 0.22841(30) 0.98689(46)
C20C* C 0.29948(71) 0.33924(42) 1.00773(37)
C19C* C -0.33348(78) 0.18183(34) 0.45787(39)
C24C* C -0.43730(61) 0.13632(44) 0.43003(37)
C23C* C 0.09400(86) 0.42748(42) 0.95262(49)
K1C* K -0.45107(10) 0.29941(4) 0.23857(7)
F1C* F 0.33496(24) 0.20861(11) 0.88798(17)
O7C* O 0.38437(31) 0.28760(22) 1.02979(21)
C1C* C 0.31742(46) 0.17045(24) 1.07584(33)
C21C* C 0.32901(62) 0.40187(48) 1.02922(36)
H31C* H -0.52884(61) 0.14986(44) 0.39447(37)
C22C* C 0.2248(10) 0.44719(32) 1.00312(48)
H30C* H 0.02122(86) 0.45829(42) 0.93363(49)
O2C* O -0.28138(32) 0.23271(17) 0.11141(26)
O3C* O -0.31511(33) 0.37288(15) 0.10647(28)
O4C* O -0.35384(37) 0.42480(16) 0.29721(29)
O5C* O -0.60547(38) 0.39192(17) 0.32253(27)
O6C* O -0.73432(31) 0.26897(16) 0.25040(27)
O7C** O -0.61563(31) 0.28760(22) 0.02979(21)
K1C** K 0.54893(10) 0.29941(4) 1.23857(7)
C2C* C 0.23988(43) 0.16775(29) 1.15328(39)
C6C* C 0.3991(5) 0.11644(30) 1.07286(36)
H28C* H 0.42070(62) 0.41580(48) 1.06311(36)
H29C* H 0.2426(10) 0.49216(32) 1.01849(48)
C9C* C -0.20922(50) 0.17925(26) 0.17083(40)
C10C* C -0.19410(57) 0.27730(29) 0.07873(47)
C11C* C -0.27355(57) 0.33334(30) 0.02767(45)
C12C* C -0.20900(55) 0.40614(25) 0.18298(46)
C13C* C -0.27231(56) 0.45605(25) 0.23679(49)
C14C* C -0.43000(61) 0.46758(29) 0.34233(49)
C15C* C -0.51118(59) 0.43062(28) 0.40213(45)
C16C* C -0.69501(66) 0.36247(26) 0.36767(45)
C17C* C -0.79900(51) 0.32362(26) 0.28179(44)
C18C* C -0.83156(47) 0.22539(25) 0.18330(36)
C3C* C 0.23167(50) 0.11125(36) 1.2110(4)
C18C** C 0.16844(47) 0.22539(25) 1.18330(36)
C5C* C 0.38823(54) 0.06032(27) 1.12956(44)
C7C* C 0.51256(50) 0.11880(21) 1.01442(36)
C8C* C -0.3051(5) 0.12833(23) 0.18459(37)
H8C* H -0.15565(50) 0.19307(26) 0.24359(40)
H9C* H -0.15049(50) 0.16191(26) 0.12954(40)
H10C* H -0.15489(57) 0.25706(29) 0.02532(47)
H11C* H -0.12296(57) 0.29030(29) 0.14341(47)
H12C* H -0.21807(57) 0.35901(30) -0.00677(45)
H13C* H -0.35302(57) 0.3191(3) -0.02870(45)
H14C* H -0.15213(55) 0.42653(25) 0.14302(46)
H15C* H -0.15515(55) 0.37744(25) 0.23850(46)
H16C* H -0.20325(56) 0.48114(25) 0.28772(49)
H17C* H -0.32836(56) 0.48379(25) 0.18077(49)
H18C* H -0.48893(61) 0.49241(29) 0.28318(49)
H19C* H -0.36919(61) 0.49593(29) 0.39392(49)
H20C* H -0.45244(59) 0.40400(28) 0.45850(45)
H21C* H -0.55981(59) 0.45982(28) 0.43712(45)
H22C* H -0.74223(66) 0.39476(26) 0.39782(45)
H23C* H -0.64690(66) 0.33437(26) 0.42695(45)
H24C* H -0.87013(51) 0.30975(26) 0.31331(44)
H25C* H -0.83713(51) 0.34966(26) 0.21663(44)
C2C** C -0.76012(43) 0.16775(29) 0.15328(39)
H26C* H -0.88224(47) 0.24675(25) 0.11597(36)
H27C* H -0.89259(47) 0.21132(25) 0.22510(36)
H1C* H 0.17761(50) 0.11087(36) 1.26321(40)
C4C* C 0.30168(63) 0.05689(30) 1.19698(43)
H3C* H 0.44215(54) 0.02344(27) 1.12298(44)
O1C* O 0.63697(32) 0.09204(13) 1.08413(27)
H4C* H 0.48467(50) 0.09529(21) 0.94507(36)
H5C* H 0.52871(50) 0.16297(21) 0.99909(36)
O1C** O -0.36303(32) 0.09204(13) 0.08413(27)
H6C* H -0.25855(50) 0.09963(23) 0.24349(37)
H7C* H -0.37847(50) 0.14901(23) 0.20546(37)
H2C* H 0.28808(63) 0.01717(30) 1.23210(43)
C8C** C 0.6949(5) 0.12833(23) 1.18459(37)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
F 0.64
K 1.94
O 0.68
|
1100361.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 21:53:27 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177569 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100361.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_1100361
loop_
_publ_author_name
'Bolm, Carsten'
'Schlingloff, Gunther'
'Harms, Klaus'
_publ_section_title
;
Catalyzed Enantioselective Alkylation of Aldehydes
;
_journal_coden_ASTM CHBEAM
_journal_issue 5
_journal_name_full 'Chemische Berichte'
_journal_page_first 1191
_journal_page_last 1203
_journal_paper_doi 10.1002/cber.19921250529
_journal_volume 125
_journal_year 1992
_chemical_formula_sum 'C36 H46 N2 O2 Zn2'
_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'
_cell_angle_alpha 90
_cell_angle_beta 113.78(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 25.436(5)
_cell_length_b 10.255(2)
_cell_length_c 14.294(3)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 1100361
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn1 Zn 0.30338(2) 0.33085(4) 0.03909(3)
N1 N 0.35751(9) 0.15875(24) 0.09689(17)
O1 O 0.25633(7) 0.23006(18) 0.09835(14)
C1 C 0.33804(12) 0.08631(29) 0.15426(23)
C2 C 0.36390(13) -0.03325(31) 0.19461(24)
H1 H 0.34806(13) -0.08558(31) 0.23260(24)
C3 C 0.41165(15) -0.07229(33) 0.18024(27)
H2 H 0.43009(15) -0.15365(33) 0.20768(27)
C4 C 0.43231(14) 0.00431(34) 0.12476(25)
H3 H 0.46636(14) -0.01963(34) 0.11542(25)
C5 C 0.40430(13) 0.12024(30) 0.08150(23)
C6 C 0.28770(12) 0.13969(28) 0.17440(22)
H4 H 0.26266(12) 0.06787(28) 0.17033(22)
C7 C 0.30692(12) 0.20086(30) 0.28290(22)
C8 C 0.33699(15) 0.10346(35) 0.36819(24)
H5 H 0.37314(15) 0.07641(35) 0.36829(24)
H6 H 0.31204(15) 0.02933(35) 0.35587(24)
H7 H 0.34313(15) 0.14108(35) 0.43328(24)
C9 C 0.25307(14) 0.24763(36) 0.29454(25)
H8 H 0.26163(14) 0.28565(36) 0.36045(25)
H9 H 0.22675(14) 0.17646(36) 0.28382(25)
H10 H 0.23601(14) 0.31229(36) 0.24246(25)
C10 C 0.34651(14) 0.31727(33) 0.29552(25)
H11 H 0.38099(14) 0.28789(33) 0.29005(25)
H12 H 0.35598(14) 0.35505(33) 0.36180(25)
H13 H 0.32799(14) 0.38148(33) 0.24378(25)
C11 C 0.42452(12) 0.20208(30) 0.01807(24)
C12 C 0.48288(14) 0.22131(36) 0.04487(28)
H14 H 0.50996(14) 0.18255(36) 0.10664(28)
C13 C 0.50215(15) 0.29614(40) -0.01433(31)
H15 H 0.54264(15) 0.30856(40) 0.00560(31)
C14 C 0.46368(15) 0.35281(37) -0.10205(28)
H16 H 0.47711(15) 0.40574(37) -0.14331(28)
C15 C 0.40559(13) 0.33401(33) -0.13109(25)
H17 H 0.37843(13) 0.37136(33) -0.19344(25)
C16 C 0.38595(13) 0.25913(30) -0.07113(24)
H18 H 0.34547(13) 0.24689(30) -0.09075(24)
C17 C 0.33470(15) 0.50965(33) 0.05898(29)
H19 H 0.31743(15) 0.55917(33) 0.09616(29)
H20 H 0.32357(15) 0.54912(33) -0.00715(29)
C18 C 0.39909(16) 0.52291(38) 0.11417(30)
H21 H 0.41125(16) 0.47781(38) 0.17831(30)
H22 H 0.40969(16) 0.61316(38) 0.1263(3)
H23 H 0.41729(16) 0.48476(38) 0.07353(30)
O1E* O 0.24367(7) 0.26994(18) -0.09835(14)
Zn1E* Zn 0.19662(2) 0.16915(4) -0.03909(3)
N1E* N 0.14249(9) 0.34125(24) -0.09689(17)
C1E* C 0.16196(12) 0.41369(29) -0.15426(23)
C2E* C 0.13610(13) 0.53325(31) -0.19461(24)
H1E* H 0.15194(13) 0.58558(31) -0.23260(24)
C3E* C 0.08835(15) 0.57229(33) -0.18024(27)
H2E* H 0.06991(15) 0.65365(33) -0.20768(27)
C4E* C 0.06769(14) 0.49569(34) -0.12476(25)
H3E* H 0.03364(14) 0.51963(34) -0.11542(25)
C5E* C 0.09570(13) 0.37976(30) -0.08150(23)
C11E* C 0.07548(12) 0.29792(30) -0.01807(24)
C12E* C 0.01712(14) 0.27869(36) -0.04487(28)
H14E* H -0.00996(14) 0.31745(36) -0.10664(28)
C13E* C -0.00215(15) 0.20386(40) 0.01433(31)
H15E* H -0.04264(15) 0.19144(40) -0.00560(31)
C14E* C 0.03632(15) 0.14719(37) 0.10205(28)
H16E* H 0.02289(15) 0.09426(37) 0.14331(28)
C15E* C 0.09441(13) 0.16599(33) 0.13109(25)
H17E* H 0.12157(13) 0.12864(33) 0.19344(25)
C16E* C 0.11405(13) 0.24087(30) 0.07113(24)
H18E* H 0.15453(13) 0.25311(30) 0.09075(24)
C6E* C 0.21230(12) 0.36031(28) -0.17440(22)
H4E* H 0.23734(12) 0.43213(28) -0.17033(22)
C7E* C 0.19308(12) 0.29914(30) -0.28290(22)
C8E* C 0.16301(15) 0.39654(35) -0.36819(24)
H5E* H 0.12686(15) 0.42359(35) -0.36829(24)
H6E* H 0.18796(15) 0.47067(35) -0.35587(24)
H7E* H 0.15687(15) 0.35892(35) -0.43328(24)
C9E* C 0.24693(14) 0.25237(36) -0.29454(25)
H8E* H 0.23837(14) 0.21435(36) -0.36045(25)
H9E* H 0.27325(14) 0.32354(36) -0.28382(25)
H10E* H 0.26399(14) 0.18771(36) -0.24246(25)
C10E* C 0.15349(14) 0.18273(33) -0.29552(25)
H11E* H 0.11901(14) 0.21211(33) -0.29005(25)
H12E* H 0.14402(14) 0.14495(33) -0.36180(25)
H13E* H 0.17201(14) 0.11852(33) -0.24378(25)
C17E* C 0.16530(15) -0.00965(33) -0.05898(29)
H19E* H 0.18257(15) -0.05917(33) -0.09616(29)
H20E* H 0.17643(15) -0.04912(33) 0.00715(29)
C18E* C 0.10091(16) -0.02291(38) -0.11417(30)
H21E* H 0.08875(16) 0.02219(38) -0.17831(30)
H22E* H 0.09031(16) -0.11316(38) -0.1263(3)
H23E* H 0.08271(16) 0.01524(38) -0.07353(30)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Zn 1.28
|
1100362.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 12:40:11 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176954 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100362.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_1100362
loop_
_publ_author_name
'Buth, Silke'
'Harms, Klaus'
'K\"onig, Peter'
'Wo\<cadlo, Sigrid'
'Weller, Frank'
'Dehnicke, Kurt'
_publ_section_title
;
Synthese und Kristallstrukturen der Nitridodiolato-Osmate(VI)
PPh~4~[OsNCl~2~(O~2~C~2~H~4~)] und PPh~4~[OsNCl~2~(O~2~C~2~Me~4~)]
· 2 THF
;
_journal_coden_ASTM ZAACAB
_journal_issue 5
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 853
_journal_page_last 858
_journal_paper_doi 10.1002/zaac.19936190508
_journal_volume 619
_journal_year 1993
_chemical_formula_sum 'C26 H24 Cl2 N O2 Os P'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 95.16(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 17.503(2)
_cell_length_b 8.168(1)
_cell_length_c 18.165(2)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C26 H24 Cl2 N1 O2 Os1 P1'
_cod_database_code 1100362
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 P 0.5115(1) 0.9856(2) 0.23765(8)
C1 C 0.5596(2) 0.8617(4) 0.3093(2)
C2 C 0.6018(2) 0.9385(4) 0.3684(2)
C3 C 0.6374(2) 0.8451(4) 0.4259(2)
C4 C 0.6308(2) 0.6749(4) 0.4245(2)
C5 C 0.5886(2) 0.5981(4) 0.3654(2)
C6 C 0.5530(2) 0.6915(4) 0.3079(2)
C7 C 0.4304(2) 1.0885(6) 0.2696(2)
C8 C 0.4348(2) 1.1499(6) 0.3415(2)
C9 C 0.3751(2) 1.2444(6) 0.3646(2)
C10 C 0.3108(2) 1.2776(6) 0.3157(2)
C11 C 0.3063(2) 1.2162(6) 0.2438(2)
C12 C 0.3661(2) 1.1217(6) 0.2207(2)
C13 C 0.4790(2) 0.8564(5) 0.1621(2)
C14 C 0.5162(2) 0.8551(5) 0.0974(2)
C15 C 0.4917(2) 0.7488(5) 0.0399(2)
C16 C 0.4299(2) 0.6439(5) 0.0472(2)
C17 C 0.3927(2) 0.6452(5) 0.1120(2)
C18 C 0.4173(2) 0.7514(5) 0.1694(2)
C19 C 0.5761(2) 1.1359(5) 0.2095(2)
C20 C 0.5501(2) 1.2912(5) 0.1873(2)
C21 C 0.6012(2) 1.4058(5) 0.1628(2)
C22 C 0.6783(2) 1.3650(5) 0.1605(2)
C23 C 0.7043(2) 1.2097(5) 0.1826(2)
C24 C 0.6532(2) 1.0951(5) 0.2071(2)
H1 H 0.6063(2) 1.0556(4) 0.3694(2)
H2 H 0.6664(2) 0.8980(4) 0.4666(2)
H3 H 0.6553(2) 0.6107(4) 0.4641(2)
H4 H 0.5841(2) 0.4810(4) 0.3645(2)
H5 H 0.5240(2) 0.6386(4) 0.2672(2)
H6 H 0.4791(2) 1.1270(6) 0.3751(2)
H7 H 0.3781(2) 1.2866(6) 0.4141(2)
H8 H 0.2697(2) 1.3427(6) 0.3316(2)
H9 H 0.2621(2) 1.2391(6) 0.2102(2)
H10 H 0.3630(2) 1.0794(6) 0.1712(2)
H11 H 0.5587(2) 0.9273(5) 0.0923(2)
H12 H 0.5173(2) 0.7479(5) -0.0047(2)
H13 H 0.4130(2) 0.5708(5) 0.0077(2)
H14 H 0.3502(2) 0.5730(5) 0.1170(2)
H15 H 0.3917(2) 0.7523(5) 0.2140(2)
H16 H 0.4970(2) 1.3192(5) 0.1889(2)
H17 H 0.5832(2) 1.5126(5) 0.1476(2)
H18 H 0.7135(2) 1.4439(5) 0.1436(2)
H19 H 0.7574(2) 1.1817(5) 0.1810(2)
H20 H 0.6712(2) 0.9883(5) 0.2224(2)
Os1 Os 0.26803(2) 0.72053(3) 0.49637(1)
Cl1 Cl 0.2551(1) 0.7219(3) 0.6232(1)
Cl2 Cl 0.1733(1) 0.5226(3) 0.4827(1)
O1 O 0.3764(2) 0.7563(5) 0.5259(2)
O2 O 0.3086(3) 0.6155(6) 0.4130(2)
N1 N 0.2286(3) 0.8892(9) 0.4687(4)
C25 C 0.4250(5) 0.724(2) 0.4681(5)
C26 C 0.3797(6) 0.692(2) 0.3984(5)
H21 H 0.460(3) 0.817(7) 0.464(3)
H22 H 0.451(4) 0.643(8) 0.485(4)
H23 H 0.398(4) 0.615(8) 0.363(4)
H24 H 0.375(5) 0.82(1) 0.387(5)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
Os 1.31
P 1.05
|
1100363.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 12:40:11 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176954 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100363.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_1100363
loop_
_publ_author_name
'Buth, Silke'
'Harms, Klaus'
'K\"onig, Peter'
'Wo\<cadlo, Sigrid'
'Weller, Frank'
'Dehnicke, Kurt'
_publ_section_title
;
Synthese und Kristallstrukturen der Nitridodiolato-Osmate(VI)
PPh~4~[OsNCl~2~(O~2~C~2~H~4~)] und PPh~4~[OsNCl~2~(O~2~C~2~Me~4~)]
· 2 THF
;
_journal_coden_ASTM ZAACAB
_journal_issue 5
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 853
_journal_page_last 858
_journal_paper_doi 10.1002/zaac.19936190508
_journal_volume 619
_journal_year 1993
_chemical_formula_sum 'C38 H48 Cl2 N O4 Os P'
_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 93.66(5)
_cell_angle_beta 92.89(5)
_cell_angle_gamma 92.51(4)
_cell_formula_units_Z 2
_cell_length_a 8.989(8)
_cell_length_b 14.051(8)
_cell_length_c 15.186(11)
_cod_original_formula_sum 'C38 H48 Cl2 N1 O4 Os1 P1'
_cod_database_code 1100363
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
Os1 Os 0.2087(1) 0.2951(1) 0.1853(1)
Cl1 Cl 0.0288(3) 0.2581(2) 0.2864(2)
Cl2 Cl 0.0245(3) 0.2571(2) 0.0718(2)
P1 P 0.3539(3) 0.2591(2) 0.7816(2)
N1 N 0.2226(9) 0.4116(5) 0.1924(5)
O1 O 0.3529(6) 0.2467(4) 0.2682(4)
O2 O 0.3443(6) 0.2443(4) 0.1013(3)
C1 C 0.5009(11) 0.2458(8) 0.2343(6)
C2 C 0.4787(10) 0.2052(7) 0.1377(6)
C3 C 0.5706(12) 0.3467(8) 0.2402(8)
C4 C 0.5928(11) 0.1858(8) 0.2940(7)
C5 C 0.4438(12) 0.0952(7) 0.1341(7)
C6 C 0.6048(11) 0.2238(9) 0.0788(7)
C7 C 0.549(1) 0.2558(7) 0.8146(5)
C8 C 0.6112(10) 0.1684(7) 0.8261(6)
C9 C 0.7630(11) 0.1680(8) 0.8494(7)
C10 C 0.8496(11) 0.2527(8) 0.8597(6)
C11 C 0.7876(11) 0.3388(8) 0.8487(6)
C12 C 0.6355(11) 0.3410(7) 0.8274(6)
C13 C 0.2556(9) 0.1510(6) 0.8102(6)
C14 C 0.2140(12) 0.0775(7) 0.7450(7)
C15 C 0.1405(12) -0.0054(7) 0.7689(8)
C16 C 0.1086(11) -0.0182(7) 0.8540(8)
C17 C 0.1512(12) 0.0546(8) 0.9203(8)
C18 C 0.2245(10) 0.1394(7) 0.8979(6)
C19 C 0.3357(10) 0.2666(7) 0.6638(6)
C20 C 0.4618(12) 0.2739(9) 0.6162(7)
C21 C 0.4486(15) 0.2769(12) 0.5238(7)
C22 C 0.3088(15) 0.2703(11) 0.4818(7)
C23 C 0.1831(13) 0.2640(9) 0.5292(7)
C24 C 0.1950(11) 0.2594(7) 0.6196(6)
C25 C 0.2824(10) 0.3645(6) 0.8361(6)
C26 C 0.3115(13) 0.3818(7) 0.9279(6)
C27 C 0.2542(14) 0.4601(7) 0.9711(7)
C28 C 0.1635(12) 0.5206(7) 0.9250(8)
C29 C 0.1368(11) 0.5040(7) 0.8356(8)
C30 C 0.1964(10) 0.4265(6) 0.7898(6)
O3 O 0.8476(16) 0.3588(11) 0.5607(11)
C31 C 0.8407(19) 0.3981(13) 0.4741(11)
C32 C 0.7352(21) 0.4745(11) 0.4838(10)
C33 C 0.7328(23) 0.4919(13) 0.5881(11)
C34 C 0.8598(25) 0.4424(15) 0.6183(14)
O4 O 0.7823(29) 0.0051(15) 0.4747(12)
O5? O 0.6878(25) 0.0369(19) 0.4942(19)
C35 C 0.8172(24) 0.1032(13) 0.5022(13)
C36 C 0.8427(22) 0.0936(18) 0.6004(12)
C37 C 0.7012(28) 0.0402(18) 0.6241(15)
C38 C 0.7321(33) -0.0349(13) 0.5538(15)
H1 H 0.67410 0.34960 0.22720
H2 H 0.55950 0.37560 0.29840
H3 H 0.51460 0.38040 0.19770
H4 H 0.68920 0.17380 0.27230
H5 H 0.53490 0.12670 0.29340
H6 H 0.60440 0.21400 0.35330
H7 H 0.52960 0.05820 0.14360
H8 H 0.40300 0.08180 0.07470
H9 H 0.37010 0.07910 0.17490
H10 H 0.69720 0.20260 0.10330
H11 H 0.61750 0.28940 0.06530
H12 H 0.57530 0.18530 0.02570
H13 H 0.55130 0.10960 0.81890
H14 H 0.80780 0.10820 0.85820
H15 H 0.95420 0.25100 0.87440
H16 H 0.84820 0.39730 0.85590
H17 H 0.59220 0.40150 0.82010
H18 H 0.23780 0.08420 0.68450
H19 H 0.11000 -0.05470 0.72390
H20 H 0.05890 -0.07640 0.86960
H21 H 0.12910 0.04690 0.98090
H22 H 0.25370 0.18900 0.94300
H23 H 0.55910 0.27870 0.64540
H24 H 0.53580 0.28190 0.48990
H25 H 0.30080 0.27150 0.41850
H26 H 0.08670 0.26290 0.49920
H27 H 0.10760 0.25030 0.65270
H28 H 0.37130 0.33940 0.96000
