file int64 | a float64 | siga float64 | b float64 | sigb float64 | c float64 | sigc float64 | alpha float64 | sigalpha float64 | beta float64 | sigbeta float64 | gamma float64 | siggamma float64 | vol float64 | sigvol float64 | celltemp float64 | sigcelltemp float64 | diffrtemp float64 | sigdiffrtemp float64 | cellpressure float64 | sigcellpressure float64 | diffrpressure float64 | sigdiffrpressure float64 | thermalhist string | pressurehist string | compoundsource string | nel string | sg string | sgHall string | sgNumber int64 | commonname string | chemname string | mineral string | formula string | calcformula string | cellformula string | Z int64 | Zprime float64 | acce_code string | authors string | title string | journal string | year int64 | volume int64 | issue string | firstpage string | lastpage string | doi string | method string | radiation string | wavelength float64 | radType string | radSymbol string | Rall float64 | Robs float64 | Rref float64 | wRall float64 | wRobs float64 | wRref float64 | RFsqd float64 | RI float64 | gofall float64 | gofobs float64 | gofgt float64 | gofref float64 | duplicateof int64 | optimal int64 | status string | flags string | text string | svnrevision int64 | date string | time string | onhold string | cif_text string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1,000,000 | 7.8783 | 0.0002 | 10.4689 | 0.0001 | 16.068 | 0.0004 | 90 | null | 95.147 | 0.001 | 90 | null | 1,319.9 | 0.05 | 296 | 2 | 296 | 2 | null | null | null | null | 6 | P 1 21/n 1 | -P 2yn | 14 | - C5 H17 Al N2 O8 P2 - | - C5 H17 Al N2 O8 P2 - | - C20 H68 Al4 N8 O32 P8 - | 4 | 1 | GS1096 | Phan Thanh, S.; Marrot, J.; Renaudin, J.; Maisonneuve, V. | [H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H, a one-dimensional aluminophosphate | Acta Crystallographica, Section C | 2,000 | 56 | 9 | 1073 | 1074 | 10.1107/S0108270100008532 | 0.71073 | MoKα | 0.1073 | 0.0584 | null | 0.2069 | null | 0.1362 | null | null | 1.055 | null | null | 1.08 | 2,011,331 | null | has coordinates | Phan Thanh, S.; Marrot, J.; Renaudin, J.; Maisonneuve, V.
[H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H, a one-dimensional aluminophosphate
Acta Crystallographica, Section C
56(9)
(2000)
1073-1074 | 176,729 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,001 | 48.48 | null | 21.72 | null | 10.74 | null | 90 | null | 90 | null | 90 | null | 11,309.1 | null | 293 | null | 293 | null | null | null | null | null | 4 | P 21 21 21 | P 2ac 2ab | 19 | - C107 H142 N14 O26 - | - C107 H142 N14 O26 - | - C428 H568 N56 O104 - | 4 | 1 | Bachet, Bernard; Soyer, Alain; Billy, Isabelle; Mornon, Jean-Paul | Pristinamycin complex solved using Shake-and-Bake | null | null | 1.5418 | CuKα | null | 0.0771 | null | null | null | 0.0827 | null | null | null | null | null | 5.0878 | null | null | has coordinates | Bachet, Bernard; Soyer, Alain; Billy, Isabelle; Mornon, Jean-Paul
Pristinamycin complex solved using Shake-and-Bake
()
| 176,729 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,002 | 6.341 | 0.001 | 16.88 | 0.002 | 5.7798 | 0.0008 | 90 | null | 97.6 | 0.01 | 90 | null | 613.2 | 0.8 | null | null | null | null | null | null | null | null | 4 | P 1 21/n 1 | -P 2yn | 14 | Deuterated acid strontium oxalate | - C3 D3 O7 Sr - | - C3 D3 O7 Sr - | - C12 D12 O28 Sr4 - | 4 | 1 | Vanhoyland, G.; Bourée, F.; Van Bael, M. K.; Mullens, J.; Van Poucke, L. C. | Structure determination and refinement of acid strontium oxalate from X-ray and neutron powder diffraction | Journal of Solid State Chemistry | 2,001 | 157 | 2 | 283 | 288 | 10.1006/jssc.2000.9057 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Vanhoyland, G.; Bourée, F.; Van Bael, M. K.; Mullens, J.; Van Poucke, L. C.
Structure determination and refinement of acid strontium oxalate from X-ray and neutron powder diffraction
Journal of Solid State Chemistry
157(2)
(2001)
283-288 | 191,935 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,003 