H29 H 0.27630 0.47310 1.03350
H30 H 0.12030 0.57350 0.95630
H31 H 0.07670 0.54650 0.80390
H32 H 0.17840 0.41570 0.72690
H33 H 0.81070 0.35050 0.42780
H34 H 0.93730 0.42530 0.46320
H35 H 0.63940 0.45210 0.45780
H36 H 0.76690 0.53160 0.45710
H37 H 0.74840 0.55850 0.60630
H38 H 0.63950 0.46890 0.60870
H39 H 0.95340 0.47790 0.61760
H40 H 0.84490 0.42460 0.67730
H41 H 0.80320 0.16550 0.48150
H42 H 0.89340 0.07090 0.47180
H43? H 0.74760 0.14880 0.48360
H44? H 0.91230 0.11710 0.47860
H45 H 0.83690 0.15800 0.62560
H46 H 0.93730 0.07030 0.61820
H47 H 0.60640 0.06880 0.62070
H48 H 0.72120 0.01930 0.68240
H49 H 0.82570 -0.06200 0.54170
H50 H 0.65090 -0.08200 0.54910
H51? H 0.79380 -0.08710 0.56580
H52? H 0.63210 -0.06010 0.53970
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
Os 1.31
P 1.05
|
1100364.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 09:41:06 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177281 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100364.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_1100364
loop_
_publ_author_name
'Boche, Gernot'
'Langlotz, Ira'
'Marsch, Michael'
'Harms, Klaus'
'Frenking, Gernot'
_publ_section_title
;
[tert-Butylcyanide · Lithium Bis(trimethylsilyl)amide]2, a Model
of the Intermediate RCN. MR' Complex Formed in Reactions of Cyanides RCN
with Organometallic Compounds R'M
;
_journal_coden_ASTM ACIEAY
_journal_issue 8
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 1171
_journal_page_last 1173
_journal_paper_doi 10.1002/anie.199311711
_journal_volume 32
_journal_year 1993
_chemical_formula_sum 'C22 H54 Li2 N4 Si4'
_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 94.37(2)
_cell_angle_beta 100.10(2)
_cell_angle_gamma 100.94(2)
_cell_formula_units_Z 2
_cell_length_a 9.229(3)
_cell_length_b 13.091(2)
_cell_length_c 14.967(4)
_cod_database_code 1100364
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
N1 N 0.90441(37) 0.06958(25) 0.66313(22)
C1 C 0.96285(44) 0.00063(29) 0.66634(26)
C2 C 1.03982(53) -0.08801(32) 0.67081(34)
C3 C 0.92609(75) -0.18419(38) 0.66731(69)
H1 H 0.87653(75) -0.17807(38) 0.71816(69)
H2 H 0.85344(75) -0.19399(38) 0.61134(69)
H3 H 0.97398(75) -0.24316(38) 0.67089(69)
C4 C 1.15208(59) -0.07031(42) 0.76169(38)
H4 H 1.09667(59) -0.07408(42) 0.81038(38)
H5 H 1.21165(59) -0.12307(42) 0.76442(38)
H6 H 1.21679(59) -0.00243(42) 0.76786(38)
C5 C 1.13079(87) -0.08475(52) 0.59446(42)
H7 H 1.06442(87) -0.09585(52) 0.53596(42)
H8 H 1.19562(87) -0.01679(52) 0.60175(42)
H9 H 1.19048(87) -0.13744(52) 0.59831(42)
Li1 Li 0.79333(69) 0.18125(46) 0.70258(42)
N2 N 0.68763(31) 0.29141(21) 0.64849(18)
Si1 Si 0.50168(12) 0.25923(8) 0.59960(7)
C6 C 0.45808(53) 0.14522(34) 0.50895(32)
H10 H 0.51664(53) 0.16103(34) 0.46283(32)
H11 H 0.48215(53) 0.08471(34) 0.53574(32)
H12 H 0.35301(53) 0.13135(34) 0.48187(32)
C7 C 0.38303(44) 0.22197(32) 0.68695(29)
H13 H 0.40292(44) 0.27915(32) 0.73451(29)
H14 H 0.27845(44) 0.20758(32) 0.65868(29)
H15 H 0.40759(44) 0.16093(32) 0.71255(29)
C8 C 0.42268(47) 0.36740(32) 0.54712(30)
H16 H 0.44308(47) 0.42758(32) 0.59174(30)
H17 H 0.46905(47) 0.38529(32) 0.49623(30)
H18 H 0.31596(47) 0.34489(32) 0.52646(30)
Si2 Si 0.81721(12) 0.37319(8) 0.60552(7)
C9 C 0.77538(47) 0.37314(33) 0.47747(26)
H19 H 0.79124(47) 0.44413(33) 0.46306(26)
H20 H 0.84130(47) 0.33682(33) 0.45081(26)
H21 H 0.67281(47) 0.33886(33) 0.45345(26)
C10 C 0.84449(49) 0.51405(28) 0.65352(30)
H22 H 0.84763(49) 0.55773(28) 0.60491(30)
H23 H 0.76271(49) 0.52295(28) 0.68308(30)
H24 H 0.93748(49) 0.53339(28) 0.69707(30)
C11 C 1.00559(41) 0.33491(30) 0.63188(27)
H25 H 1.07889(41) 0.38336(30) 0.60946(27)
H26 H 1.03592(41) 0.33612(30) 0.69674(27)
H27 H 0.99787(41) 0.26562(30) 0.60281(27)
N3 N 0.60700(43) 0.43765(29) 0.82959(24)
C12 C 0.55275(48) 0.50902(33) 0.83204(29)
C13 C 0.48316(55) 0.59940(36) 0.83485(38)
C14 C 0.57476(82) 0.68420(47) 0.80075(84)
H28 H 0.57796(82) 0.66381(47) 0.73825(84)
H29 H 0.53234(82) 0.74555(47) 0.80436(84)
H30 H 0.67491(82) 0.69918(47) 0.83658(84)
C15 C 0.32546(59) 0.57063(44) 0.77842(40)
H31 H 0.33080(59) 0.55627(44) 0.71535(40)
H32 H 0.27216(59) 0.50914(44) 0.79871(40)
H33 H 0.27351(59) 0.62686(44) 0.78516(40)
C16 C 0.46473(95) 0.62412(65) 0.93245(49)
H34 H 0.56302(95) 0.64404(65) 0.97050(49)
H35 H 0.41155(95) 0.67990(65) 0.93786(49)
H36 H 0.41020(95) 0.56217(65) 0.95141(49)
Li2 Li 0.69024(76) 0.31267(48) 0.78485(42)
N4 N 0.79018(32) 0.20091(21) 0.83850(18)
Si3 Si 0.68489(12) 0.08840(8) 0.86039(7)
C17 C 0.79247(50) 0.00112(32) 0.92655(30)
H37 H 0.8470(5) 0.03899(32) 0.98376(30)
H38 H 0.72373(50) -0.05923(32) 0.9377(3)
H39 H 0.86184(50) -0.02085(32) 0.89209(30)
C18 C 0.58557(44) 0.00266(29) 0.75204(28)
H40 H 0.65828(44) -0.01159(29) 0.71671(28)
H41 H 0.53106(44) -0.06203(29) 0.76651(28)
H42 H 0.51676(44) 0.03820(29) 0.71742(28)
C19 C 0.53605(49) 0.11392(34) 0.92484(30)
H43 H 0.58183(49) 0.15726(34) 0.98114(30)
H44 H 0.46771(49) 0.14846(34) 0.88863(30)
H45 H 0.48202(49) 0.04823(34) 0.93772(30)
Si4 Si 0.95151(13) 0.26608(9) 0.91010(7)
C20 C 1.12194(45) 0.21484(37) 0.89139(31)
H46 H 1.18332(45) 0.21011(37) 0.94914(31)
H47 H 1.09004(45) 0.14662(37) 0.85739(31)
H48 H 1.17906(45) 0.26126(37) 0.85761(31)
C21 C 0.94711(54) 0.26747(36) 1.03558(27)
H49 H 1.03870(54) 0.25122(36) 1.06667(27)
H50 H 0.93829(54) 0.33548(36) 1.06002(27)
H51 H 0.86296(54) 0.21605(36) 1.04406(27)
C22 C 0.99063(52) 0.40752(31) 0.89110(28)
H52 H 1.08820(52) 0.44179(31) 0.92504(28)
H53 H 0.98725(52) 0.41312(31) 0.82722(28)
H54 H 0.91539(52) 0.44019(31) 0.91116(28)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 0.98
N 0.68
Si 1.20
|
1100365.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 12:50:00 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177464 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100365.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_1100365
loop_
_publ_author_name
'Reetz, Manfred T.'
'Bingel, Carsten'
'Harms, Klaus'
_publ_section_title
;
Structure of carbanions having carbocations as counterions
;
_journal_coden_ASTM JCCCAT
_journal_issue 20
_journal_name_full
;
Journal of the Chemical Society, Chemical Communications
;
_journal_page_first 1558
_journal_page_last 1560
_journal_paper_doi 10.1039/c39930001558
_journal_year 1993
_chemical_formula_sum 'C14 H29 N3 O4'
_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 14.715(1)
_cell_length_b 15.430(1)
_cell_length_c 15.029(1)
_cod_database_code 1100365
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,z
3 x,1/2-y,1/2+z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-z
7 -x,-1/2+y,-1/2-z
8 -1/2+x,y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.3078(2) 0.4676(1) 0.3264(2)
O2 O 0.3494(2) 0.2578(2) 0.4983(2)
O3 O 0.3794(2) 0.3389(2) 0.3395(2)
O4 O 0.2314(2) 0.3071(2) 0.5789(2)
C1 C 0.2789(3) 0.3891(2) 0.4551(3)
C2 C 0.2094(3) 0.4580(3) 0.4765(3)
C3 C 0.1168(3) 0.4446(3) 0.4330(4)
C4 C 0.3272(3) 0.3913(2) 0.3739(3)
C5 C 0.3411(4) 0.4695(3) 0.2380(4)
C6 C 0.2822(3) 0.3183(2) 0.5146(3)
C7 C 0.3520(4) 0.1868(3) 0.5601(4)
N1 N 0.0435(2) 0.2011(2) 0.2261(3)
N2 N -0.0420(2) 0.1105(2) 0.3157(3)
N3 N 0.0917(2) 0.1716(2) 0.3689(3)
N4? N -0.0236(15) 0.1536(13) 0.2307(16)
N5? N 0.0161(15) 0.1197(13) 0.3766(15)
N6? N 0.1044(13) 0.2179(12) 0.2947(14)
C8 C 0.0315(2) 0.1611(2) 0.3029(3)
C9 C 0.0843(4) 0.2896(3) 0.2225(4)
C10 C 0.0157(3) 0.1626(3) 0.1409(3)
C11 C -0.1269(3) 0.1301(3) 0.2672(4)
C12 C -0.0380(4) 0.0327(3) 0.3717(4)
C13 C 0.0661(4) 0.1676(3) 0.4633(4)
C14 C 0.1885(3) 0.1856(3) 0.3481(4)
H1 H 0.2343(25) 0.5175(24) 0.4544(25)
H2 H 0.2068(23) 0.4587(20) 0.5377(28)
H3 H 0.1257(27) 0.4475(24) 0.3696(30)
H4 H 0.088(3) 0.3855(32) 0.4481(32)
H5 H 0.0679(32) 0.4880(32) 0.4519(34)
H6 H 0.3342(25) 0.5239(26) 0.2120(25)
H7 H 0.4119(33) 0.4632(24) 0.2382(31)
H8 H 0.3076(28) 0.4305(26) 0.1982(30)
H9 H 0.4011(33) 0.1482(30) 0.5421(33)
H10 H 0.2866(31) 0.1600(26) 0.5672(30)
H11 H 0.3606(24) 0.2063(22) 0.6180(28)
H12 H 0.0340(27) 0.3280(23) 0.1861(28)
H13 H 0.0992(29) 0.3172(26) 0.2796(33)
H14 H 0.1371(25) 0.2868(21) 0.1982(27)
H15 H -0.0040(27) 0.1044(26) 0.1511(26)
H16 H 0.0665(28) 0.1607(22) 0.1021(27)
H17 H -0.0329(28) 0.1946(24) 0.1108(27)
H18 H -0.1446(24) 0.0873(22) 0.2179(27)
H19 H -0.1302(23) 0.1849(23) 0.2281(25)
H20 H -0.1750(29) 0.1291(22) 0.3079(27)
H21 H -0.0739(26) 0.0385(23) 0.4162(28)
H22 H 0.0233(31) 0.0158(25) 0.3914(29)
H23 H -0.0618(28) -0.0195(28) 0.3351(30)
H24 H 0.0089(29) 0.1648(24) 0.4738(29)
H25 H 0.0886(26) 0.1145(27) 0.4981(29)
H26 H 0.1006(31) 0.2125(29) 0.4940(35)
H27 H 0.2064(24) 0.2423(28) 0.3707(28)
H28 H 0.2190(29) 0.1378(28) 0.3808(30)
H29 H 0.2038(29) 0.1801(24) 0.2842(33)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100366.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-09 16:25:04 +0200 (Wed, 09 Mar 2016) $
#$Revision: 178050 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100366.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_1100366
loop_
_publ_author_name
'D\"otz, K. H.'
'Tiriliomis, A.'
'Harms, K.'
_publ_section_title
;
Phosphahydroquinones and oxaphospholes via carbene annulation
and cycloaddition reactions of chromium carbonyl carbene complexes
and phosphaalkynes
;
_journal_coden_ASTM TETRAB
_journal_issue 25
_journal_name_full Tetrahedron
_journal_page_first 5577
_journal_page_last 5597
_journal_paper_doi 10.1016/s0040-4020(01)87270-7
_journal_volume 49
_journal_year 1993
_chemical_formula_sum 'C15 H19 Cr O5 P'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 110.06(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.098(1)
_cell_length_b 7.615(1)
_cell_length_c 17.463(1)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C15 H19 Cr1 O5 P1'
_cod_database_code 1100366
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr1 Cr 0.2470(1) 0.2302(1) 0.9782(1)
P1 P 0.1229(1) 0.3019(1) 1.0522(1)
O1 O 0.4078(1) 0.5496(2) 1.0869(1)
O2 O -0.0137(1) 0.3296(2) 0.8959(1)
O3 O 0.3184(1) -0.0923(2) 1.0807(1)
O4 O 0.4494(1) 0.1820(2) 0.9378(1)
O5 O 0.1281(1) -0.0039(2) 0.8383(1)
C1 C 0.0863(1) 0.3738(2) 0.9505(1)
C2 C 0.1509(1) 0.4699(2) 0.9144(1)
C3 C 0.2586(1) 0.5193(2) 0.9605(1)
C4 C 0.3052(1) 0.4884(2) 1.0465(1)
C5 C 0.2571(1) 0.3880(2) 1.0924(1)
C6 C 0.2906(1) 0.0336(2) 1.0425(1)
C7 C 0.3708(1) 0.2030(2) 0.9533(1)
C8 C 0.1748(2) 0.0872(3) 0.8916(1)
C9 C 0.3265(2) 0.6200(3) 0.9202(1)
C10 C 0.0993(2) 0.5209(3) 0.8256(1)
C11 C 0.3156(2) 0.3600(2) 1.1854(1)
C12 C 0.2547(2) 0.2253(3) 1.2196(1)
C13 C 0.4329(2) 0.2935(3) 1.2082(2)
C14 C 0.3130(2) 0.5371(3) 1.2272(1)
C15 C -0.0762(2) 0.2036(3) 0.9208(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Cr 1.35
O 0.68
P 1.05
|
1100367.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 21:45:30 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177963 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100367.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_1100367
loop_
_publ_author_name
'Reetz, Manfred T.'
'H\"oger, Sigurd'
'Harms, Klaus'
_publ_section_title
;
Proton-Transfer-Dependent Reversible Phase Changes in the
4,4'-Bipyridinium Salt of Squaric Acid
;
_journal_coden_ASTM ACIEAY
_journal_issue 2
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 181
_journal_page_last 183
_journal_paper_doi 10.1002/anie.199401811
_journal_volume 33
_journal_year 1994
_chemical_formula_sum 'C14 H10 N2 O4'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 92.95(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 3.758(1)
_cell_length_b 11.196(1)
_cell_length_c 27.351(2)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100367
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.2892(5) 0.3914(2) 0.3416(1)
O2 O 0.3979(5) 0.1037(1) 0.3419(1)
O3 O 0.0246(5) 0.0885(2) 0.4466(1)
O4 O -0.0603(5) 0.3752(1) 0.4469(1)
C1 C 0.2168(7) 0.3035(2) 0.3715(1)
C2 C 0.2690(6) 0.1759(2) 0.3700(1)
C3 C 0.1010(7) 0.1681(2) 0.4184(1)
C4 C 0.0612(6) 0.2997(2) 0.4174(1)
N1 N 0.5395(5) 0.3250(2) 0.2584(1)
N2 N 1.1566(5) 0.2047(2) 0.0253(1)
C5 C 0.6907(7) 0.2198(2) 0.2483(1)
C6 C 0.8009(7) 0.1916(2) 0.2023(1)
C7 C 0.7604(6) 0.2755(2) 0.1646(1)
C8 C 0.6044(6) 0.3843(2) 0.1754(1)
C9 C 0.4964(7) 0.4042(2) 0.2220(1)
C10 C 0.8870(6) 0.2507(2) 0.1153(1)
C11 C 0.9791(6) 0.3433(2) 0.0840(1)
C12 C 1.1129(7) 0.3184(2) 0.0393(1)
C13 C 1.0668(7) 0.1131(2) 0.0540(1)
C14 C 0.9293(7) 0.1335(2) 0.0987(1)
H1 H 0.386(10) 0.3567(29) 0.3058(12)
H2 H 0.92340 0.11560 0.19640
H3 H 0.37680 0.47710 0.23050
H4 H 0.86410 0.06560 0.11840
H5 H 1.11870 0.03260 0.04100
H6 H 0.56350 0.45030 0.14940
H7 H 0.94210 0.42370 0.09290
H8 H 0.71530 0.16370 0.27610
H9 H 1.19520 0.37850 0.01590
H10 H 1.27000 0.17860 -0.00610
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100368.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 21:45:30 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177963 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100368.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_1100368
loop_
_publ_author_name
'Reetz, Manfred T.'
'H\"oger, Sigurd'
'Harms, Klaus'
_publ_section_title
;
Proton-Transfer-Dependent Reversible Phase Changes in the
4,4'-Bipyridinium Salt of Squaric Acid
;
_journal_coden_ASTM ACIEAY
_journal_issue 2
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 181
_journal_page_last 183
_journal_paper_doi 10.1002/anie.199401811
_journal_volume 33
_journal_year 1994
_chemical_formula_sum 'C14 H10 N2 O4'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 92.22(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 3.800(1)
_cell_length_b 11.208(1)
_cell_length_c 27.447(2)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100368
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.2817(5) 0.3913(1) 0.3416(1)
O2 O 0.3957(5) 0.1051(1) 0.3419(1)
O3 O 0.0260(5) 0.0893(1) 0.4473(1)
O4 O -0.0628(5) 0.3752(1) 0.4474(1)
C1 C 0.2116(7) 0.3034(2) 0.3716(1)
C2 C 0.2674(7) 0.1764(2) 0.3702(1)
C3 C 0.0989(7) 0.1687(2) 0.4189(1)
C4 C 0.0584(7) 0.2999(2) 0.4177(1)
N1 N 0.5333(6) 0.3252(2) 0.2583(1)
N2 N 1.1575(5) 0.2045(2) 0.0257(1)
C5 C 0.6805(8) 0.2198(2) 0.2483(1)
C6 C 0.7941(7) 0.1917(2) 0.2024(1)
C7 C 0.7570(6) 0.2754(2) 0.1649(1)
C8 C 0.6056(7) 0.3845(2) 0.1758(1)
C9 C 0.4925(7) 0.4050(2) 0.2226(1)
C10 C 0.8887(6) 0.2511(2) 0.1155(1)
C11 C 0.9800(7) 0.3430(2) 0.0845(1)
C12 C 1.1154(7) 0.3186(2) 0.0395(1)
C13 C 1.0664(7) 0.1138(2) 0.0544(1)
C14 C 0.9282(7) 0.1337(2) 0.0992(1)
H1 H 0.4008(82) 0.3515(22) 0.3029(8)
H2 H 0.9070(68) 0.1092(18) 0.1967(7)
H3 H 0.3601(72) 0.4885(20) 0.2319(6)
H4 H 0.8683(67) 0.0620(16) 0.1215(7)
H5 H 1.0968(61) 0.0298(16) 0.0413(6)
H6 H 0.5916(61) 0.4505(15) 0.1531(6)
H7 H 0.9671(69) 0.4299(17) 0.0933(7)
H8 H 0.7116(71) 0.1617(18) 0.2769(6)
H9 H 1.2163(69) 0.3805(18) 0.0130(7)
H10 H 1.2772(66) 0.1772(20) -0.0107(8)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100369.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 21:45:30 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177963 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100369.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_1100369
loop_
_publ_author_name
'Reetz, Manfred T.'
'H\"oger, Sigurd'
'Harms, Klaus'
_publ_section_title
;
Proton-Transfer-Dependent Reversible Phase Changes in the
4,4'-Bipyridinium Salt of Squaric Acid
;
_journal_coden_ASTM ACIEAY
_journal_issue 2
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 181
_journal_page_last 183
_journal_paper_doi 10.1002/anie.199401811
_journal_volume 33
_journal_year 1994
_chemical_formula_sum 'C14 H10 N2 O4'
_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 70.17(3)
_cell_angle_beta 85.83(2)
_cell_angle_gamma 70.08(1)
_cell_formula_units_Z 4
_cell_length_a 9.619(1)
_cell_length_b 10.679(2)
_cell_length_c 12.726(4)
_cod_database_code 1100369
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
O1 O -0.4194(3) -0.4913(3) 0.3237(2)
O2 O -0.7125(3) -0.2659(3) 0.3821(2)
O3 O -0.5002(3) -0.1632(3) 0.4991(2)
O4 O -0.2116(3) -0.3836(2) 0.4347(2)
C1 C -0.4442(4) -0.3952(3) 0.3732(3)
C2 C -0.5779(4) -0.2968(4) 0.3981(3)
C3 C -0.4809(4) -0.2490(4) 0.4504(3)
C4 C -0.3501(4) -0.3514(4) 0.4203(3)
O5 O 0.3335(3) 0.2018(3) 0.8757(2)
O6 O 0.5497(3) 0.2975(3) 0.9908(2)
O7 O 0.8345(3) 0.0588(3) 0.9453(2)
O8 O 0.6206(3) -0.0300(3) 0.8173(2)
C5 C 0.4769(4) 0.1619(4) 0.8931(3)
C6 C 0.5690(4) 0.2043(4) 0.9440(3)
C7 C 0.7012(4) 0.0977(4) 0.9225(3)
C8 C 0.6035(4) 0.0556(4) 0.8667(3)
N1 N 0.2404(3) 0.0662(3) 0.7801(2)
N2 N -0.1185(3) -0.2477(3) 0.5346(2)
C9 C 0.3180(4) -0.0220(4) 0.7255(3)
C10 C 0.2500(4) -0.0836(4) 0.6756(3)
C11 C 0.0990(3) -0.0570(3) 0.6799(3)
C12 C 0.0199(4) 0.0360(4) 0.7361(3)
C13 C 0.0951(4) 0.0931(4) 0.7852(3)
C14 C 0.0210(4) -0.1226(3) 0.6297(3)
C15 C 0.1010(4) -0.2349(4) 0.5923(3)
C16 C 0.0290(4) -0.2955(4) 0.5458(3)
C17 C -0.2004(4) -0.1399(4) 0.5694(3)
C18 C -0.1331(4) -0.0762(4) 0.6164(3)
N3 N -1.2188(3) -0.6715(3) 0.0536(2)
N4 N -0.6549(3) -0.5193(3) 0.2575(2)
C19 C -1.2539(4) -0.5638(4) 0.0924(3)
C20 C -1.1466(4) -0.5313(4) 0.1321(3)
C21 C -0.9977(4) -0.6113(3) 0.1334(3)
C22 C -0.9649(4) -0.7243(4) 0.0919(3)
C23 C -1.0765(4) -0.7521(4) 0.0534(3)
C24 C -0.8800(4) -0.5790(3) 0.1765(3)
C25 C -0.9111(4) -0.4806(4) 0.2320(3)
C26 C -0.7982(4) -0.4536(4) 0.2703(3)
C27 C -0.6240(4) -0.6143(4) 0.2055(3)
C28 C -0.7313(4) -0.6474(4) 0.1648(3)
H1 H -0.5079(53) -0.5106(48) 0.3125(37)
H2 H 0.2990(47) 0.1336(44) 0.8426(35)
H3 H -0.1598(39) -0.3071(38) 0.5125(29)
H4 H 0.4276(35) -0.0351(31) 0.7178(25)
H5 H 0.3103(35) -0.1420(33) 0.6382(26)
H6 H -0.0864(41) 0.0512(37) 0.7386(29)
H7 H 0.0352(41) 0.1622(39) 0.8263(30)
H8 H 0.2041(33) -0.2681(30) 0.6025(24)
H9 H 0.0927(31) -0.3925(30) 0.5261(22)
H10 H -0.2935(36) -0.1222(32) 0.5650(25)
H11 H -0.1884(32) -0.0054(31) 0.6445(23)
H12 H -1.3064(45) -0.7044(41) 0.0324(33)
H13 H -1.3659(48) -0.5133(46) 0.0958(34)
H14 H -1.1689(31) -0.4544(30) 0.1604(23)
H15 H -0.8690(32) -0.7872(30) 0.0930(23)
H16 H -1.0592(31) -0.8308(30) 0.0290(23)
H17 H -1.0142(38) -0.4330(34) 0.2417(26)
H18 H -0.8145(38) -0.3883(36) 0.3060(28)
H19 H -0.5117(40) -0.6604(37) 0.1895(29)
H20 H -0.7020(41) -0.7274(39) 0.1327(30)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100370.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 21:45:30 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177963 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100370.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_1100370
loop_
_publ_author_name
'Reetz, Manfred T.'
'H\"oger, Sigurd'
'Harms, Klaus'
_publ_section_title
;
Proton-Transfer-Dependent Reversible Phase Changes in the
4,4'-Bipyridinium Salt of Squaric Acid
;
_journal_coden_ASTM ACIEAY
_journal_issue 2
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 181
_journal_page_last 183
_journal_paper_doi 10.1002/anie.199401811
_journal_volume 33
_journal_year 1994
_chemical_formula_sum 'C14 H9 D N2 O4'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 91.99(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 3.793(1)
_cell_length_b 11.175(1)
_cell_length_c 27.581(4)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C14 H9 D1 N2 O4'
_cod_database_code 1100370
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.2695(5) 0.3941(1) 0.3428(1)
O2 O 0.3979(4) 0.1073(1) 0.3436(1)
O3 O 0.0356(5) 0.0912(1) 0.4489(1)
O4 O -0.0656(4) 0.3767(1) 0.4485(1)
C1 C 0.2074(5) 0.3056(1) 0.3732(1)
C2 C 0.2669(5) 0.1785(2) 0.3720(1)
C3 C 0.1048(5) 0.1707(2) 0.4202(1)
C4 C 0.0584(5) 0.3019(2) 0.4191(1)
N1 N 0.5238(5) 0.3276(1) 0.2590(1)
N2 N 1.1505(4) 0.2056(1) 0.0272(1)
C5 C 0.6733(6) 0.2221(2) 0.2484(1)
C6 C 0.7832(6) 0.1936(2) 0.2029(1)
C7 C 0.7522(5) 0.2773(1) 0.1655(1)
C8 C 0.5991(5) 0.3869(2) 0.1765(1)
C9 C 0.4887(5) 0.4071(2) 0.2229(1)
C10 C 0.8796(5) 0.2525(1) 0.1167(1)
C11 C 0.9791(5) 0.3449(2) 0.0857(1)
C12 C 1.1129(6) 0.3197(2) 0.0415(1)
C13 C 1.0530(6) 0.1147(2) 0.0555(1)
C14 C 0.9163(6) 0.1352(2) 0.0998(1)
D1 D 0.3675(88) 0.3605(18) 0.3106(10)
H1 H 0.8954(64) 0.1132(18) 0.1968(8)
H2 H 0.3705(57) 0.4840(17) 0.2322(7)
H3 H 0.8485(54) 0.0653(15) 0.1207(6)
H4 H 1.0860(54) 0.0336(16) 0.0429(6)
H5 H 0.5747(50) 0.4490(14) 0.1514(6)
H6 H 0.9605(54) 0.4279(16) 0.0973(7)
H7 H 0.6903(55) 0.1690(15) 0.2763(7)
H8 H 1.1983(55) 0.3760(15) 0.0167(7)
H9 H 1.2652(63) 0.1798(19) -0.0061(8)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
D 0.23
N 0.68
O 0.68
|
1100371.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 09:46:56 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177283 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100371.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_1100371
loop_
_publ_author_name
'Boche, Gernot'
'Boie, Christiane'
'Bosold, Ferdinand'
'Harms, Klaus'
'Marsch, Michael'
_publ_section_title
;
[(N-Lithio-N-mesitylsulfonyloxy-tert-butylcarbamate)~2~·(thf)~3~]:
Crystal Structure of a Nitrenoid
;
_journal_coden_ASTM ACIEAY
_journal_issue 1
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 115
_journal_page_last 117
_journal_paper_doi 10.1002/anie.199401151
_journal_volume 33
_journal_year 1994
_chemical_formula_sum 'C40 H64 Li2 N2 O13 S2'
_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 11.825(2)
_cell_length_b 21.268(8)
_cell_length_c 18.597(4)
_cod_database_code 1100371
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,y,1/2-z
5 -x,-y,-z
6 -1/2+x,-1/2+y,-1/2-z
7 -1/2-x,-1/2+y,z
8 x,-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.05742 0.15501 0.45083
O1 O 0.06811 0.15266 0.52692
O2 O 0.15502 0.14039 0.40906
O3 O -0.03906 0.10595 0.43452
N1 N -0.04732 0.09419 0.35598
C1 C 0.00025 0.22797 0.42434
C2 C -0.09226 0.25169 0.46446
C3 C -0.13659 0.30920 0.44480
H1 H -0.20116 0.32501 0.47034
C4 C -0.09261 0.34447 0.38929
C5 C -0.00147 0.32004 0.35163
H2 H 0.03018 0.34455 0.31324
C6 C 0.04555 0.26192 0.36659
C7 C -0.14576 0.21816 0.52642
H3 H -0.20681 0.24297 0.54520
H4 H -0.17431 0.17824 0.51057
H5 H -0.09021 0.21169 0.56333
C8 C -0.14207 0.40686 0.36872
H6 H -0.20394 0.41662 0.40022
H7 H -0.08518 0.43887 0.37273
H8 H -0.16883 0.40500 0.32003
C9 C 0.13919 0.24038 0.31714
H9 H 0.15418 0.27236 0.28198
H10 H 0.20624 0.23278 0.34491
H11 H 0.11691 0.20232 0.29328
C10 C -0.15173 0.10551 0.33263
O4 O -0.17544 0.09484 0.26890
O5 O -0.22713 0.12837 0.38023
C11 C -0.34433 0.14236 0.35883
C12 C -0.34666 0.19222 0.30178
H12 H -0.31396 0.17602 0.25831
H13 H -0.42338 0.20472 0.29279
H14 H -0.30386 0.22792 0.31783
C13 C -0.40279 0.08245 0.33611
H15 H -0.36941 0.06711 0.29245
H16 H -0.39490 0.05135 0.37319
H17 H -0.48156 0.09091 0.32822
C14 C -0.39634 0.16671 0.42760
H18 H -0.39483 0.13448 0.46373
H19 H -0.35364 0.20236 0.44389
H20 H -0.47315 0.17916 0.41884
Li1 Li 0.09021 0.05847 0.30671
O6 O 0.18501 0.00076 0.36249
C15 C 0.30474 0.01220 0.36713
H21 H 0.32381 0.05280 0.34811
H22 H 0.34575 -0.01946 0.34117
H23? H -0.31921 0.05648 0.13686
H24? H -0.34109 -0.00841 0.17255
C16 C 0.33233 0.01153 0.44288
H25? H -0.36028 0.05126 0.04026
H26 H 0.38878 -0.01991 0.45205
C17? C -0.34399 -0.01341 0.06030
H27? H -0.40274 0.01341 0.04218
H28? H -0.37171 -0.05566 0.06466
C18 C 0.23082 -0.00795 0.48321
H29 H 0.20370 0.02758 0.50998
H30 H 0.24354 -0.04206 0.51603
H31? H -0.21743 0.03378 -0.00095
H32? H -0.23247 -0.03702 -0.02269
C19 C 0.14744 -0.02593 0.42899
H33 H 0.14288 -0.07089 0.42540
H34 H 0.07395 -0.00984 0.44092
O7 O 0.00000 -0.01452 0.25000
C20 C -0.07749 -0.05410 0.28952
H35 H -0.15411 -0.04128 0.28079
H36 H -0.06278 -0.05088 0.34015
C21 C -0.05697 -0.11848 0.26710
H37 H -0.11200 -0.12984 0.23144
H38 H -0.06223 -0.14733 0.30666
Li1C Li -0.09021 0.05847 0.19329
N1C N 0.04732 0.09419 0.14402
O3C O 0.03906 0.10595 0.06548
S1C S -0.05742 0.15501 0.04917
O1C O -0.06811 0.15266 -0.02692
O2C O -0.15502 0.14039 0.09094
C1C C -0.00025 0.22797 0.07566
C2C C 0.09226 0.25169 0.03554
C3C C 0.13659 0.30920 0.05520
H1C H 0.20116 0.32501 0.02966
C4C C 0.09261 0.34447 0.11071
C5C C 0.00147 0.32004 0.14837
H2C H -0.03018 0.34455 0.18676
C6C C -0.04555 0.26192 0.13341
C9C C -0.13919 0.24038 0.18286
H9C H -0.15418 0.27236 0.21802
H10C H -0.20624 0.23278 0.15509
H11C H -0.11691 0.20232 0.20672
C8C C 0.14207 0.40686 0.13128
H6C H 0.20394 0.41662 0.09978
H7C H 0.08518 0.43887 0.12727
H8C H 0.16883 0.40500 0.17997
C7C C 0.14576 0.21816 -0.02642
H3C H 0.20681 0.24297 -0.04520
H4C H 0.17431 0.17824 -0.01057
H5C H 0.09021 0.21169 -0.06333
C10C C 0.15173 0.10551 0.16737
O4C O 0.17544 0.09484 0.23110
O6C O -0.18501 0.00076 0.13751
C15C C -0.30474 0.01220 0.13287
H21C H -0.32381 0.05280 0.15189
H22C H -0.34575 -0.01946 0.15883
C16C C -0.33233 0.01153 0.05712
H26C H -0.38878 -0.01991 0.04795
C18C C -0.23082 -0.00795 0.01679
H29C H -0.20370 0.02758 -0.00998
H30C H -0.24354 -0.04206 -0.01603
C19C C -0.14744 -0.02593 0.07101
H33C H -0.14288 -0.07089 0.07460
H34C H -0.07395 -0.00984 0.05908
C21C C 0.05697 -0.11848 0.23290
C20C C 0.07749 -0.05410 0.21048
H35C H 0.15411 -0.04128 0.21921
H36C H 0.06278 -0.05088 0.15985
H37C H 0.11200 -0.12984 0.26856
H38C H 0.06223 -0.14733 0.19334
O5C O 0.22713 0.12837 0.11977
C11C C 0.34433 0.14236 0.14117
C12C C 0.34666 0.19222 0.19822
H12C H 0.31396 0.17602 0.24169
H13C H 0.42338 0.20472 0.20721
H14C H 0.30386 0.22792 0.18217
C13C C 0.40279 0.08245 0.16389
H15C H 0.36941 0.06711 0.20755
H16C H 0.39490 0.05135 0.12681
H17C H 0.48156 0.09091 0.17178
C14C C 0.39634 0.16671 0.07240
H18C H 0.39483 0.13448 0.03627
H19C H 0.35364 0.20236 0.05611
H20C H 0.47315 0.17916 0.08116
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.08
N 0.68
O 0.68
S 1.02
|
1100372.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 09:46:56 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177283 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100372.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_1100372
loop_
_publ_author_name
'Boche, Gernot'
'Boie, Christiane'
'Bosold, Ferdinand'
'Harms, Klaus'
'Marsch, Michael'
_publ_section_title
;
[(N-Lithio-N-mesitylsulfonyloxy-tert-butylcarbamate)~2~·(thf)~3~]:
Crystal Structure of a Nitrenoid
;
_journal_coden_ASTM ACIEAY
_journal_issue 1
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 115
_journal_page_last 117
_journal_paper_doi 10.1002/anie.199401151
_journal_volume 33
_journal_year 1994
_chemical_formula_sum 'C12 H17 N O5 S'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 110.81(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.3700(1)
_cell_length_b 20.478(1)
_cell_length_c 8.103(1)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C12 H17 N1 O5 S1'
_cod_database_code 1100372
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.12324(15) 0.62017(6) -0.01732(16)
N1 N 0.34625(52) 0.56618(19) -0.06028(57)
H1 H 0.3908(58) 0.5380(23) 0.0239(63)
O1 O 0.10057(43) 0.56126(16) 0.06093(45)
O2 O 0.10179(42) 0.68189(15) 0.05102(45)
O3 O 0.30115(37) 0.62458(14) 0.00296(39)
O4 O 0.50198(46) 0.53120(17) -0.19758(43)
O5 O 0.39556(41) 0.63198(15) -0.25422(43)
C1 C 0.02767(55) 0.61713(22) -0.24471(63)
C2 C 0.02574(65) 0.67147(26) -0.34652(78)
H2 H 0.0781(59) 0.7057(24) -0.2996(64)
C3 C -0.05332(71) 0.66983(30) -0.52329(84)
H3 H -0.0584(58) 0.7043(24) -0.5866(65)
C4 C -0.13557(63) 0.61530(31) -0.60427(72)
C5 C -0.13205(72) 0.56081(28) -0.50053(86)
H4 H -0.1865(58) 0.5225(23) -0.5495(62)
C6 C -0.05219(64) 0.56165(27) -0.32134(77)
H5 H -0.0532(60) 0.5250(23) -0.2677(65)
C7 C -0.22511(75) 0.61442(30) -0.79995(74)
H6 H -0.27384(75) 0.57279(30) -0.83330(74)
H7 H -0.30116(75) 0.64812(30) -0.82817(74)
H8 H -0.15718(75) 0.62202(30) -0.86294(74)
C8 C 0.42591(63) 0.57565(26) -0.17622(64)
C9 C 0.46709(68) 0.65210(26) -0.38653(68)
C10 C 0.63316(72) 0.65910(32) -0.29296(79)
H9 H 0.64997(72) 0.69226(32) -0.20440(79)
H10 H 0.67464(72) 0.61845(32) -0.23773(79)
H11 H 0.68244(72) 0.67143(32) -0.37378(79)
C11 C 0.39381(83) 0.71607(29) -0.44870(85)
H12 H 0.42421(83) 0.74659(29) -0.35259(85)
H13 H 0.42337(83) 0.73234(29) -0.54291(85)
H14 H 0.28507(83) 0.71052(29) -0.49012(85)
C12 C 0.42656(94) 0.60249(31) -0.53370(75)
H15 H 0.47045(94) 0.61397(31) -0.62022(75)
H16 H 0.46505(94) 0.56078(31) -0.48357(75)
H17 H 0.31754(94) 0.60031(31) -0.58875(75)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
S 1.02
|
1100373.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-08 00:04:40 +0200 (Tue, 08 Mar 2016) $
#$Revision: 178000 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100373.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_1100373
loop_
_publ_author_name
'Boche, Gernot'
'Harms, Klaus'
'Marsch, Michael'
'M\"uller, Achim'
_publ_section_title
;
9-Bromo-9-[(bromomagnesium)methylene]fluorene--tetrahydrofuran (1/4)
structure of a MgBr/Br carbenoid
;
_journal_coden_ASTM JCCCAT
_journal_issue 11
_journal_name_full
;
Journal of the Chemical Society, Chemical Communications
;
_journal_page_first 1393
_journal_page_last 1394
_journal_paper_doi 10.1039/c39940001393
_journal_year 1994
_chemical_formula_sum 'C30 H40 Br2 Mg O4'
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 99.63(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.290(2)
_cell_length_b 19.368(4)
_cell_length_c 17.159(3)
_cod_original_sg_symbol_H-M 'C c'
_cod_original_formula_sum 'C30 H40 Br2 Mg1 O4'
_cod_database_code 1100373
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.00000 0.0176(1) 0.00000
Br2 Br 0.4829(2) -0.1005(1) 0.1942(1)
Mg1 Mg 0.2591(4) -0.0401(2) 0.1229(2)
C1 C 0.1165(10) -0.0701(5) 0.0133(6)
C2 C 0.0799(12) -0.1181(5) -0.0413(6)
C3 C -0.0255(10) -0.1223(5) -0.1180(6)
C4 C -0.1296(12) -0.0768(6) -0.1557(6)
C5 C -0.2118(13) -0.0938(7) -0.2295(7)
C6 C -0.1905(14) -0.1571(7) -0.2648(7)
C7 C -0.0846(14) -0.2031(7) -0.2286(7)
C8 C -0.0081(12) -0.1851(6) -0.1568(7)
C9 C 0.1104(11) -0.2233(5) -0.1040(7)
C10 C 0.1686(13) -0.2882(6) -0.1179(7)
C11 C 0.2801(14) -0.3131(6) -0.0586(7)
C12 C 0.3270(14) -0.2746(7) 0.0082(8)
C13 C 0.2697(13) -0.2108(6) 0.0178(7)
C14 C 0.1584(11) -0.1848(5) -0.0393(6)
O1 O 0.2475(8) 0.0449(3) 0.1923(4)
C15 C 0.2025(15) 0.1166(6) 0.1724(7)
C16 C 0.2999(17) 0.1586(6) 0.2323(9)
C17 C 0.3550(15) 0.1101(7) 0.3004(8)
C18 C 0.2788(17) 0.0434(6) 0.2773(7)
O2 O 0.1157(9) -0.0846(4) 0.1934(5)
C19 C -0.0280(15) -0.0612(7) 0.1934(10)
C20 C -0.0799(18) -0.0982(7) 0.2609(11)
C21 C -0.0015(20) -0.1627(9) 0.2655(11)
C22 C 0.1255(20) -0.1536(8) 0.2272(13)
O3 O 0.3791(8) 0.0218(4) 0.0550(4)
C23 C 0.3941(15) 0.0043(9) -0.0241(7)
C24 C 0.5431(18) 0.0348(8) -0.0357(9)
C25 C 0.6144(15) 0.0477(10) 0.0478(10)
C26 C 0.5085(14) 0.0621(8) 0.0915(8)
O4 O 0.6552(19) -0.2155(9) -0.0700(11)
C27 C 0.6845(24) -0.1669(8) 0.0029(10)
C28 C 0.7426(28) -0.2787(9) -0.0389(12)
C29 C 0.7611(22) -0.2755(10) 0.0413(11)
C30 C 0.7684(31) -0.2144(17) 0.0596(12)
H1 H -0.1453(12) -0.0344(6) -0.1318(6)
H2 H -0.2812(13) -0.0624(7) -0.2552(7)
H3 H -0.2482(14) -0.1689(7) -0.3134(7)
H4 H -0.0666(14) -0.2450(7) -0.2529(7)
H5 H 0.1351(13) -0.3135(6) -0.1641(7)
H6 H 0.3227(14) -0.3564(6) -0.0648(7)
H7 H 0.3996(14) -0.2925(7) 0.0478(8)
H8 H 0.3052(13) -0.1845(6) 0.0630(7)
H9 H 0.0996(15) 0.1238(6) 0.1766(7)
H10 H 0.2170(15) 0.1284(6) 0.1187(7)
H11 H 0.2457(17) 0.1971(6) 0.2506(9)
H12 H 0.3818(17) 0.1774(6) 0.2097(9)
H13 H 0.4612(15) 0.1045(7) 0.3066(8)
H14 H 0.3299(15) 0.1275(7) 0.3500(8)
H15 H 0.3417(17) 0.0041(6) 0.2959(7)
H16 H 0.1885(17) 0.0400(6) 0.2995(7)
H17 H -0.0907(15) -0.0723(7) 0.1432(10)
H18 H -0.0292(15) -0.0111(7) 0.2014(10)
H19 H -0.0557(18) -0.0720(7) 0.3102(11)
H20 H -0.1857(18) -0.1059(7) 0.2496(11)
H21 H -0.0645(20) -0.1992(9) 0.2390(11)
H22 H 0.0292(20) -0.1759(9) 0.3210(11)
H23 H 0.2154(20) -0.1585(8) 0.2658(13)
H24 H 0.1258(20) -0.1883(8) 0.1857(13)
H25 H 0.3146(15) 0.0244(9) -0.0620(7)
H26 H 0.3931(15) -0.0460(9) -0.0312(7)
H27 H 0.5991(18) 0.0019(8) -0.0620(9)
H28 H 0.5306(18) 0.0777(8) -0.0663(9)
H29 H 0.6695(15) 0.0068(10) 0.0691(10)
H30 H 0.6823(15) 0.0866(10) 0.0499(10)
H31 H 0.4864(14) 0.1116(8) 0.0899(8)
H32 H 0.5396(14) 0.0483(8) 0.1467(8)
H33 H 0.7418(24) -0.1263(8) -0.007(1)
H34 H 0.5938(24) -0.1521(8) 0.0199(10)
H35 H 0.6900(28) -0.3209(9) -0.0581(12)
H36 H 0.8375(28) -0.2788(9) -0.0568(12)
H37 H 0.6787(22) -0.2975(10) 0.0604(11)
H38 H 0.8510(22) -0.2995(10) 0.0646(11)
H39 H 0.8712(31) -0.2004(17) 0.0674(12)
H40 H 0.7347(31) -0.2093(17) 0.1105(12)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
Mg 1.12
O 0.68
|
1100374.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 05:33:16 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177610 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100374.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_1100374
loop_
_publ_author_name
'Elschenbroich, Christoph'
'Nowotny, Mathias'
'Behrendt, Andreas'
'Harms, Klaus'
'Wocadlo, Sigrid'
'Pebler, Juergen'
_publ_section_title
;
Pentakis(\h^1^-phosphinine)iron: Synthesis, Structure, and Mode of Formation
;
_journal_coden_ASTM JACSAT
_journal_issue 14
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 6217
_journal_page_last 6219
_journal_paper_doi 10.1021/ja00093a022
_journal_volume 116
_journal_year 1994
_chemical_formula_sum 'C25 H25 Fe P5'
_space_group_IT_number 13
_symmetry_cell_setting monoclinic
_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 102.11(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 16.010(3)
_cell_length_b 9.727(2)
_cell_length_c 16.193(3)
_cod_original_sg_symbol_H-M 'P 2/n'
_cod_original_formula_sum 'C25 H25 Fe1 P5'
_cod_database_code 1100374
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2-z
3 -x,-y,-z
4 -1/2+x,-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.25000 0.5378(2) 0.75000
P1 P 0.1473(1) 0.6255(2) 0.7998(1)
C1 C 0.1435(5) 0.6561(7) 0.9037(5)
C2 C 0.0668(5) 0.6885(8) 0.9300(5)
C3 C -0.0123(5) 0.7006(7) 0.8775(5)
C4 C -0.0232(5) 0.6881(8) 0.7900(5)
C5 C 0.0429(5) 0.6563(7) 0.7506(5)
P2 P 0.1733(1) 0.5455(2) 0.6234(1)
C6 C 0.1255(4) 0.6873(7) 0.5708(4)
C7 C 0.0852(5) 0.6869(8) 0.4868(4)
C8 C 0.0778(4) 0.5718(9) 0.4354(4)
C9 C 0.1130(5) 0.4465(8) 0.4644(4)
C10 C 0.1560(5) 0.4230(8) 0.5458(4)
P3 P 0.25000 0.3169(3) 0.75000
C11 C 0.1660(5) 0.2048(8) 0.7324(4)
C12 C 0.1732(6) 0.0618(9) 0.7343(5)
C13 C 0.25000 -0.0055(12) 0.75000
Fe2 Fe 0.25000 0.8073(2) 0.25000
P4 P 0.2039(1) 0.9134(2) 0.3486(1)
C14 C 0.2519(5) 0.9320(7) 0.4533(4)
C15 C 0.2145(5) 0.9985(8) 0.5132(5)
C16 C 0.1338(5) 1.0577(8) 0.4951(5)
C17 C 0.0855(5) 1.0580(8) 0.4148(5)
C18 C 0.1080(5) 0.9978(7) 0.3453(5)
P5 P 0.1208(1) 0.8047(2) 0.1774(1)
C19 C 0.0609(5) 0.9391(8) 0.1283(4)
C20 C -0.0231(5) 0.9299(8) 0.0898(4)
C21 C -0.0718(5) 0.8135(9) 0.0845(4)
C22 C -0.0356(5) 0.6909(9) 0.1202(5)
C23 C 0.0474(5) 0.6768(7) 0.1638(5)
P6 P 0.25000 0.5862(3) 0.25000
C24 C 0.2402(5) 0.4747(7) 0.1659(4)
C25 C 0.2411(5) 0.3326(8) 0.1741(5)
C26 C 0.25000 0.2661(11) 0.25000
H1 H 0.19560 0.65060 0.94560
H2 H 0.07010 0.70390 0.98920
H3 H -0.06130 0.71740 0.90160
H4 H -0.07930 0.70310 0.75610
H5 H 0.02900 0.64980 0.69020
H6 H 0.12860 0.77210 0.60160
H7 H 0.05910 0.77080 0.46300
H8 H 0.04820 0.57970 0.37760
H9 H 0.10740 0.37190 0.42480
H10 H 0.17650 0.33170 0.56070
H11 H 0.10960 0.24340 0.72080
H12 H 0.12210 0.00730 0.72360
H13 H 0.25000 -0.10420 0.75000
H14 H 0.30890 0.89690 0.47110
H15 H 0.24580 1.00260 0.57070
H16 H 0.11180 1.09920 0.53990
H17 H 0.03090 1.10260 0.40680
H18 H 0.06880 1.00350 0.29170
H19 H 0.08940 1.02560 0.12690
H20 H -0.05130 1.01160 0.06480
H21 H -0.13080 0.81620 0.05600
H22 H -0.07190 0.61120 0.11370
H23 H 0.06560 0.58900 0.18820
H24 H 0.23360 0.51320 0.11040
H25 H 0.23490 0.27780 0.12390
H26 H 0.25000 0.16740 0.25000
P1A* P 0.3527(1) 0.6255(2) 0.7002(1)
P2A* P 0.3267(1) 0.5455(2) 0.8766(1)
C11A* C 0.3340(5) 0.2048(8) 0.7676(4)
C12A* C 0.3268(6) 0.0618(9) 0.7657(5)
C1A* C 0.3565(5) 0.6561(7) 0.5963(5)
C5A* C 0.4571(5) 0.6563(7) 0.7494(5)
C6A* C 0.3745(4) 0.6873(7) 0.9292(4)
C10A* C 0.3440(5) 0.4230(8) 0.9542(4)
H11A* H 0.39040 0.24340 0.77920
H12A* H 0.37790 0.00730 0.77640
C2A* C 0.4332(5) 0.6885(8) 0.5700(5)
H1A* H 0.30440 0.65060 0.55440
C4A* C 0.5232(5) 0.6881(8) 0.7100(5)
H5A* H 0.47100 0.64980 0.80980
C7A* C 0.4148(5) 0.6869(8) 1.0132(4)
H6A* H 0.37140 0.77210 0.89840
C9A* C 0.3870(5) 0.4465(8) 1.0356(4)
H10A* H 0.32350 0.33170 0.93930
C3A* C 0.5123(5) 0.7006(7) 0.6225(5)
H2A* H 0.42990 0.70390 0.51080
H4A* H 0.57930 0.70310 0.74390
C8A* C 0.4222(4) 0.5718(9) 1.0646(4)
H7A* H 0.44090 0.77080 1.03700
H9A* H 0.39260 0.37190 1.07520
H3A* H 0.56130 0.71740 0.59840
H8A* H 0.45180 0.57970 1.12240
P4A P 0.2961(1) 0.9134(2) 0.1514(1)
P5A P 0.3792(1) 0.8047(2) 0.3226(1)
C24A C 0.2598(5) 0.4747(7) 0.3341(4)
C25A C 0.2589(5) 0.3326(8) 0.3259(5)
C14A C 0.2481(5) 0.9320(7) 0.0467(4)
C18A C 0.3920(5) 0.9978(7) 0.1547(5)
C19A C 0.4391(5) 0.9391(8) 0.3717(4)
C23A C 0.4526(5) 0.6768(7) 0.3362(5)
H24A H 0.26640 0.51320 0.38960
H25A H 0.26510 0.27780 0.37610
C15A C 0.2855(5) 0.9985(8) -0.0132(5)
H14A H 0.19110 0.89690 0.02890
C17A C 0.4145(5) 1.0580(8) 0.0852(5)
H18A H 0.43120 1.00350 0.20830
C20A C 0.5231(5) 0.9299(8) 0.4102(4)
H19A H 0.41060 1.02560 0.37310
C22A C 0.5356(5) 0.6909(9) 0.3798(5)
H23A H 0.43440 0.58900 0.31180
C16A C 0.3662(5) 1.0577(8) 0.0049(5)
H15A H 0.25420 1.00260 -0.07070
H17A H 0.46910 1.10260 0.09320
C21A C 0.5718(5) 0.8135(9) 0.4155(4)
H20A H 0.55130 1.01160 0.43520
H22A H 0.57190 0.61120 0.38630
H16A H 0.38820 1.09920 -0.03990
H21A H 0.63080 0.81620 0.44400
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Fe 1.34
P 1.05
|
1100375.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 22:30:18 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177574 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100375.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_1100375
loop_
_publ_author_name
'Boche, Gernot'
'Langlotz, Ira'
'Marsch, Michael'
'Harms, Klaus'
_publ_section_title
;
X-Ray Crystal Structures of the Enolate oftert-Butyl \a-Cyanoacetate with
Li^+^ or Protonated 1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU-H^+^) as Gegenion.
N--H Hydrogen Bridge from DBU-H^+^ to the Enolate Oxygen Atom
;
_journal_coden_ASTM CHBEAM
_journal_issue 10
_journal_name_full 'Chemische Berichte'
_journal_page_first 2059
_journal_page_last 2064
_journal_paper_doi 10.1002/cber.19941271031
_journal_volume 127
_journal_year 1994
_chemical_formula_sum 'C26 H52 Li2 N6 O4'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 101.22(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.058(1)
_cell_length_b 22.570(2)
_cell_length_c 8.392(1)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1100375
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.10935(15) 0.60380(6) 0.24488(16)
O2 O 0.30970(15) 0.66584(6) 0.25204(16)
N1 N 0.08302(21) 0.52810(8) -0.14342(21)
N2 N -0.22910(19) 0.60930(8) 0.03166(21)
N3 N -0.21317(19) 0.56768(8) 0.36903(20)
C1 C 0.20990(23) 0.62404(9) 0.17730(25)
C2 C 0.23764(25) 0.60836(9) 0.02587(26)
H1 H 0.3061(23) 0.62955(98) -0.0138(25)
C3 C 0.15225(23) 0.56501(9) -0.06639(25)
C4 C 0.29454(24) 0.69302(9) 0.40677(24)
C5 C 0.43149(32) 0.73346(12) 0.44256(33)
H2 H 0.4345(24) 0.76310(95) 0.3570(26)
H3 H 0.5260(26) 0.7109(10) 0.4608(28)
H4 H 0.4262(25) 0.75641(93) 0.5370(28)
C6 C 0.30493(35) 0.64702(12) 0.54019(31)
H5 H 0.2187(24) 0.6237(10) 0.5292(25)
H6 H 0.3037(24) 0.66742(94) 0.6496(29)
H7 H 0.3928(26) 0.6196(10) 0.5356(27)
C7 C 0.15094(31) 0.72905(12) 0.38384(33)
H8 H 0.1474(26) 0.7599(10) 0.2925(29)
H9 H 0.0636(29) 0.7042(11) 0.3628(28)
H10 H 0.1447(25) 0.75241(95) 0.4819(28)
C8 C -0.32669(32) 0.63194(13) 0.14012(35)
H11 H -0.4223(29) 0.6477(10) 0.0776(28)
H12 H -0.2719(28) 0.6694(11) 0.2002(30)
C9 C -0.35416(27) 0.58568(13) 0.26089(32)
H13 H -0.3971(26) 0.5468(11) 0.2013(28)
H14 H -0.4302(28) 0.6007(10) 0.3300(29)
C10 C -0.16714(36) 0.65903(14) -0.04472(41)
H15 H -0.2510(27) 0.6842(11) -0.1103(29)
H16 H -0.1053(28) 0.6421(10) -0.1187(29)
H17 H -0.1081(30) 0.6877(11) 0.0419(32)
C11 C -0.31161(38) 0.57030(16) -0.09424(36)
H18 H -0.2442(27) 0.5547(10) -0.1633(29)
H19 H -0.3886(29) 0.5949(11) -0.1647(32)
H20 H -0.3571(27) 0.5358(11) -0.0406(28)
C12 C -0.16213(38) 0.61366(14) 0.49143(36)
H21 H -0.1428(25) 0.6529(11) 0.4350(27)
H22 H -0.0714(31) 0.5970(11) 0.5599(34)
H23 H -0.2447(25) 0.6235(11) 0.5595(27)
C13 C -0.24016(42) 0.51321(14) 0.45438(42)
H24 H -0.1455(32) 0.5008(12) 0.5272(34)
H25 H -0.3287(28) 0.5197(11) 0.5146(30)
H26 H -0.2698(29) 0.4825(12) 0.3703(31)
Li1 Li -0.06640(38) 0.55853(14) 0.19598(40)
Li1B* Li 0.06640(38) 0.44147(14) -0.19598(40)
O1B* O -0.10935(15) 0.39620(6) -0.24488(16)
C1B* C -0.20990(23) 0.37596(9) -0.17730(25)
O2B* O -0.30970(15) 0.33416(6) -0.25204(16)
C4B* C -0.29454(24) 0.30698(9) -0.40677(24)
C5B* C -0.43149(32) 0.26654(12) -0.44256(33)
H2B* H -0.4345(24) 0.23690(95) -0.3570(26)
H3B* H -0.5260(26) 0.2891(10) -0.4608(28)
H4B* H -0.4262(25) 0.24359(93) -0.5370(28)
C6B* C -0.30493(35) 0.35298(12) -0.54019(31)
H5B* H -0.2187(24) 0.3763(10) -0.5292(25)
H6B* H -0.3037(24) 0.33258(94) -0.6496(29)
H7B* H -0.3928(26) 0.3804(10) -0.5356(27)
C7B* C -0.15094(31) 0.27095(12) -0.38384(33)
H8B* H -0.1474(26) 0.2401(10) -0.2925(29)
H9B* H -0.0636(29) 0.2958(11) -0.3628(28)
H10B* H -0.1447(25) 0.24759(95) -0.4819(28)
C2B* C -0.23764(25) 0.39164(9) -0.02587(26)
H1B* H -0.3061(23) 0.37045(98) 0.0138(25)
C3B* C -0.15225(23) 0.43499(9) 0.06639(25)
N1B* N -0.08302(21) 0.47190(8) 0.14342(21)
N2B* N 0.22910(19) 0.39070(8) -0.03166(21)
C8B* C 0.32669(32) 0.36806(13) -0.14012(35)
H11B* H 0.4223(29) 0.3523(10) -0.0776(28)
H12B* H 0.2719(28) 0.3306(11) -0.2002(30)
C9B* C 0.35416(27) 0.41432(13) -0.26089(32)
N3B* N 0.21317(19) 0.43232(8) -0.36903(20)
C12B* C 0.16213(38) 0.38634(14) -0.49143(36)
H21B* H 0.1428(25) 0.3471(11) -0.4350(27)
H22B* H 0.0714(31) 0.4030(11) -0.5599(34)
H23B* H 0.2447(25) 0.3765(11) -0.5595(27)
C13B* C 0.24016(42) 0.48679(14) -0.45438(42)
H24B* H 0.1455(32) 0.4992(12) -0.5272(34)
H25B* H 0.3287(28) 0.4803(11) -0.5146(30)
H26B* H 0.2698(29) 0.5175(12) -0.3703(31)
H13B* H 0.3971(26) 0.4532(11) -0.2013(28)
H14B* H 0.4302(28) 0.3993(10) -0.3300(29)
C10B* C 0.16714(36) 0.34097(14) 0.04472(41)
H15B* H 0.2510(27) 0.3158(11) 0.1103(29)
H16B* H 0.1053(28) 0.3579(10) 0.1187(29)
H17B* H 0.1081(30) 0.3123(11) -0.0419(32)
C11B* C 0.31161(38) 0.42970(16) 0.09424(36)
H18B* H 0.2442(27) 0.4453(10) 0.1633(29)
H19B* H 0.3886(29) 0.4051(11) 0.1647(32)
H20B* H 0.3571(27) 0.4642(11) 0.0406(28)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.09
N 0.68
O 0.68
|
1100376.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 22:30:18 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177574 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100376.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_1100376
loop_
_publ_author_name
'Boche, Gernot'
'Langlotz, Ira'
'Marsch, Michael'
'Harms, Klaus'
_publ_section_title
;
X-Ray Crystal Structures of the Enolate oftert-Butyl \a-Cyanoacetate with
Li^+^ or Protonated 1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU-H^+^) as Gegenion.
N--H Hydrogen Bridge from DBU-H^+^ to the Enolate Oxygen Atom
;
_journal_coden_ASTM CHBEAM
_journal_issue 10
_journal_name_full 'Chemische Berichte'
_journal_page_first 2059
_journal_page_last 2064
_journal_paper_doi 10.1002/cber.19941271031
_journal_volume 127
_journal_year 1994
_chemical_formula_sum 'C16 H27 N3 O2'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 116.23(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.687(2)
_cell_length_b 12.462(1)
_cell_length_c 12.853(2)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100376
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.14137 0.81645 0.42902
O2 O 0.08979 0.69981 0.27964
N1 N -0.11534 0.78231 0.51464
C1 C 0.06570 0.74925 0.36296
C2 C -0.04743 0.71480 0.36232
C3 C -0.08468 0.75245 0.44536
C4 C 0.19818 0.72978 0.25807
C5 C 0.18225 0.65646 0.15808
C6 C 0.32306 0.70628 0.36230
C7 C 0.18778 0.84609 0.22182
N2 N 0.30123 1.06469 0.76527
N3 N 0.24297 0.96109 0.60205
C8 C 0.42845 1.08456 0.77024
C9 C 0.41991 1.08322 0.64986
C10 C 0.36080 0.97937 0.59129
C11 C 0.21772 1.00302 0.68304
C12 C 0.09252 0.97605 0.68132
C13 C 0.10655 0.90172 0.78102
C14 C 0.14842 0.95639 0.89773
C15 C 0.27458 1.01594 0.94148
C16 C 0.27759 1.10436 0.86176
H1 H -0.09932 0.66538 0.30314
H2 H 0.18762 0.91597 0.55341
H3 H 0.33195 0.75475 0.42470
H4 H 0.39589 0.72170 0.34536
H5 H 0.32565 0.63046 0.37689
H6 H 0.19611 0.89545 0.29129
H7 H 0.25023 0.86215 0.19406
H8 H 0.10685 0.85523 0.16308
H9 H 0.25143 0.67458 0.13275
H10 H 0.10743 0.67850 0.09327
H11 H 0.19198 0.57606 0.18708
H12 H 0.48752 1.02557 0.82276
H13 H 0.45603 1.15343 0.81145
H14 H 0.36146 1.14451 0.60091
H15 H 0.51201 1.09032 0.65530
H16 H 0.42502 0.91835 0.63157
H17 H 0.33468 0.98322 0.50518
H18 H 0.04120 0.93788 0.60508
H19 H 0.04821 1.03906 0.68588
H20 H 0.16853 0.84588 0.78428
H21 H 0.02352 0.86720 0.75775
H22 H 0.08166 1.00941 0.88906
H23 H 0.15234 0.89984 0.95570
H24 H 0.29159 1.04921 1.01665
H25 H 0.35048 0.96492 0.95892
H26 H 0.34740 1.15651 0.90416
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100377.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-26 15:52:28 +0200 (Fri, 26 Feb 2016) $
#$Revision: 177013 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100377.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_1100377
loop_
_publ_author_name
'Koert, Ulrich'
'Stein, Matthias'
'Harms, Klaus'
_publ_section_title
;
A Convergent Synthesis of 2,5-trans-Linked Oligo (tetrahydrofuran)s:
Potential Building Blocks for a Polyether Helix with Ion Channel Activity
;
_journal_coden_ASTM ACIEAY
_journal_issue 11
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 1180
_journal_page_last 1182
_journal_paper_doi 10.1002/anie.199411801
_journal_volume 33
_journal_year 1994
_chemical_formula_sum 'C25 H32 O4 Si'
_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 109.12(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.555(2)
_cell_length_b 7.983(2)
_cell_length_c 14.936(3)
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C25 H32 O4 Si1'
_cod_database_code 1100377
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
Si1 Si 0.39809(8) 0.57449(13) 0.67564(6)
O1 O 0.9625(2) 0.6136(4) 0.9941(2)
O2 O 1.0538(3) 0.5861(5) 1.1489(2)
O3 O 0.7840(2) 0.6697(4) 0.8069(2)
O4 O 0.5368(2) 0.6241(3) 0.6559(2)
C1 C 1.0659(4) 0.5746(6) 1.0720(3)
C2 C 1.1843(4) 0.5244(7) 1.0461(3)
H1 H 1.2219(4) 0.4204(7) 1.0771(3)
H2 H 1.2530(4) 0.6105(7) 1.0639(3)
C3 C 1.1307(4) 0.5026(6) 0.9394(3)
H3 H 1.1952(4) 0.5405(6) 0.9102(3)
H4 H 1.1080(4) 0.3866(6) 0.9222(3)
C4 C 1.0067(4) 0.6123(6) 0.9108(2)
H5 H 1.0326(4) 0.7263(6) 0.8997(2)
C5 C 0.8954(3) 0.5568(6) 0.8266(3)
H6 H 0.8664(3) 0.4447(6) 0.8383(3)
C6 C 0.9364(4) 0.5522(7) 0.7375(3)
H7 H 1.0145(4) 0.6218(7) 0.7450(3)
H8 H 0.9560(4) 0.4386(7) 0.7231(3)
C7 C 0.8149(4) 0.6205(7) 0.6610(3)
H9 H 0.7514(4) 0.5320(7) 0.6327(3)
H10 H 0.8404(4) 0.6763(7) 0.6118(3)
C8 C 0.7567(4) 0.7437(6) 0.7144(3)
H11 H 0.8048(4) 0.8504(6) 0.7208(3)
C9 C 0.6089(4) 0.7753(6) 0.6724(3)
H12 H 0.5796(4) 0.8444(6) 0.7154(3)
H13 H 0.5907(4) 0.8357(6) 0.6132(3)
C10 C 0.3764(4) 0.7082(5) 0.7729(2)
C11 C 0.4788(5) 0.7177(7) 0.8603(3)
H14 H 0.5590(5) 0.6613(7) 0.8688(3)
C12 C 0.4624(6) 0.8105(8) 0.9346(3)
H15 H 0.5313(6) 0.8155(8) 0.9924(3)
C13 C 0.3443(6) 0.8949(7) 0.9226(3)
H16 H 0.3332(6) 0.9557(7) 0.9726(3)
C14 C 0.2432(5) 0.8898(6) 0.8374(3)
H17 H 0.1635(5) 0.9470(6) 0.8292(3)
C15 C 0.2605(4) 0.7990(5) 0.7635(3)
H18 H 0.1921(4) 0.7987(5) 0.7053(3)
C16 C 0.2557(3) 0.6022(5) 0.5621(2)
C17 C 0.2834(4) 0.6455(5) 0.4807(2)
H19 H 0.3708(4) 0.6732(5) 0.4851(2)
C18 C 0.1840(5) 0.6486(6) 0.3928(3)
H20 H 0.2050(5) 0.6788(6) 0.3392(3)
C19 C 0.0551(4) 0.6072(7) 0.3850(3)
H21 H -0.0114(4) 0.6075(7) 0.3259(3)
C20 C 0.0242(4) 0.5657(8) 0.4636(3)
H22 H -0.0638(4) 0.5394(8) 0.4584(3)
C21 C 0.1230(3) 0.5625(7) 0.5513(3)
H23 H 0.1004(3) 0.5330(7) 0.6044(3)
C22 C 0.4136(4) 0.3453(5) 0.7076(3)
C23 C 0.3016(6) 0.2946(8) 0.7459(5)
H24 H 0.2164(7) 0.3082(70) 0.6971(13)
H25 H 0.3049(36) 0.3641(49) 0.7990(26)
H26 H 0.3131(34) 0.1795(23) 0.7656(39)
C24 C 0.4031(7) 0.2406(8) 0.6199(4)
H27 H 0.4751(29) 0.2693(43) 0.5968(20)
H28 H 0.3189(22) 0.2628(46) 0.5715(13)
H29 H 0.4085(49) 0.1238(8) 0.6361(9)
C25 C 0.5473(6) 0.3069(8) 0.7831(4)
H30 H 0.6191(6) 0.3356(59) 0.7598(14)
H31 H 0.5519(21) 0.1896(14) 0.7982(26)
H32 H 0.5554(23) 0.3711(48) 0.8391(13)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Si 1.20
|
1100378.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 10:24:18 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176938 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100378.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_1100378
loop_
_publ_author_name
'Hoffmann, Reinhard W.'
'St\"urmer, Rainer'
'Harms, Klaus'
_publ_section_title
;
A phenyl-assisted asymmetric iodolactonisation reaction
;
_journal_coden_ASTM TELEAY
_journal_issue 34
_journal_name_full 'Tetrahedron Letters'
_journal_page_first 6263
_journal_page_last 6266
_journal_paper_doi 10.1016/s0040-4039(00)73407-1
_journal_volume 35
_journal_year 1994
_chemical_formula_sum 'C13 H15 I O3'
_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 8.010(1)
_cell_length_b 14.740(2)
_cell_length_c 22.811(2)
_cod_original_formula_sum 'C13 H15 I1 O3'
_cod_database_code 1100378
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,z
3 x,1/2-y,1/2+z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-z
7 -x,-1/2+y,-1/2-z
8 -1/2+x,y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.0253(8) 0.3902(4) 0.0413(3)
C2 C 0.1975(7) 0.4351(4) 0.0968(3)
H1 H 0.2038(7) 0.4157(4) 0.1373(3)
H2 H 0.2658(7) 0.4889(4) 0.0917(3)
C3 C 0.2538(7) 0.3591(3) 0.0554(2)
C4 C 0.3650(8) 0.3937(5) 0.0057(3)
H3 H 0.3919(48) 0.3444(8) -0.0201(11)
H4 H 0.4659(26) 0.4184(28) 0.0218(3)
H5 H 0.3070(23) 0.4400(22) -0.0158(13)
C5 C 0.3321(7) 0.2751(3) 0.0832(3)
H6 H 0.3497(7) 0.2326(3) 0.0508(3)
C6 C 0.5030(7) 0.2874(4) 0.1113(3)
H7 H 0.5757(7) 0.3076(4) 0.0793(3)
C7 C 0.5777(11) 0.1985(4) 0.1317(3)
H8 H 0.5799(61) 0.1563(12) 0.0996(7)
H9 H 0.5111(37) 0.1741(18) 0.1629(15)
H10 H 0.6894(24) 0.2087(7) 0.1455(21)
C8 C 0.5168(7) 0.3610(4) 0.1575(2)
C9 C 0.5948(8) 0.4434(4) 0.1445(3)
H11 H 0.6395(8) 0.4532(4) 0.1074(3)
C10 C 0.6055(9) 0.5097(5) 0.1864(4)
H12 H 0.6572(9) 0.5644(5) 0.1772(4)
C11 C 0.5412(11) 0.4970(6) 0.2417(4)
H13 H 0.5470(11) 0.5431(6) 0.2695(4)
C12 C 0.4696(10) 0.4166(6) 0.2551(3)
H14 H 0.4262(10) 0.4074(6) 0.2924(3)
C13 C 0.4599(8) 0.3485(5) 0.2145(3)
H15 H 0.4145(8) 0.2928(5) 0.2252(3)
I1 I 0.15192(6) 0.20899(3) 0.14080(2)
O1 O 0.0271(5) 0.4525(3) 0.0799(2)
O2 O 0.0969(5) 0.3327(3) 0.0275(2)
O3 O -0.1624(5) 0.3865(3) 0.0222(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
O 0.68
|
1100379.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 10:34:56 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176942 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100379.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_1100379
loop_
_publ_author_name
'Reetz, Manfred T.'
'R\"ohrig, Dirk'
'Harms, Klaus'
'Frenking, Gernot'
_publ_section_title
;
Stereoselective synthesis of \b-amino hydroxylamines
;
_journal_coden_ASTM TELEAY
_journal_issue 47
_journal_name_full 'Tetrahedron Letters'
_journal_page_first 8765
_journal_page_last 8768
_journal_paper_doi 10.1016/s0040-4039(00)78492-9
_journal_volume 35
_journal_year 1994
_chemical_formula_sum 'C26 H28 N2 O2'
_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 8
_cell_length_a 10.310(2)
_cell_length_b 18.718(2)
_cell_length_c 23.545(4)
_cod_database_code 1100379
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.3746(7) 0.2949(4) 0.4923(3)
O2 O 0.5127(5) 0.3212(3) 0.4235(2)
N1 N 0.6173(7) 0.2861(4) 0.3916(3)
N2 N 0.3931(6) 0.2009(3) 0.3443(2)
C1 C 0.460(1) 0.2753(5) 0.4620(4)
C2 C 0.5248(8) 0.2034(4) 0.4572(3)
H1 H 0.4612(8) 0.1652(4) 0.4563(3)
H2 H 0.5840(8) 0.1954(4) 0.4885(3)
C3 C 0.5973(7) 0.2083(4) 0.4013(3)
H3 H 0.6821(7) 0.1854(4) 0.4058(3)
C4 C 0.7377(8) 0.3133(5) 0.4172(4)
H4 H 0.8109(8) 0.2910(23) 0.3993(17)
H5 H 0.7383(26) 0.3025(27) 0.4571(6)
H6 H 0.7425(28) 0.3641(7) 0.4120(21)
C5 C 0.5275(8) 0.1735(4) 0.3523(3)
H7 H 0.5177(8) 0.1232(4) 0.3629(3)
C6 C 0.6086(8) 0.1732(4) 0.2970(3)
H8 H 0.5512(8) 0.1655(4) 0.2649(3)
H9 H 0.6491(8) 0.2196(4) 0.2922(3)
C7 C 0.8385(8) 0.1294(4) 0.3157(2)
C8 C 0.9300(5) 0.0748(6) 0.3160(3)
C9 C 0.8959(8) 0.0068(4) 0.2976(3)
C10 C 0.7705(9) -0.0067(3) 0.2788(3)
C11 C 0.6790(6) 0.0479(4) 0.2785(2)
C12 C 0.7130(7) 0.1159(3) 0.2969(3)
H10 H 0.8621(12) 0.1766(4) 0.3285(4)
H11 H 1.0171(6) 0.0841(8) 0.3290(4)
H12 H 0.9594(11) -0.0311(6) 0.2978(4)
H13 H 0.7468(14) -0.0539(4) 0.2660(4)
H14 H 0.5919(7) 0.0385(7) 0.2655(4)
C13 C 0.3845(7) 0.2637(4) 0.3061(3)
H15 H 0.4050(7) 0.2493(4) 0.2675(3)
H16 H 0.4474(7) 0.2993(4) 0.3178(3)
C14 C 0.2011(7) 0.3220(3) 0.3585(2)
C15 C 0.0763(7) 0.3500(3) 0.3603(3)
C16 C 0.0010(5) 0.3517(3) 0.3114(4)
C17 C 0.0505(7) 0.3253(3) 0.2606(3)
C18 C 0.1753(7) 0.2973(3) 0.2588(2)
C19 C 0.2506(4) 0.2956(3) 0.3077(3)
H17 H 0.2534(10) 0.3208(5) 0.3925(3)
H18 H 0.0420(11) 0.3683(4) 0.3956(4)
H19 H -0.0856(5) 0.3711(4) 0.3126(6)
H20 H -0.0018(10) 0.3265(5) 0.2266(4)
H21 H 0.2096(11) 0.2790(5) 0.2235(3)
C20 C 0.3063(8) 0.1430(4) 0.3230(3)
H22 H 0.3504(8) 0.1168(4) 0.2931(3)
H23 H 0.2289(8) 0.1642(4) 0.3067(3)
C21 C 0.2901(5) 0.0189(4) 0.3637(2)
C22 C 0.2463(6) -0.0280(2) 0.4053(3)
C23 C 0.1799(6) -0.0021(4) 0.4523(3)
C24 C 0.1573(5) 0.0708(4) 0.4579(2)
C25 C 0.2010(6) 0.1177(3) 0.4164(3)
C26 C 0.2675(5) 0.0918(3) 0.3693(2)
H24 H 0.3362(7) 0.0010(6) 0.3311(3)
H25 H 0.2621(9) -0.0786(3) 0.4014(5)
H26 H 0.1495(8) -0.0347(6) 0.4812(3)
H27 H 0.1112(7) 0.0888(6) 0.4906(3)
H28 H 0.1853(9) 0.1683(3) 0.4202(5)
O3 O 0.2358(6) 0.1792(3) -0.0023(3)
O4 O 0.1816(5) 0.2380(3) 0.0768(3)
N3 N 0.0633(7) 0.2678(3) 0.1040(3)
N4 N 0.0106(6) 0.1056(3) 0.1107(3)
C27 C 0.1555(10) 0.2060(5) 0.0260(5)
C28 C 0.0107(8) 0.2105(5) 0.0161(3)
H29 H -0.0233(8) 0.1654(5) 0.0023(3)
H30 H -0.0100(8) 0.2477(5) -0.0111(3)
C29 C -0.0431(7) 0.2282(4) 0.0747(3)
H31 H -0.1166(7) 0.2609(4) 0.0699(3)
C30 C 0.0658(9) 0.3433(4) 0.0891(4)
H32 H 0.1465(26) 0.3639(8) 0.1012(23)
H33 H -0.0047(36) 0.3674(7) 0.1076(20)
H34 H 0.0572(58) 0.3484(4) 0.0487(5)
C31 C -0.0904(8) 0.1630(4) 0.1070(3)
H35 H -0.1606(8) 0.1429(4) 0.0840(3)
C32 C -0.1524(7) 0.1823(5) 0.1645(3)
H36 H -0.1653(7) 0.1389(5) 0.1863(3)
H37 H -0.0934(7) 0.2127(5) 0.1855(3)
C33 C -0.3880(7) 0.1831(3) 0.1364(2)
C34 C -0.5071(5) 0.2171(4) 0.1302(2)
C35 C -0.5206(5) 0.2884(4) 0.1454(2)
C36 C -0.4149(8) 0.3259(3) 0.1668(2)
C37 C -0.2958(6) 0.2920(4) 0.1730(2)
C38 C -0.2824(5) 0.2206(4) 0.1578(2)
H38 H -0.3787(11) 0.1336(3) 0.1259(3)
H39 H -0.5804(7) 0.1910(6) 0.1153(3)
H40 H -0.6032(7) 0.3120(6) 0.1410(4)
H41 H -0.4243(12) 0.3754(3) 0.1773(4)
H42 H -0.2225(8) 0.3180(5) 0.1879(3)
C39 C 0.0968(7) 0.1128(4) 0.1611(3)
H43 H 0.0473(7) 0.1033(4) 0.1953(3)
H44 H 0.1291(7) 0.1614(4) 0.1633(3)
C40 C 0.2343(6) 0.0161(3) 0.2038(2)
C41 C 0.3400(7) -0.0299(3) 0.2030(3)
C42 C 0.4228(5) -0.0309(3) 0.1564(4)
C43 C 0.3997(6) 0.0141(4) 0.1106(3)
C44 C 0.2940(7) 0.0602(3) 0.1114(2)
C45 C 0.2113(5) 0.0612(3) 0.1580(3)
H45 H 0.1769(8) 0.0168(5) 0.2362(3)
H46 H 0.3560(11) -0.0612(4) 0.2349(3)
H47 H 0.4962(7) -0.0629(4) 0.1559(5)
H48 H 0.4572(8) 0.0134(6) 0.0782(3)
H49 H 0.278(1) 0.0915(4) 0.0796(3)
C46 C -0.0507(8) 0.0343(4) 0.1108(3)
H50 H -0.1175(8) 0.0329(4) 0.1397(3)
H51 H 0.0140(8) -0.0014(4) 0.1203(3)
C47 C -0.0363(4) 0.0201(3) 0.0046(4)
C48 C -0.0910(8) 0.0026(3) -0.0475(3)
C49 C -0.2197(9) -0.0192(3) -0.0504(3)
C50 C -0.2938(5) -0.0233(3) -0.0012(4)
C51 C -0.2391(6) -0.0058(3) 0.0509(3)
C52 C -0.1104(7) 0.0159(3) 0.0538(2)
H52 H 0.0531(5) 0.0352(5) 0.0066(5)
H53 H -0.0395(12) 0.0054(5) -0.0817(3)
H54 H -0.2577(13) -0.0313(5) -0.0866(3)
H55 H -0.3832(5) -0.0384(5) -0.0032(6)
H56 H -0.2905(10) -0.0086(5) 0.0851(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100380.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 10:28:54 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176940 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100380.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_1100380
loop_
_publ_author_name
'Reetz, Manfred T.'
'Kayser, Frank'
'Harms, Klaus'
_publ_section_title
;
Stereoselective synthesis of \b-amino nitriles and 1,3-diamines
;
_journal_coden_ASTM TELEAY
_journal_issue 47
_journal_name_full 'Tetrahedron Letters'
_journal_page_first 8769
_journal_page_last 8772
_journal_paper_doi 10.1016/s0040-4039(00)78493-0
_journal_volume 35
_journal_year 1994
_chemical_formula_sum 'C27 H30 N2'
_space_group_IT_number 5
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'C 2y'
_symmetry_space_group_name_H-M 'C 1 2 1'
_cell_angle_alpha 90
_cell_angle_beta 96.73(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 33.466(4)
_cell_length_b 6.977(1)
_cell_length_c 9.890(2)
_cod_original_sg_symbol_H-M 'C 2'
_cod_database_code 1100380
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,-z
4 1/2-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
N1 N 0.34426(4) 0.39680 1.06283(14)
N2 N 0.41303(3) 0.1248(3) 0.76120(11)
C1 C 0.34642(5) 0.3461(3) 0.9540(2)
C2 C 0.34818(4) 0.2782(3) 0.81452(13)
H1 H 0.36179(4) 0.3755(3) 0.76877(13)
C3 C 0.37367(4) 0.0900(3) 0.80727(13)
H2 H 0.35925(4) 0.0137(3) 0.73696(13)
C4 C 0.37634(5) -0.0357(3) 0.93576(14)
H3 H 0.38690(5) 0.0420(3) 1.01174(14)
C5 C 0.33486(5) -0.1076(4) 0.9606(2)
H4 H 0.3231(4) -0.1749(15) 0.8811(8)
H5 H 0.3177(3) -0.0032(14) 0.9796(12)
H6 H 0.3380(5) -0.1937(14) 1.0368(8)
C6 C 0.40433(6) -0.2048(4) 0.9239(2)
H7 H 0.3953(4) -0.2712(19) 0.8409(7)
H8 H 0.4026(4) -0.2888(18) 0.9999(9)
H9 H 0.4317(2) -0.1649(22) 0.9225(12)
C7 C 0.30533(5) 0.2652(4) 0.7371(2)
H10 H 0.29001(5) 0.1797(4) 0.7869(2)
H11 H 0.30665(5) 0.2111(4) 0.6485(2)
C8 C 0.28414(4) 0.4558(4) 0.72133(14)
C9 C 0.25519(5) 0.5074(4) 0.8033(2)
H12 H 0.24896(5) 0.4216(4) 0.8738(2)
C10 C 0.23534(5) 0.6811(4) 0.7864(2)
H13 H 0.21539(5) 0.7159(4) 0.8442(2)
C11 C 0.24386(5) 0.8048(4) 0.6867(2)
H14 H 0.22952(5) 0.9237(4) 0.6734(2)
C12 C 0.27296(5) 0.7591(4) 0.6045(2)
H15 H 0.27930(5) 0.8471(4) 0.5355(2)
C13 C 0.29304(5) 0.5850(4) 0.62245(14)
H16 H 0.31331(5) 0.5530(4) 0.56513(14)
C14 C 0.40974(5) 0.1760(3) 0.61683(14)
H17 H 0.43553(5) 0.2182(3) 0.59509(14)
H18 H 0.39107(5) 0.2800(3) 0.59937(14)
C15 C 0.39586(5) 0.0094(4) 0.52737(13)
C16 C 0.41677(6) -0.1631(4) 0.53920(14)
H19 H 0.43991(6) -0.1739(4) 0.60596(14)
C17 C 0.40493(7) -0.3169(4) 0.4564(2)
H20 H 0.41975(7) -0.4349(4) 0.4652(2)
C18 C 0.37208(7) -0.3028(5) 0.3607(2)
H21 H 0.36364(7) -0.4104(5) 0.3039(2)
C19 C 0.35091(6) -0.1355(5) 0.3483(2)
H22 H 0.32781(6) -0.1252(5) 0.2813(2)
C20 C 0.36256(5) 0.0210(4) 0.4303(2)
H23 H 0.34779(5) 0.1391(4) 0.4205(2)
C21 C 0.43847(5) 0.2567(4) 0.8484(2)
H24 H 0.43825(5) 0.2177(4) 0.9414(2)
H25 H 0.42758(5) 0.3840(4) 0.8390(2)
C22 C 0.48149(5) 0.2603(4) 0.81681(14)
C23 C 0.50184(5) 0.4317(4) 0.81176(15)
H26 H 0.48835(5) 0.5491(4) 0.82915(15)
C24 C 0.54150(6) 0.4358(4) 0.7851(2)
H27 H 0.55523(6) 0.5562(4) 0.7812(2)
C25 C 0.56113(6) 0.2698(5) 0.7605(2)
H28 H 0.58858(6) 0.2737(5) 0.7413(2)
C26 C 0.54142(5) 0.0972(4) 0.7649(2)
H29 H 0.55510(5) -0.0199(4) 0.7482(2)
C27 C 0.50189(5) 0.0922(4) 0.7935(2)
H30 H 0.48816(5) -0.0281(4) 0.7972(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
|
1100381.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 10:55:11 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177375 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100381.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_1100381
loop_
_publ_author_name
'Hoppe, Inga'
'Marsch, Michael'
'Harms, Klaus'
'Boche, Gernot'
'Hoppe, Dieter'
_publ_section_title
;
Generation of Enantiomerically Enriched Lithium Indenides by Means
of(--)-Sparteine: Structure, Stereoselective Substitution, and Solvent
Effects
;
_journal_coden_ASTM ACIEAY
_journal_issue 19
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 2158
_journal_page_last 2160
_journal_paper_doi 10.1002/anie.199521581
_journal_volume 34
_journal_year 1995
_chemical_formula_sum 'C22 H33 Li O3'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 93.530(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.951(1)
_cell_length_b 18.325(1)
_cell_length_c 12.788(1)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C22 H33 Li1 O3'
_cod_database_code 1100381
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.2198(3) 0.9169(2) 0.1877(2)
C2 C -0.1668(4) 0.8758(2) 0.1062(3)
H1 H -0.1214(33) 0.8995(15) 0.0474(25)
C3 C -0.1912(4) 0.8016(2) 0.1215(3)
H2 H -0.1698(33) 0.7640(17) 0.0777(24)
C4 C -0.2642(3) 0.7939(2) 0.2156(2)
C5 C -0.3166(4) 0.7337(2) 0.2719(3)
H3 H -0.3065(4) 0.6853(2) 0.2446(3)
C6 C -0.3858(4) 0.7454(3) 0.3629(3)
H4 H -0.4159(4) 0.7042(3) 0.4027(3)
C7 C -0.4077(5) 0.8146(3) 0.4014(3)
H5 H -0.4652(5) 0.8214(3) 0.4616(3)
C8 C -0.3575(4) 0.8761(2) 0.3497(3)
H6 H -0.3669(4) 0.9242(2) 0.3781(3)
C9 C -0.2838(3) 0.8659(2) 0.2560(2)
C10 C -0.2121(5) 0.9974(2) 0.2040(3)
H7 H -0.1620(5) 1.0198(2) 0.1480(3)
H8 H -0.3117(5) 1.0167(2) 0.2053(3)
H9 H -0.1578(5) 1.0076(2) 0.2694(3)
Li1 Li 0.0384(5) 0.8103(2) 0.2133(4)
O1 O 0.0872(2) 0.84875(11) 0.3524(2)
C11 C 0.0166(4) 0.8244(2) 0.4454(3)
H10 H 0.0654(4) 0.7816(2) 0.4742(3)
H11 H -0.0868(4) 0.8133(2) 0.4280(3)
C12 C 0.0393(7) 0.8828(3) 0.5223(3)
H12 H 0.0394(7) 0.8663(3) 0.5935(3)
H13 H -0.0402(7) 0.9175(3) 0.5095(3)
C13 C 0.1821(6) 0.9186(3) 0.4920(3)
H14 H 0.2639(6) 0.8907(3) 0.5234(3)
H15 H 0.1907(6) 0.9683(3) 0.5150(3)
C14 C 0.1730(5) 0.9117(2) 0.3770(3)
H16 H 0.1277(5) 0.9545(2) 0.3456(3)
H17 H 0.2710(5) 0.9057(2) 0.3516(3)
O2 O 0.2000(2) 0.85094(10) 0.1326(2)
C15 C 0.2019(4) 0.9242(2) 0.0929(3)
H18 H 0.1645(4) 0.9575(2) 0.1430(3)
H19 H 0.1419(4) 0.9285(2) 0.0283(3)
C16 C 0.3636(4) 0.9399(2) 0.0749(3)
H20 H 0.4169(4) 0.9549(2) 0.1387(3)
H21 H 0.3736(4) 0.9767(2) 0.0224(3)
C17 C 0.4189(4) 0.8663(2) 0.0426(3)
H22 H 0.5257(4) 0.8619(2) 0.0532(3)
H23 H 0.3898(4) 0.8578(2) -0.0299(3)
C18 C 0.3391(3) 0.8153(2) 0.1122(3)
H24 H 0.3185(3) 0.7693(2) 0.0782(3)
H25 H 0.3978(3) 0.8068(2) 0.1764(3)
O3 O 0.1016(2) 0.70862(10) 0.2430(2)
C19 C 0.2266(4) 0.6887(2) 0.3136(3)
H26 H 0.1944(4) 0.6839(2) 0.3835(3)
H27 H 0.3021(4) 0.7259(2) 0.3131(3)
C20 C 0.2795(6) 0.6185(2) 0.2763(4)
H28 H 0.2938(6) 0.5843(2) 0.3328(4)
H29 H 0.3728(6) 0.6253(2) 0.2445(4)
C21 C 0.1600(6) 0.5912(2) 0.1979(4)
H30 H 0.1314(6) 0.5420(2) 0.2125(4)
H31 H 0.1949(6) 0.5932(2) 0.1284(4)
C22 C 0.0353(4) 0.6423(2) 0.2075(3)
H32 H -0.0179(4) 0.6503(2) 0.1410(3)
H33 H -0.0329(4) 0.6240(2) 0.2563(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.23
O 0.68
|
1100382.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 10:55:11 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177375 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100382.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_1100382
loop_
_publ_author_name
'Hoppe, Inga'
'Marsch, Michael'
'Harms, Klaus'
'Boche, Gernot'
'Hoppe, Dieter'
_publ_section_title
;
Generation of Enantiomerically Enriched Lithium Indenides by Means
of(--)-Sparteine: Structure, Stereoselective Substitution, and Solvent
Effects
;
_journal_coden_ASTM ACIEAY
_journal_issue 19
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 2158
_journal_page_last 2160
_journal_paper_doi 10.1002/anie.199521581
_journal_volume 34
_journal_year 1995
_chemical_formula_sum 'C28 H41 Li N2'
_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 4
_cell_length_a 10.9660(7)
_cell_length_b 11.5970(5)
_cell_length_c 19.0150(9)
_cod_original_formula_sum 'C28 H41 Li1 N2'
_cod_database_code 1100382
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.2925(3) -0.0976(3) 0.2207(2)
C2 C 0.4078(3) -0.0480(3) 0.2249(2)
C3 C 0.4011(4) 0.0714(3) 0.2120(2)
C4 C 0.2790(4) 0.0971(3) 0.19651(15)
C5 C 0.2190(5) 0.1985(3) 0.1742(2)
C6 C 0.0974(5) 0.1957(4) 0.1610(2)
C7 C 0.0283(4) 0.0945(5) 0.1702(2)
C8 C 0.0841(4) -0.0068(4) 0.1910(2)
C9 C 0.2099(3) -0.0087(3) 0.20323(15)
C10 C 0.2626(5) -0.2255(3) 0.2256(2)
C11 C 0.2629(4) -0.2880(3) 0.1557(2)
C12 C 0.2478(5) -0.4184(3) 0.1623(2)
C13 C 0.2441(5) -0.4783(3) 0.0919(2)
Li1 Li 0.3121(5) 0.0316(4) 0.3209(3)
N1 N 0.2075(2) 0.1392(2) 0.38565(12)
N2 N 0.3415(2) -0.0749(2) 0.41121(12)
C14 C 0.1665(4) 0.2444(3) 0.3482(2)
C15 C 0.2728(5) 0.3237(3) 0.3323(2)
C16 C 0.3410(5) 0.3559(3) 0.3994(2)
C17 C 0.3748(4) 0.2474(3) 0.4399(2)
C18 C 0.2620(3) 0.1739(2) 0.45386(14)
C19 C 0.2856(3) 0.0709(3) 0.50238(15)
C20 C 0.1662(3) 0.0081(3) 0.5159(2)
C21 C 0.1255(3) -0.0386(2) 0.44472(15)
C22 C 0.1001(3) 0.0635(3) 0.3959(2)
C23 C 0.3796(3) -0.0158(3) 0.4764(2)
C24 C 0.4338(3) -0.1624(3) 0.3914(2)
C25 C 0.4310(5) -0.2722(3) 0.4359(2)
C26 C 0.3079(5) -0.3258(3) 0.4323(2)
C27 C 0.2117(4) -0.2404(3) 0.4572(2)
C28 C 0.2175(3) -0.1264(2) 0.41547(15)
H1 H 0.4779(31) -0.0910(28) 0.2360(16)
H2 H 0.4687(34) 0.1155(31) 0.2087(19)
H3 H 0.2658(35) 0.2721(36) 0.1736(20)
H4 H 0.0492(40) 0.2645(39) 0.1492(21)
H5 H -0.0645(42) 0.0962(34) 0.1607(21)
H6 H 0.0379(33) -0.0812(33) 0.1994(19)
H7 H 0.1751(48) -0.2270(43) 0.2462(26)
H8 H 0.3292(47) -0.2681(44) 0.2588(27)
H9 H 0.3464(42) -0.2660(37) 0.1346(22)
H10 H 0.1903(47) -0.2547(44) 0.1276(27)
H11 H 0.1696(45) -0.4361(39) 0.1921(26)
H12 H 0.3227(41) -0.4420(36) 0.1887(24)
H13 H 0.1670(52) -0.4495(43) 0.0604(26)
H14 H 0.3250(49) -0.4530(42) 0.0647(25)
H15 H 0.2395(42) -0.5678(43) 0.0955(26)
H16 H 0.1096(32) 0.2884(29) 0.3838(18)
H17 H 0.1230(28) 0.2184(26) 0.3041(18)
H18 H 0.2398(38) 0.3958(40) 0.3055(24)
H19 H 0.3344(33) 0.2840(29) 0.2999(20)
H20 H 0.2871(41) 0.4038(37) 0.4306(23)
H21 H 0.4168(40) 0.4024(38) 0.3884(22)
H22 H 0.4371(34) 0.1983(31) 0.4108(20)
H23 H 0.4189(40) 0.2579(40) 0.4875(26)
H24 H 0.1973(29) 0.2268(28) 0.4803(17)
H25 H 0.3200(31) 0.0988(28) 0.5463(19)
H26 H 0.1047(32) 0.0668(32) 0.5336(19)
H27 H 0.1741(33) -0.0561(32) 0.5536(19)
H28 H 0.0460(25) -0.0802(23) 0.4474(13)
H29 H 0.0295(28) 0.1110(25) 0.4157(15)
H30 H 0.0747(29) 0.0359(27) 0.3470(17)
H31 H 0.3911(29) -0.0687(29) 0.5155(19)
H32 H 0.4625(33) 0.0264(32) 0.4629(18)
H33 H 0.5178(40) -0.1257(34) 0.3928(20)
H34 H 0.4094(32) -0.1841(30) 0.3401(19)
H35 H 0.5011(38) -0.3192(38) 0.4195(21)
H36 H 0.4567(33) -0.2571(34) 0.4845(20)
H37 H 0.2855(33) -0.3480(31) 0.3812(20)
H38 H 0.2917(40) -0.3975(38) 0.4628(23)
H39 H 0.1179(38) -0.2690(34) 0.4508(20)
H40 H 0.2249(28) -0.2255(26) 0.5063(19)
H41 H 0.1946(26) -0.1443(24) 0.3646(15)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.38
N 0.68
|
1100383.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 10:19:34 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176936 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100383.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_1100383
loop_
_publ_author_name
'Reetz, Manfred T.'
'Johnson, Barry M.'
'Harms, Klaus'
_publ_section_title
;
A novel receptor for ditopic binding of alkali metal halides
;
_journal_coden_ASTM TELEAY
_journal_issue 16
_journal_name_full 'Tetrahedron Letters'
_journal_page_first 2525
_journal_page_last 2528
_journal_paper_doi 10.1016/s0040-4039(00)77161-9
_journal_volume 35
_journal_year 1994
_chemical_formula_sum 'C22 H37 Al Cl Li O7'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 90.48(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.631(2)
_cell_length_b 17.544(1)
_cell_length_c 15.187(4)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C22 H37 Al1 Cl1 Li1 O7'
_cod_database_code 1100383
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al1 Al 0.0766(3) 0.3038(2) 0.2801(2)
Cl1 Cl 0.0020(3) 0.3573(2) 0.1594(2)
O1 O 0.1243(6) 0.1098(3) 0.4200(4)
O2 O 0.3224(6) 0.0850(3) 0.3012(4)
O3 O 0.2143(7) 0.1099(4) 0.1430(5)
O4? O -0.0471(21) 0.1049(14) 0.0290(12)
O5 O -0.0380(18) 0.1234(13) 0.0665(13)
O6 O -0.2451(13) 0.1392(7) 0.1651(7)
O7? O -0.3400(19) 0.174(1) 0.1357(13)
O8 O 0.0027(5) 0.2096(3) 0.2873(4)
C1 C 0.053(1) 0.1708(5) 0.4630(6)
C2 C 0.2648(10) 0.1007(6) 0.4522(6)
C3 C 0.331(1) 0.0476(6) 0.3858(7)
C4 C 0.3753(11) 0.0408(6) 0.2309(7)
C5 C 0.3571(11) 0.0908(6) 0.1503(7)
C6 C 0.1827(32) 0.1646(15) 0.0716(15)
C7? C 0.1911(34) 0.1407(22) 0.0535(18)
C8 C 0.0797(23) 0.1259(13) 0.0167(12)
C9? C 0.045(3) 0.1619(17) 0.0438(28)
C10? C -0.1856(23) 0.1056(14) 0.0382(20)
C11 C -0.1437(24) 0.1563(24) 0.0265(14)
C12 C -0.2673(23) 0.1560(22) 0.0767(11)
C13? C -0.2765(27) 0.1039(15) 0.1158(25)
C14 C -0.2689(11) 0.2104(6) 0.2076(8)
C15 C -0.2441(10) 0.1935(5) 0.3009(7)
C16 C -0.3565(10) 0.1731(7) 0.3578(9)
C17 C -0.3357(12) 0.1552(7) 0.4429(9)
C18 C -0.2059(10) 0.1552(6) 0.4776(8)
C19 C -0.0918(9) 0.1731(5) 0.4261(6)
C20 C -0.1122(9) 0.1926(5) 0.3381(7)
C21 C 0.0073(7) 0.3691(3) 0.3799(4)
C22 C 0.2867(7) 0.2849(5) 0.2721(6)
O9 O 0.0184(7) 0.0169(3) 0.2677(4)
C23 C -0.0054(13) -0.0262(7) 0.1894(7)
C24 C -0.1080(27) -0.0897(15) 0.2022(19)
C25? C -0.1519(40) -0.0538(21) 0.2090(25)
C26 C -0.1142(21) -0.0917(11) 0.3018(13)
C27? C -0.1893(29) -0.0348(18) 0.2892(19)
C28 C -0.0682(13) -0.0156(6) 0.3352(7)
Li1 Li 0.1166(15) 0.1143(8) 0.2736(11)
H1 H 0.1447(32) 0.2126(15) 0.0957(15)
H2 H 0.2671(32) 0.1764(15) 0.0374(15)
H3? H 0.2507(34) 0.1860(22) 0.0443(18)
H4? H 0.2156(34) 0.1019(22) 0.0089(18)
H5 H 0.0627(23) 0.1546(13) -0.0385(12)
H6 H 0.1111(23) 0.0738(13) 0.0016(12)
H7? H 0.0168(30) 0.1890(17) 0.0979(28)
H8? H 0.0372(30) 0.1986(17) -0.0056(28)
H9? H -0.2178(23) 0.0619(14) 0.0021(20)
H10? H -0.2156(23) 0.1517(14) 0.0056(20)
H11 H -0.1617(24) 0.1298(24) -0.0300(14)
H12 H -0.1186(24) 0.2097(24) 0.0129(14)
H13 H -0.3119(23) 0.2067(22) 0.0720(11)
H14 H -0.3322(23) 0.1180(22) 0.0514(11)
H15? H -0.3499(27) 0.0653(15) 0.1058(25)
H16? H -0.2209(27) 0.0874(15) 0.1675(25)
H17 H -0.3653(11) 0.2281(6) 0.1974(8)
H18 H -0.2038(11) 0.2498(6) 0.1862(8)
H19 H -0.4484(10) 0.1723(7) 0.3345(9)
H20 H -0.4125(12) 0.1424(7) 0.4788(9)
H21 H -0.1926(10) 0.1429(6) 0.5380(8)
H22 H -0.0714(27) 0.3999(17) 0.3593(8)
H23 H 0.0821(14) 0.4028(16) 0.4003(18)
H24 H -0.0224(39) 0.3364(3) 0.4285(11)
H25 H 0.3221(13) 0.2676(31) 0.3294(11)
H26 H 0.3335(10) 0.3324(9) 0.2556(36)
H27 H 0.3047(8) 0.2459(23) 0.2275(26)
H28 H 0.0838(13) -0.0479(7) 0.1695(7)
H29 H -0.0403(13) 0.0083(7) 0.1426(7)
H30? H 0.0610(13) -0.0689(7) 0.1837(7)
H31? H -0.0024(13) 0.0061(7) 0.1360(7)
H32 H -0.0736(27) -0.1384(15) 0.1777(19)
H33 H -0.1995(27) -0.0775(15) 0.1755(19)
H34? H -0.2177(40) -0.0312(21) 0.1659(25)
H35? H -0.1559(40) -0.1099(21) 0.2026(25)
H36 H -0.2101(21) -0.1025(11) 0.3211(13)
H37 H -0.0524(21) -0.1322(11) 0.3251(13)
H38? H -0.2365(29) -0.0781(18) 0.3181(19)
H39? H -0.2539(29) 0.0090(18) 0.2873(19)
H40 H -0.1494(13) 0.0175(6) 0.3462(7)
H41 H -0.0150(13) -0.0213(6) 0.3909(7)
H42? H -0.0242(13) -0.0612(6) 0.3618(7)
H43? H -0.0874(13) 0.0220(6) 0.3822(7)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Al 1.35
Cl 0.99
Li 1.16
O 0.68
|
1100384.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-01 07:23:27 +0200 (Tue, 01 Mar 2016) $
#$Revision: 177082 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100384.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_1100384
loop_
_publ_author_name
'Ghassemzadeh, Mitra'
'Harms, Klaus'
'Dehnicke, Kurt'
'Fenske, Dieter'
_publ_section_title
;
\m~2~-Halogenokomplexe von N-Bromsuccinimid und N-Bromphthalimid.
Die Kristallstrukturen von PPh~4~[X(N-Bromsuccinimid)~2~] und
von PPh~4~[X(N-Bromphthalimid)~2~] mit X = CI und Br /
\m~2~-Halogeno Complexes of N-Bromosuccinimide and N-Bromophthalimide.
The Crystal Structures of PPh~4~[X(N-Bromosuccinimide)~2~] and
PPh~4~[X(N-Brom ophthalimide)~2~] with X = Cl and Br
;
_journal_coden_ASTM ZNBSEN
_journal_issue 5
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 593
_journal_page_last 601
_journal_paper_doi 10.1515/znb-1994-0504
_journal_volume 49
_journal_year 1994
_chemical_formula_sum 'C32 H28 Br2 Cl N2 O4 P'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 101.84(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 17.759(1)
_cell_length_b 7.643(1)
_cell_length_c 23.417(2)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C32 H28 Br2 Cl1 N2 O4 P1'
_cod_database_code 1100384
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.41647(4) 0.34670(11) 0.03286(3)
N1 N 0.4932(3) 0.2505(8) -0.0017(3)
O1 O 0.4218(3) 0.2285(8) -0.0949(2)
O2 O 0.5906(3) 0.2597(9) 0.0803(3)
C1 C 0.4826(5) 0.2127(10) -0.0608(4)
C2 C 0.5580(4) 0.1498(11) -0.0726(3)
C3 C 0.6138(4) 0.1570(11) -0.0138(3)
C4 C 0.5684(5) 0.2265(11) 0.0297(4)
Br2 Br 0.29520(4) 0.16492(10) 0.14022(3)
N2 N 0.2864(3) -0.0563(8) 0.1745(2)
O3 O 0.4130(3) -0.0814(7) 0.2219(2)
O4 O 0.1568(3) -0.0898(7) 0.1404(2)
C5 C 0.3491(4) -0.1409(10) 0.2097(3)
C6 C 0.3183(4) -0.3101(10) 0.2287(3)
C7 C 0.2327(4) -0.3098(10) 0.2025(3)
C8 C 0.2181(4) -0.1445(10) 0.1680(3)
Cl1 Cl 0.30136(9) 0.4946(2) 0.08710(7)
P1 P 0.91186(10) 0.2334(2) 0.15550(8)
C9 C 0.8594(4) 0.0931(9) 0.0995(3)
C10 C 0.8093(4) -0.0298(10) 0.1142(3)
C11 C 0.7726(4) -0.1465(10) 0.0732(3)
C12 C 0.7872(4) -0.1439(11) 0.0180(3)
C13 C 0.8361(5) -0.0242(12) 0.0032(3)
C14 C 0.8733(4) 0.0972(10) 0.0437(3)
C15 C 0.8487(4) 0.3838(9) 0.1810(3)
C16 C 0.7707(4) 0.3922(10) 0.1539(3)
C17 C 0.7247(4) 0.5152(11) 0.1727(3)
C18 C 0.7545(5) 0.6273(11) 0.2183(4)
C19 C 0.8318(4) 0.6178(10) 0.2445(4)
C20 C 0.8787(4) 0.4987(10) 0.2260(3)
C21 C 0.9791(4) 0.3606(9) 0.1251(3)
C22 C 1.0507(4) 0.295(1) 0.1215(3)
C23 C 1.0998(4) 0.3915(11) 0.0950(3)
C24 C 1.0780(4) 0.5525(11) 0.0724(3)
C25 C 1.0066(5) 0.6166(10) 0.0745(3)
C26 C 0.9573(4) 0.5245(10) 0.1007(3)
C27 C 0.9573(4) 0.0867(9) 0.2121(3)
C28 C 0.9522(4) 0.1092(10) 0.2701(3)
C29 C 0.9831(4) -0.0172(11) 0.3103(3)
C30 C 1.0189(4) -0.1634(11) 0.2945(3)
C31 C 1.0246(4) -0.1842(10) 0.2368(3)
C32 C 0.9937(4) -0.0601(10) 0.1958(3)
H1 H 0.5755(4) 0.2258(11) -0.1010(3)
H2 H 0.5533(4) 0.0300(11) -0.0878(3)
H3 H 0.6340(4) 0.0401(11) -0.0023(3)
H4 H 0.6571(4) 0.2347(11) -0.0158(3)
H5 H 0.3273(4) -0.3166(10) 0.2713(3)
H6 H 0.3435(4) -0.4103(10) 0.2143(3)
H7 H 0.2187(4) -0.4118(10) 0.1772(3)
H8 H 0.2027(4) -0.3122(10) 0.2333(3)
H9 H 0.8004(4) -0.0332(10) 0.1524(3)
H10 H 0.7377(4) -0.228(1) 0.0830(3)
H11 H 0.7631(4) -0.2258(11) -0.0098(3)
H12 H 0.8450(5) -0.0229(12) -0.0350(3)
H13 H 0.9072(4) 0.1801(10) 0.0333(3)
H14 H 0.7502(4) 0.315(1) 0.1234(3)
H15 H 0.6725(4) 0.5233(11) 0.1545(3)
H16 H 0.7225(5) 0.7095(11) 0.2313(4)
H17 H 0.8520(4) 0.6941(10) 0.2754(4)
H18 H 0.9312(4) 0.4943(10) 0.2435(3)
H19 H 1.0660(4) 0.1844(10) 0.1372(3)
H20 H 1.1483(4) 0.3461(11) 0.0926(3)
H21 H 1.1119(4) 0.6194(11) 0.0553(3)
H22 H 0.9914(5) 0.7259(10) 0.0576(3)
H23 H 0.9088(4) 0.5711(10) 0.1023(3)
H24 H 0.9281(4) 0.2087(10) 0.2818(3)
H25 H 0.9796(4) -0.0027(11) 0.3495(3)
H26 H 1.0393(4) -0.2482(11) 0.3225(3)
H27 H 1.0495(4) -0.283(1) 0.2255(3)
H28 H 0.9974(4) -0.0752(10) 0.1566(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.47
Cl 0.99
N 0.68
O 0.68
P 1.05
|
1100385.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-01 07:23:27 +0200 (Tue, 01 Mar 2016) $
#$Revision: 177082 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100385.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_1100385
loop_
_publ_author_name
'Ghassemzadeh, Mitra'
'Harms, Klaus'
'Dehnicke, Kurt'
'Fenske, Dieter'
_publ_section_title
;
\m~2~-Halogenokomplexe von N-Bromsuccinimid und N-Bromphthalimid.
Die Kristallstrukturen von PPh~4~[X(N-Bromsuccinimid)~2~] und
von PPh~4~[X(N-Bromphthalimid)~2~] mit X = CI und Br /
\m~2~-Halogeno Complexes of N-Bromosuccinimide and N-Bromophthalimide.
The Crystal Structures of PPh~4~[X(N-Bromosuccinimide)~2~] and
PPh~4~[X(N-Brom ophthalimide)~2~] with X = Cl and Br
;
_journal_coden_ASTM ZNBSEN
_journal_issue 5
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 593
_journal_page_last 601
_journal_paper_doi 10.1515/znb-1994-0504
_journal_volume 49
_journal_year 1994
_chemical_formula_sum 'C32 H28 Br3 N2 O4 P'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 103.02(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 17.769(9)
_cell_length_b 7.622(3)
_cell_length_c 23.31(1)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C32 H28 Br3 N2 O4 P1'
_cod_database_code 1100385
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.7920(1) 0.3248(1) 0.1392(1)
Br2 Br 0.9147(1) 0.1466(1) 0.0303(1)
Br3 Br 0.7965(1) -0.0134(1) 0.0831(1)
P1 P 1.0887(1) 0.7576(2) 0.3427(1)
C1 C 1.0229(3) 0.6295(7) 0.3736(2)
C2 C 1.0452(4) 0.4664(8) 0.3966(3)
C3 C 0.9962(4) 0.3729(8) 0.4237(3)
C4 C 0.9273(4) 0.4411(9) 0.4282(3)
C5 C 0.9049(4) 0.6054(9) 0.4060(3)
C6 C 0.9527(3) 0.7010(8) 0.3785(3)
C7 C 1.1418(3) 0.8981(7) 0.3990(2)
C8 C 1.1909(3) 1.0218(8) 0.3836(2)
C9 C 1.2272(4) 1.1418(9) 0.4249(3)
C10 C 1.2146(4) 1.1381(9) 0.4809(3)
C11 C 1.1665(4) 1.0145(10) 0.4962(3)
C12 C 1.1305(4) 0.8933(9) 0.4553(2)
C13 C 1.0416(3) 0.9032(7) 0.2853(2)
C14 C 1.0465(3) 0.8811(7) 0.2272(2)
C15 C 1.0154(3) 1.0090(8) 0.1866(2)
C16 C 0.9803(3) 1.1537(8) 0.2031(3)
C17 C 0.9742(3) 1.1745(8) 0.2608(3)
C18 C 1.0064(3) 1.0509(7) 0.3021(2)
C19 C 1.1518(3) 0.6082(7) 0.3174(2)
C20 C 1.1212(3) 0.4924(8) 0.2722(3)
C21 C 1.1684(4) 0.3725(8) 0.2535(3)
C22 C 1.2452(4) 0.3658(9) 0.2810(3)
C23 C 1.2762(4) 0.4780(8) 0.3263(3)
C24 C 1.2294(3) 0.6004(8) 0.3445(2)
C25 C 0.7304(4) 0.7973(7) 0.2036(2)
C26 C 0.8169(4) 0.7968(8) 0.2298(3)
C27 C 0.8465(3) 0.6301(8) 0.2094(2)
N1 N 0.7844(3) 0.5456(6) 0.1744(2)
C28 C 0.7145(3) 0.6320(7) 0.1681(2)
O1 O 0.6538(2) 0.5783(6) 0.1400(2)
O2 O 0.9116(2) 0.5728(6) 0.2205(2)
C29 C 1.0570(4) 0.3609(9) -0.0698(3)
C30 C 1.1119(4) 0.3538(8) -0.0093(3)
C31 C 1.0666(3) 0.2755(8) 0.0309(3)
N2 N 0.9916(3) 0.2520(7) -0.0014(2)
C32 C 0.9811(4) 0.2955(7) -0.0603(2)
O3 O 0.9213(3) 0.2794(7) -0.0961(2)
O4 O 1.0880(3) 0.2378(7) 0.0820(2)
H1 H 0.7018(4) 0.7985(7) 0.2344(2)
H2 H 0.7158(4) 0.8993(7) 0.1787(2)
H3 H 0.8413(4) 0.8973(8) 0.2161(3)
H4 H 0.8271(4) 0.8003(8) 0.2725(3)
H5 H 1.0754(4) 0.2866(9) -0.0975(3)
H6 H 1.0521(4) 0.4801(9) -0.0848(3)
H7 H 1.1295(4) 0.4706(8) 0.0037(3)
H8 H 1.1565(4) 0.2817(8) -0.0105(3)
H9 H 1.0973(42) 0.412(10) 0.3941(29)
H10 H 1.0095(39) 0.2756(99) 0.4376(28)
H11 H 0.8946(33) 0.3715(75) 0.4394(22)
H12 H 0.8579(54) 0.668(12) 0.4048(37)
H13 H 0.9390(32) 0.8133(7) 0.3654(22)
H14 H 1.2064(41) 1.0179(93) 0.3476(30)
H15 H 1.2604(54) 1.226(13) 0.4104(40)
H16 H 1.2382(39) 1.2295(95) 0.5086(29)
H17 H 1.1661(47) 1.014(11) 0.5361(37)
H18 H 1.0968(39) 0.819(9) 0.4654(26)
H19 H 1.0700(41) 0.7831(98) 0.2144(28)
H20 H 1.0160(38) 0.9984(89) 0.1458(30)
H21 H 0.9657(37) 1.2427(89) 0.1737(27)
H22 H 0.9563(43) 1.282(11) 0.2769(31)
H23 H 1.0051(32) 1.0772(76) 0.3403(24)
H24 H 1.0754(36) 0.4942(75) 0.2580(24)
H25 H 1.1409(45) 0.285(11) 0.2176(32)
H26 H 1.2822(33) 0.2933(76) 0.2696(22)
H27 H 1.3293(44) 0.4698(95) 0.3473(20)
H28 H 1.2506(44) 0.6744(99) 0.3767(31)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.27
N 0.68
O 0.68
P 1.05
|
1100386.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-01 07:23:27 +0200 (Tue, 01 Mar 2016) $
#$Revision: 177082 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100386.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_1100386
loop_
_publ_author_name
'Ghassemzadeh, Mitra'
'Harms, Klaus'
'Dehnicke, Kurt'
'Fenske, Dieter'
_publ_section_title
;
\m~2~-Halogenokomplexe von N-Bromsuccinimid und N-Bromphthalimid.
Die Kristallstrukturen von PPh~4~[X(N-Bromsuccinimid)~2~] und
von PPh~4~[X(N-Bromphthalimid)~2~] mit X = CI und Br /
\m~2~-Halogeno Complexes of N-Bromosuccinimide and N-Bromophthalimide.
The Crystal Structures of PPh~4~[X(N-Bromosuccinimide)~2~] and
PPh~4~[X(N-Brom ophthalimide)~2~] with X = Cl and Br
;
_journal_coden_ASTM ZNBSEN
_journal_issue 5
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 593
_journal_page_last 601
_journal_paper_doi 10.1515/znb-1994-0504
_journal_volume 49
_journal_year 1994
_chemical_formula_sum 'C40 H28 Br2 Cl N2 O4 P'
_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 88.22(3)
_cell_angle_beta 83.20(3)
_cell_angle_gamma 85.10(3)
_cell_formula_units_Z 4
_cell_length_a 9.185(2)
_cell_length_b 15.150(3)
_cell_length_c 25.844(5)
_cod_original_formula_sum 'C40 H28 Br2 Cl1 N2 O4 P1'
_cod_database_code 1100386
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
Br1 Br 0.34951(10) 0.00817(5) 0.22030(3)
Br2 Br 0.57142(9) 0.07764(5) 0.07366(3)
Br3 Br 0.60635(9) 0.60109(5) 0.58930(3)
Br4 Br 0.39712(10) 0.53904(5) 0.72713(3)
Cl1 Cl 0.3988(2) 0.15085(11) 0.15748(7)
Cl2 Cl 0.4512(2) 0.68985(10) 0.67090(6)
P1 P 1.0777(2) 0.44338(12) 0.11100(7)
P2 P 1.0890(2) 0.94676(13) 0.61728(8)
O1 O 0.5091(7) -0.0778(3) 0.3162(2)
O2 O 0.1587(7) -0.1595(4) 0.2182(2)
O3 O 0.8061(6) -0.0882(3) 0.0578(2)
O4 O 0.6356(6) 0.1370(3) -0.0464(2)
O5 O 0.8672(6) 0.4451(3) 0.5740(2)
O6 O 0.5770(6) 0.6071(4) 0.4672(2)
O7 O 0.5408(7) 0.4306(4) 0.8206(2)
O8 O 0.1909(6) 0.3842(3) 0.7140(2)
N1 N 0.3282(8) -0.0969(4) 0.2625(2)
N2 N 0.6943(7) 0.0305(4) 0.0149(2)
N3 N 0.7068(7) 0.5388(4) 0.5314(2)
N4 N 0.3628(7) 0.4294(4) 0.7634(2)
C1 C 0.4233(10) -0.1227(5) 0.2996(3)
C2 C 0.3911(9) -0.2163(5) 0.3137(3)
C3 C 0.4521(9) -0.2727(5) 0.3494(3)
C4 C 0.4059(9) -0.3581(6) 0.3531(3)
C5 C 0.2997(10) -0.3817(5) 0.3231(3)
C6 C 0.2378(9) -0.3247(5) 0.2875(3)
C7 C 0.2883(9) -0.2422(5) 0.2842(3)
C8 C 0.2441(10) -0.1639(6) 0.2497(3)
C9 C 0.7916(10) -0.0440(5) 0.0183(3)
C10 C 0.8737(9) -0.0543(5) -0.0342(3)
C11 C 0.9849(9) -0.1181(5) -0.0523(3)
C12 C 1.0408(10) -0.1104(5) -0.1051(4)
C13 C 0.9846(10) -0.0423(6) -0.1361(3)
C14 C 0.8750(9) 0.0210(5) -0.1167(3)
C15 C 0.8221(9) 0.0137(5) -0.0661(3)
C16 C 0.7095(10) 0.0699(5) -0.0345(3)
C17 C 0.8178(9) 0.4698(5) 0.5346(3)
C18 C 0.8532(8) 0.4378(5) 0.4808(3)
C19 C 0.9575(9) 0.3712(5) 0.4607(3)
C20 C 0.9652(10) 0.3564(5) 0.4080(4)
C21 C 0.8701(10) 0.4037(6) 0.3768(3)
C22 C 0.7708(9) 0.4715(5) 0.3964(3)
C23 C 0.7652(8) 0.4866(5) 0.4486(3)
C24 C 0.6686(9) 0.5530(6) 0.4810(3)
C25 C 0.4517(10) 0.3929(7) 0.8013(3)
C26 C 0.4038(10) 0.3013(6) 0.8101(3)
C27 C 0.4546(10) 0.2367(7) 0.8437(3)
C28 C 0.3896(13) 0.1563(7) 0.8446(4)
C29 C 0.2776(12) 0.1458(7) 0.8149(5)
C30 C 0.2291(11) 0.2105(6) 0.7810(4)
C31 C 0.2948(10) 0.2873(6) 0.7797(3)
C32 C 0.272(1) 0.3694(6) 0.7472(3)
C33 C 0.9101(7) 0.3959(4) 0.1033(3)
C34 C 0.7979(9) 0.3954(5) 0.1453(3)
C35 C 0.6662(9) 0.3620(5) 0.1390(3)
C36 C 0.6453(9) 0.3252(5) 0.0921(3)
C37 C 0.7536(9) 0.3256(5) 0.0507(3)
C38 C 0.8855(9) 0.3619(5) 0.0558(3)
C39 C 1.2164(7) 0.3973(5) 0.0620(3)
C40 C 1.2439(8) 0.3058(5) 0.0583(3)
C41 C 1.3463(9) 0.2699(5) 0.0194(3)
C42 C 1.4169(9) 0.3252(6) -0.0161(3)
C43 C 1.3892(9) 0.4156(6) -0.0142(3)
C44 C 1.2865(8) 0.4521(5) 0.0250(3)
C45 C 1.1297(8) 0.4218(4) 0.1750(3)
C46 C 1.0600(8) 0.4755(5) 0.2157(3)
C47 C 1.0947(8) 0.4612(5) 0.2651(3)
C48 C 1.1988(9) 0.3924(5) 0.2759(3)
C49 C 1.2672(9) 0.3389(5) 0.2368(3)
C50 C 1.2321(8) 0.3547(5) 0.1863(3)
C51 C 1.0536(8) 0.5615(4) 0.1030(3)
C52 C 0.9294(8) 0.6020(5) 0.0855(2)
C53 C 0.9111(9) 0.6958(5) 0.0817(3)
C54 C 1.0207(10) 0.7451(5) 0.0944(3)
C55 C 1.1446(10) 0.7033(5) 0.1116(3)
C56 C 1.1639(8) 0.6117(5) 0.1170(3)
C57 C 1.1401(8) 0.9002(5) 0.6781(3)
C58 C 1.0643(10) 0.8350(5) 0.7039(3)
C59 C 1.1138(12) 0.7940(6) 0.7492(4)
C60 C 1.2331(11) 0.8234(6) 0.7685(3)
C61 C 1.3066(10) 0.8887(6) 0.7427(4)
C62 C 1.2612(9) 0.9255(5) 0.6972(3)
C63 C 1.0691(9) 1.0664(5) 0.6156(3)
C64 C 1.1612(11) 1.1172(6) 0.6359(4)
C65 C 1.1484(12) 1.2085(6) 0.6322(5)
C66 C 1.0351(10) 1.2502(5) 0.6072(3)
C67 C 0.9405(10) 1.2007(6) 0.5870(3)
C68 C 0.9555(9) 1.1095(5) 0.5918(3)
C69 C 0.9183(8) 0.9084(4) 0.6046(3)
C70 C 0.7967(10) 0.9190(5) 0.6436(3)
C71 C 0.6677(9) 0.8853(6) 0.6361(4)
C72 C 0.6546(10) 0.8420(5) 0.5913(4)
C73 C 0.7712(11) 0.8316(5) 0.5528(3)
C74 C 0.9042(9) 0.8650(5) 0.5605(3)
C75 C 1.2250(8) 0.9084(5) 0.5659(3)
C76 C 1.2761(8) 0.8189(5) 0.5647(3)
C77 C 1.3658(8) 0.7853(5) 0.5226(3)
C78 C 1.4114(9) 0.8427(7) 0.4816(3)
C79 C 1.3622(10) 0.9292(6) 0.4827(3)
C80 C 1.2715(9) 0.9642(5) 0.5241(3)
H1 H 1.2407(9) 1.0249(5) 0.5245(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.35
Cl 0.99
N 0.68
O 0.68
P 1.05
|
1100387.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-01 07:23:27 +0200 (Tue, 01 Mar 2016) $
#$Revision: 177082 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100387.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_1100387
loop_
_publ_author_name
'Ghassemzadeh, Mitra'
'Harms, Klaus'
'Dehnicke, Kurt'
'Fenske, Dieter'
_publ_section_title
;
\m~2~-Halogenokomplexe von N-Bromsuccinimid und N-Bromphthalimid.
Die Kristallstrukturen von PPh~4~[X(N-Bromsuccinimid)~2~] und
von PPh~4~[X(N-Bromphthalimid)~2~] mit X = CI und Br /
\m~2~-Halogeno Complexes of N-Bromosuccinimide and N-Bromophthalimide.
The Crystal Structures of PPh~4~[X(N-Bromosuccinimide)~2~] and
PPh~4~[X(N-Brom ophthalimide)~2~] with X = Cl and Br
;
_journal_coden_ASTM ZNBSEN
_journal_issue 5
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 593
_journal_page_last 601
_journal_paper_doi 10.1515/znb-1994-0504
_journal_volume 49
_journal_year 1994
_chemical_formula_sum 'C40 H28 Br3 N2 O4 P'
_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 105.10(3)
_cell_angle_beta 104.16(3)
_cell_angle_gamma 92.99(3)
_cell_formula_units_Z 2
_cell_length_a 11.202(2)
_cell_length_b 13.086(3)
_cell_length_c 13.432(3)
_cod_original_formula_sum 'C40 H28 Br3 N2 O4 P1'
_cod_database_code 1100387
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
Br1 Br 0.15992(6) 0.18232(5) 0.09714(5)
Br2 Br 0.30252(6) 0.24908(5) 0.42392(5)
Br3 Br 0.18471(7) 0.36317(5) 0.27664(5)
P1 P 0.23845(14) -0.57547(12) 0.81401(12)
N1 N 0.1393(5) 0.0650(4) -0.0268(4)
N2 N 0.3830(5) 0.1740(4) 0.5193(4)
O1 O -0.0403(4) 0.1009(4) -0.1313(4)
O2 O 0.3182(5) -0.0094(4) 0.0293(3)
O3 O 0.2135(4) 0.0622(4) 0.5133(3)
O4 O 0.5825(4) 0.2534(4) 0.5522(4)
C1 C 0.0433(6) 0.0469(5) -0.1186(5)
C2 C 0.0687(6) -0.0488(5) -0.1961(5)
C3 C 0.0004(6) -0.1015(5) -0.2991(5)
C4 C 0.0461(7) -0.1915(5) -0.3509(5)
C5 C 0.1539(7) -0.2248(5) -0.3029(6)
C6 C 0.2199(7) -0.1718(5) -0.1985(5)
C7 C 0.1744(6) -0.0829(5) -0.1465(5)
C8 C 0.2242(6) -0.0095(5) -0.0367(5)
C9 C 0.3215(7) 0.0916(5) 0.5433(5)
C10 C 0.4225(6) 0.0530(5) 0.6143(5)
C11 C 0.4157(7) -0.0261(5) 0.6647(5)
C12 C 0.5251(8) -0.0462(6) 0.7251(5)
C13 C 0.6394(7) 0.0090(6) 0.7344(5)
C14 C 0.6444(6) 0.0879(6) 0.6845(5)
C15 C 0.5342(6) 0.1077(5) 0.6242(4)
C16 C 0.5105(6) 0.1891(5) 0.5634(5)
C17 C 0.1001(6) -0.6583(5) 0.7255(4)
C18 C -0.0060(5) -0.6107(5) 0.6962(4)
C19 C -0.1133(6) -0.6724(6) 0.6294(5)
C20 C -0.1151(6) -0.7806(6) 0.5916(5)
C21 C -0.0116(6) -0.8289(5) 0.6188(5)
C22 C 0.0979(6) -0.7681(5) 0.6854(5)
C23 C 0.3049(5) -0.4970(5) 0.7447(4)
C24 C 0.4006(6) -0.4157(5) 0.8028(5)
C25 C 0.4602(6) -0.3616(5) 0.7514(5)
C26 C 0.4258(7) -0.3883(6) 0.6409(6)
C27 C 0.3308(7) -0.4689(5) 0.5829(5)
C28 C 0.2699(6) -0.5227(5) 0.6342(5)
C29 C 0.3500(5) -0.6594(4) 0.8581(5)
C30 C 0.4653(6) -0.6537(5) 0.8371(5)
C31 C 0.5514(6) -0.7192(5) 0.8698(5)
C32 C 0.5207(7) -0.7895(5) 0.9218(5)
C33 C 0.4070(7) -0.7974(5) 0.9431(5)
C34 C 0.3218(6) -0.7314(5) 0.9098(5)
C35 C 0.1995(5) -0.4871(5) 0.9249(4)
C36 C 0.1522(5) -0.3940(5) 0.9113(5)
C37 C 0.1131(5) -0.3269(5) 0.9904(5)
C38 C 0.1200(6) -0.3526(5) 1.0848(5)
C39 C 0.1660(6) -0.4449(5) 1.0992(5)
C40 C 0.2044(5) -0.5114(5) 1.0212(5)
H1 H -0.0727(6) -0.0780(5) -0.3324(5)
H2 H 0.0018(7) -0.2305(5) -0.4208(5)
H3 H 0.1835(7) -0.2843(5) -0.3413(6)
H4 H 0.2925(7) -0.1954(5) -0.1645(5)
H5 H 0.3395(7) -0.0645(5) 0.6579(5)
H6 H 0.5231(8) -0.0986(6) 0.7613(5)
H7 H 0.7129(7) -0.0078(6) 0.7748(5)
H8 H 0.7203(6) 0.1269(6) 0.6912(5)
H9 H -0.0046(5) -0.5365(5) 0.7219(4)
H10 H -0.1853(6) -0.6404(6) 0.6097(5)
H11 H -0.1888(6) -0.8222(6) 0.5462(5)
H12 H -0.0145(6) -0.9032(5) 0.5926(5)
H13 H 0.1699(6) -0.8006(5) 0.7032(5)
H14 H 0.4243(6) -0.3980(5) 0.8780(5)
H15 H 0.5244(6) -0.3062(5) 0.7910(5)
H16 H 0.4674(7) -0.3516(6) 0.6053(6)
H17 H 0.3077(7) -0.4869(5) 0.5077(5)
H18 H 0.2045(6) -0.5770(5) 0.5945(5)
H19 H 0.4851(6) -0.6054(5) 0.8008(5)
H20 H 0.6297(6) -0.7152(5) 0.8564(5)
H21 H 0.5790(7) -0.8338(5) 0.9435(5)
H22 H 0.3875(7) -0.8460(5) 0.9791(5)
H23 H 0.2433(6) -0.7362(5) 0.9229(5)
H24 H 0.1471(5) -0.3769(5) 0.8468(5)
H25 H 0.0817(5) -0.2640(5) 0.9804(5)
H26 H 0.0932(6) -0.3069(5) 1.1394(5)
H27 H 0.1707(6) -0.4615(5) 1.1639(5)
H28 H 0.2346(6) -0.5745(5) 1.0317(5)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.26
N 0.68
O 0.68
P 1.05
|
1100388.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-01 07:26:30 +0200 (Tue, 01 Mar 2016) $
#$Revision: 177083 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100388.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_1100388
loop_
_publ_author_name
'Ghassemzadeh, Mitra'
'Harms, Klaus'
'Dehnicke, Kurt'
'Magull, J\"org'
_publ_section_title
;
\m~2~-Chlorokomplexe von Succinimid und N-Chlorsuccinimid. Die
Kristallstrukturen von PPh~4~[Cl(Succinimid)~2~],
PPh~4~[[Cl(N-Cl-Succinimid)~2~] und N-Chlorphthalimid /
\m~2~-Chloro Complexes of Succinimide and N-Chlorosuccinimide.
The Crystal Structures of PPh~4~[Cl(Succinimide)~2~],
PPh~4~[Cl(N-Cl-Succinimide)~2~] and N-Chlorophthalimide}
;
_journal_coden_ASTM ZNBSEN
_journal_issue 4
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 506
_journal_page_last 512
_journal_paper_doi 10.1515/znb-1994-0413
_journal_volume 49
_journal_year 1994
_chemical_formula_sum 'C8 H4 Cl N O2'
_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 4
_cell_length_a 5.728(1)
_cell_length_b 6.275(1)
_cell_length_c 20.725(2)
_cod_original_formula_sum 'C8 H4 Cl1 N1 O2'
_cod_database_code 1100388
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.14421(11) 0.68523(9) 0.54597(3)
O1 O -0.0564(3) 0.4309(3) 0.65779(8)
O2 O 0.5643(3) 0.4029(3) 0.51859(8)
N1 N 0.2406(4) 0.4640(3) 0.58262(9)
C1 C 0.1214(4) 0.3661(3) 0.63379(10)
C2 C 0.2625(4) 0.1762(4) 0.64937(10)
C3 C 0.2279(5) 0.0240(4) 0.69667(11)
C4 C 0.3931(5) -0.1347(4) 0.70194(12)
C5 C 0.5874(5) -0.1413(4) 0.66166(12)
C6 C 0.6203(5) 0.0114(4) 0.61410(12)
C7 C 0.4557(4) 0.1687(4) 0.60828(10)
C8 C 0.4417(4) 0.3525(4) 0.56294(10)
H1 H 0.0989(44) 0.0309(49) 0.7250(12)
H2 H 0.3738(45) -0.2406(42) 0.7345(12)
H3 H 0.6888(48) -0.2561(40) 0.6650(13)
H4 H 0.7520(44) 0.0109(40) 0.5857(12)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
|
1100389.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-01 07:26:30 +0200 (Tue, 01 Mar 2016) $
#$Revision: 177083 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100389.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_1100389
loop_
_publ_author_name
'Ghassemzadeh, Mitra'
'Harms, Klaus'
'Dehnicke, Kurt'
'Magull, J\"org'
_publ_section_title
;
\m~2~-Chlorokomplexe von Succinimid und N-Chlorsuccinimid. Die
Kristallstrukturen von PPh~4~[Cl(Succinimid)~2~],
PPh~4~[[Cl(N-Cl-Succinimid)~2~] und N-Chlorphthalimid /
\m~2~-Chloro Complexes of Succinimide and N-Chlorosuccinimide.
The Crystal Structures of PPh~4~[Cl(Succinimide)~2~],
PPh~4~[Cl(N-Cl-Succinimide)~2~] and N-Chlorophthalimide}
;
_journal_coden_ASTM ZNBSEN
_journal_issue 4
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 506
_journal_page_last 512
_journal_paper_doi 10.1515/znb-1994-0413
_journal_volume 49
_journal_year 1994
_chemical_formula_sum 'C32 H30 Cl N2 O4 P'
_space_group_IT_number 20
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 20
_symmetry_space_group_name_Hall 'C 2c 2'
_symmetry_space_group_name_H-M 'C 2 2 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.967(1)
_cell_length_b 24.710(3)
_cell_length_c 14.722(3)
_cod_original_formula_sum 'C32 H30 Cl1 N2 O4 P1'
_cod_database_code 1100389
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,-z
4 1/2+x,1/2-y,-z
5 -x,y,1/2-z
6 1/2-x,1/2+y,1/2-z
7 -x,-y,1/2+z
8 1/2-x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 P 0.07753(12) 0.00000 0.00000
C1 C 0.2125(4) 0.04804(11) -0.0536(3)
C2 C 0.1794(4) 0.06753(13) -0.1387(3)
C3 C 0.2869(5) 0.10510(14) -0.1782(3)
C4 C 0.4279(5) 0.12229(13) -0.1309(4)
C5 C 0.4617(4) 0.10223(12) -0.0482(4)
C6 C 0.3542(4) 0.06579(11) -0.0080(3)
C7 C -0.0564(3) -0.03244(10) -0.0810(2)
C8 C -0.1919(4) -0.00397(14) -0.1141(3)
C9 C -0.3022(5) -0.0273(2) -0.1745(3)
C10 C -0.2749(5) -0.0801(2) -0.2003(3)
C11 C -0.1431(6) -0.10891(14) -0.1688(3)
C12 C -0.0310(4) -0.08513(10) -0.1081(2)
Cl1 Cl 0.00000 0.75065(4) 0.75000
N1 N -0.3414(3) 0.73983(9) 0.6412(2)
C13 C -0.4081(4) 0.69529(13) 0.6017(3)
C14 C -0.5911(5) 0.76861(13) 0.5730(3)
O1 O -0.3357(19) 0.6493(4) 0.5828(5)
O2? O -0.3539(19) 0.6523(4) 0.6301(5)
O3 O -0.3569(8) 0.8354(2) 0.6254(5)
O4? O -0.4416(8) 0.8228(2) 0.6705(5)
C15 C -0.4197(28) 0.7894(5) 0.6130(22)
C16? C -0.4535(27) 0.7808(6) 0.6370(22)
C17 C -0.5757(21) 0.7090(6) 0.5636(15)
C18? C -0.5474(21) 0.7134(6) 0.5367(14)
H1 H 0.0841(4) 0.05553(13) -0.1705(3)
H2 H 0.2643(5) 0.11876(14) -0.2365(3)
H3 H 0.5000(5) 0.14811(13) -0.1569(4)
H4 H 0.5595(4) 0.11313(12) -0.0175(4)
H5 H 0.3772(4) 0.05286(11) 0.0507(3)
H6 H -0.2092(4) 0.03194(14) -0.0953(3)
H7 H -0.3940(5) -0.0077(2) -0.1974(3)
H8 H -0.3500(5) -0.0965(2) -0.2411(3)
H9 H -0.1272(6) -0.14487(14) -0.1878(3)
H10 H 0.0611(4) -0.10488(10) -0.0859(2)
H11 H -0.2187(28) 0.7450(8) 0.6818(14)
H12 H -0.6837(5) 0.77772(13) 0.6141(3)
H13 H -0.6128(5) 0.78530(13) 0.5138(3)
H14? H -0.5954(5) 0.79539(13) 0.5240(3)
H15? H -0.6996(5) 0.76803(13) 0.6044(3)
H16 H -0.5828(21) 0.6984(6) 0.4996(15)
H17 H -0.6649(21) 0.6906(6) 0.5974(15)
H18? H -0.5066(21) 0.7155(6) 0.4740(14)
H19? H -0.6440(21) 0.6889(6) 0.5393(14)
C1B C 0.2125(4) -0.04804(11) 0.0536(3)
C7B C -0.0564(3) 0.03244(10) 0.0810(2)
C2B C 0.1794(4) -0.06753(13) 0.1387(3)
C6B C 0.3542(4) -0.06579(11) 0.0080(3)
C8B C -0.1919(4) 0.00397(14) 0.1141(3)
C12B C -0.0310(4) 0.08513(10) 0.1081(2)
C3B C 0.2869(5) -0.10510(14) 0.1782(3)
H1B H 0.0841(4) -0.05553(13) 0.1705(3)
C5B C 0.4617(4) -0.10223(12) 0.0482(4)
H5B H 0.3772(4) -0.05286(11) -0.0507(3)
C9B C -0.3022(5) 0.0273(2) 0.1745(3)
H6B H -0.2092(4) -0.03194(14) 0.0953(3)
C11B C -0.1431(6) 0.10891(14) 0.1688(3)
H10B H 0.0611(4) 0.10488(10) 0.0859(2)
C4B C 0.4279(5) -0.12229(13) 0.1309(4)
H2B H 0.2643(5) -0.11876(14) 0.2365(3)
H4B H 0.5595(4) -0.11313(12) 0.0175(4)
C10B C -0.2749(5) 0.0801(2) 0.2003(3)
H7B H -0.3940(5) 0.0077(2) 0.1974(3)
H9B H -0.1272(6) 0.14487(14) 0.1878(3)
H3B H 0.5000(5) -0.14811(13) 0.1569(4)
H8B H -0.3500(5) 0.0965(2) 0.2411(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
P 1.05
|
1100390.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-01 07:26:30 +0200 (Tue, 01 Mar 2016) $
#$Revision: 177083 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100390.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_1100390
loop_
_publ_author_name
'Ghassemzadeh, Mitra'
'Harms, Klaus'
'Dehnicke, Kurt'
'Magull, J\"org'
_publ_section_title
;
\m~2~-Chlorokomplexe von Succinimid und N-Chlorsuccinimid. Die
Kristallstrukturen von PPh~4~[Cl(Succinimid)~2~],
PPh~4~[[Cl(N-Cl-Succinimid)~2~] und N-Chlorphthalimid /
\m~2~-Chloro Complexes of Succinimide and N-Chlorosuccinimide.
The Crystal Structures of PPh~4~[Cl(Succinimide)~2~],
PPh~4~[Cl(N-Cl-Succinimide)~2~] and N-Chlorophthalimide}
;
_journal_coden_ASTM ZNBSEN
_journal_issue 4
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 506
_journal_page_last 512
_journal_paper_doi 10.1515/znb-1994-0413
_journal_volume 49
_journal_year 1994
_chemical_formula_sum 'C32 H28 Cl3 N2 O4 P'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_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 100.98(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 17.61(2)
_cell_length_b 7.534(7)
_cell_length_c 23.18(2)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C32 H28 Cl3 N2 O4 P1'
_cod_database_code 1100390
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.2968(1) 0.3544(1) 0.1415(1)
Cl2 Cl 0.3032(1) 0.0060(2) 0.0897(1)
Cl3 Cl 0.4212(1) 0.1580(1) 0.0334(1)
O1 O 0.4147(2) 0.5866(4) 0.2202(1)
O2 O 0.1577(2) 0.5911(4) 0.1408(1)
O3 O 0.4224(2) 0.2692(5) -0.0927(2)
O4 O 0.5902(2) 0.2357(5) 0.0822(2)
N1 N 0.2880(2) 0.5605(4) 0.1732(1)
N2 N 0.4940(2) 0.2472(5) 0.0007(2)
C1 C 0.3503(3) 0.6457(6) 0.2087(2)
C2 C 0.3191(3) 0.8157(6) 0.2289(2)
C3 C 0.2328(3) 0.8144(6) 0.2036(2)
C4 C 0.2179(3) 0.6477(6) 0.1682(2)
C5 C 0.4835(3) 0.2849(6) -0.0589(2)
C6 C 0.5597(3) 0.3443(7) -0.0710(2)
C7 C 0.6154(3) 0.3383(6) -0.0118(2)
C8 C 0.5703(3) 0.2687(6) 0.0311(2)
P1 P 0.5888(1) 0.7721(1) 0.3466(1)
C9 C 0.5203(3) 0.6442(5) 0.3769(2)
C10 C 0.5416(3) 0.4813(5) 0.4030(2)
C11 C 0.4910(3) 0.3856(6) 0.4289(2)
C12 C 0.4176(3) 0.4516(6) 0.4282(2)
C13 C 0.3952(3) 0.6135(6) 0.4031(2)
C14 C 0.4470(3) 0.7120(6) 0.3775(2)
C15 C 0.5438(2) 0.9191(5) 0.2899(2)
C16 C 0.5067(2) 1.0695(5) 0.3064(2)
C17 C 0.4739(3) 1.1914(6) 0.2650(2)
C18 C 0.4782(3) 1.1672(6) 0.2068(2)
C19 C 0.5147(3) 1.0196(6) 0.1896(2)
C20 C 0.5464(3) 0.8946(6) 0.2303(2)
C21 C 0.6524(3) 0.6185(5) 0.3209(2)
C22 C 0.7299(3) 0.6099(6) 0.3465(2)
C23 C 0.7770(3) 0.4839(6) 0.3270(2)
C24 C 0.7458(3) 0.3693(6) 0.2821(2)
C25 C 0.6684(3) 0.3791(6) 0.2562(2)
C26 C 0.6212(3) 0.5010(5) 0.2757(2)
C27 C 0.6411(2) 0.9129(5) 0.4026(2)
C28 C 0.6265(3) 0.9106(6) 0.4591(2)
C29 C 0.6635(3) 1.0301(7) 0.5003(2)
C30 C 0.7142(3) 1.1499(6) 0.4854(2)
C31 C 0.7303(3) 1.1526(6) 0.4291(2)
C32 C 0.6933(3) 1.0345(6) 0.3878(2)
H1 H 0.3440(3) 0.9184(6) 0.2144(2)
H2 H 0.3282(3) 0.8208(6) 0.2719(2)
H3 H 0.2029(3) 0.8150(6) 0.2352(2)
H4 H 0.2183(3) 0.9186(6) 0.1786(2)
H5 H 0.5560(3) 0.4651(7) -0.0869(2)
H6 H 0.5773(3) 0.2649(7) -0.0992(2)
H7 H 0.6593(3) 0.2601(6) -0.0140(2)
H8 H 0.6352(3) 0.4573(6) -0.0004(2)
H9 H 0.5913(3) 0.4361(5) 0.4029(2)
H10 H 0.5061(3) 0.2760(6) 0.4469(2)
H11 H 0.3825(3) 0.3848(6) 0.4452(2)
H12 H 0.3453(3) 0.6574(6) 0.4032(2)
H13 H 0.4325(3) 0.8235(6) 0.3608(2)
H14 H 0.5041(2) 1.0873(5) 0.3461(2)
H15 H 0.4485(3) 1.2915(6) 0.2763(2)
H16 H 0.4562(3) 1.2516(6) 0.1786(2)
H17 H 0.5178(3) 1.0045(6) 0.1499(2)
H18 H 0.5699(3) 0.7926(6) 0.2183(2)
H19 H 0.7506(3) 0.6886(6) 0.3769(2)
H20 H 0.8297(3) 0.4768(6) 0.3442(2)
H21 H 0.7776(3) 0.2838(6) 0.2691(2)
H22 H 0.6481(3) 0.3021(6) 0.2252(2)
H23 H 0.5682(3) 0.5057(5) 0.2589(2)
H24 H 0.5914(3) 0.8279(6) 0.4695(2)
H25 H 0.6535(3) 1.0286(7) 0.5387(2)
H26 H 0.7387(3) 1.2316(6) 0.5136(2)
H27 H 0.7661(3) 1.2343(6) 0.4192(2)
H28 H 0.7035(3) 1.0363(6) 0.3495(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 1.25
N 0.68
O 0.68
P 1.05
|
1100391.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 02:15:26 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177941 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100391.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_1100391
loop_
_publ_author_name
'R\"ubenstahl, T.'
'Weller, F.'
'Harms, K.'
'Dehnicke, K.'
'Fenske, D.'
'Baum, G.'
_publ_section_title
;
Phosphaniminato-Komplexe des Titans. Synthese und Kristallstrukturen
von CpTiCl2(NPMe~3~), [TiCl~3~(NPMe~3~)]~2~, [Ti~2~Cl~5~(NPMe~2~Ph)~3~]
und [Ti~3~Cl~6~(NPMe~3~)~5~][BPh~4~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 10
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1741
_journal_page_last 1749
_journal_paper_doi 10.1002/zaac.19946201014
_journal_volume 620
_journal_year 1994
_chemical_formula_sum 'C8 H14 Cl2 N P Ti'
_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 12.026(1)
_cell_length_b 12.242(1)
_cell_length_c 17.667(1)
_cod_original_formula_sum 'C8 H14 Cl2 N1 P1 Ti1'
_cod_database_code 1100391
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,z
3 x,1/2-y,1/2+z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-z
7 -x,-1/2+y,-1/2-z
8 -1/2+x,y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti1 Ti 0.34270(5) -0.09578(5) 0.15853(3)
Cl1 Cl 0.4528(1) 0.05597(8) 0.17735(7)
Cl2 Cl 0.2030(1) -0.0277(1) 0.08184(7)
P1 P 0.51316(7) -0.24263(8) 0.05125(5)
N1 N 0.4249(3) -0.1719(2) 0.0965(2)
C1 C 0.4542(3) -0.2964(4) -0.0331(2)
C2 C 0.5641(4) -0.3552(4) 0.1047(3)
C3 C 0.6304(4) -0.1625(5) 0.0244(3)
H1 H 0.509(2) -0.338(2) -0.060(2)
H2 H 0.392(2) -0.342(2) -0.021(2)
H3 H 0.430(2) -0.236(2) -0.064(2)
H4 H 0.616(2) -0.399(3) 0.076(2)
H5 H 0.600(3) -0.329(3) 0.150(1)
H6 H 0.500(2) -0.399(3) 0.118(2)
H7 H 0.681(3) -0.207(3) -0.004(2)
H8 H 0.606(3) -0.103(2) -0.006(2)
H9 H 0.668(3) -0.135(3) 0.068(1)
C4 C 0.3728(7) -0.207(1) 0.2680(9)
C5 C 0.330(2) -0.1061(9) 0.2945(6)
C6 C 0.220(1) -0.094(1) 0.2664(8)
C7 C 0.1949(5) -0.188(1) 0.2225(7)
C8 C 0.289(1) -0.2581(8) 0.2235(6)
H10 H 0.4431(7) -0.235(1) 0.2781(9)
H11 H 0.368(2) -0.056(1) 0.3249(9)
H12 H 0.173(2) -0.035(2) 0.275(1)
H13 H 0.1282(8) -0.202(2) 0.197(1)
H14 H 0.295(2) -0.325(1) 0.1993(9)
C9? C 0.357(1) -0.226(1) 0.249(1)
C10? C 0.3720(7) -0.125(2) 0.2881(8)
C11? C 0.270(1) -0.0670(7) 0.2855(5)
C12? C 0.1918(5) -0.132(1) 0.2452(7)
C13? C 0.246(2) -0.230(1) 0.2229(7)
H15? H 0.411(1) -0.279(1) 0.243(1)
H16? H 0.437(1) -0.101(2) 0.311(1)
H17? H 0.256(1) 0.0014(8) 0.3065(9)
H18? H 0.1182(6) -0.113(2) 0.235(1)
H19? H 0.214(2) -0.287(2) 0.196(1)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Ti 1.46
|
1100392.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 02:15:26 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177941 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100392.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_1100392
loop_
_publ_author_name
'R\"ubenstahl, T.'
'Weller, F.'
'Harms, K.'
'Dehnicke, K.'
'Fenske, D.'
'Baum, G.'
_publ_section_title
;
Phosphaniminato-Komplexe des Titans. Synthese und Kristallstrukturen
von CpTiCl2(NPMe~3~), [TiCl~3~(NPMe~3~)]~2~, [Ti~2~Cl~5~(NPMe~2~Ph)~3~]
und [Ti~3~Cl~6~(NPMe~3~)~5~][BPh~4~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 10
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1741
_journal_page_last 1749
_journal_paper_doi 10.1002/zaac.19946201014
_journal_volume 620
_journal_year 1994
_chemical_formula_sum 'C6 H18 Cl6 N2 P2 Ti2'
_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 4
_cell_length_a 11.405(2)
_cell_length_b 11.122(3)
_cell_length_c 15.894(3)
_cod_database_code 1100392
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,z
3 x,1/2-y,1/2+z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-z
7 -x,-1/2+y,-1/2-z
8 -1/2+x,y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti1 Ti 0.06879(7) 0.06559(8) 0.06395(5)
P1 P -0.04004(12) -0.18578(12) 0.12820(8)
Cl1 Cl 0.13402(13) 0.05387(12) 0.20172(8)
Cl2 Cl 0.25560(11) 0.05576(13) 0.01536(8)
Cl3 Cl -0.04197(14) 0.22865(12) 0.09774(9)
N1 N -0.0099(3) -0.0790(3) 0.0597(2)
C1 C -0.1194(5) -0.3080(5) 0.0816(4)
C2 C -0.1282(5) -0.1265(5) 0.2105(3)
C3 C 0.0903(4) -0.2497(5) 0.1701(3)
H1 H -0.1310(27) -0.3707(14) 0.1232(7)
H2 H -0.0752(15) -0.3398(20) 0.0345(14)
H3 H -0.1950(13) -0.2794(8) 0.0620(19)
H4 H -0.1496(25) -0.1905(8) 0.2489(12)
H5 H -0.1987(15) -0.0912(27) 0.1868(4)
H6 H -0.0846(12) -0.0653(22) 0.2406(14)
H7 H 0.0701(4) -0.3107(19) 0.2112(14)
H8 H 0.1365(13) -0.1873(7) 0.1970(16)
H9 H 0.1355(13) -0.2858(23) 0.1250(4)
N1D N 0.0099(3) 0.0790(3) -0.0597(2)
Ti1D Ti -0.06879(7) -0.06559(8) -0.06395(5)
P1D P 0.04004(12) 0.18578(12) -0.12820(8)
Cl1D Cl -0.13402(13) -0.05387(12) -0.20172(8)
Cl2D Cl -0.25560(11) -0.05576(13) -0.01536(8)
Cl3D Cl 0.04197(14) -0.22865(12) -0.09774(9)
C1D C 0.1194(5) 0.3080(5) -0.0816(4)
C2D C 0.1282(5) 0.1265(5) -0.2105(3)
C3D C -0.0903(4) 0.2497(5) -0.1701(3)
H1D H 0.1310(27) 0.3707(14) -0.1232(7)
H2D H 0.0752(15) 0.3398(20) -0.0345(14)
H3D H 0.1950(13) 0.2794(8) -0.0620(19)
H4D H 0.1496(25) 0.1905(8) -0.2489(12)
H5D H 0.1987(15) 0.0912(27) -0.1868(4)
H6D H 0.0846(12) 0.0653(22) -0.2406(14)
H7D H -0.0701(4) 0.3107(19) -0.2112(14)
H8D H -0.1365(13) 0.1873(7) -0.1970(16)
H9D H -0.1355(13) 0.2858(23) -0.1250(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Ti 1.27
|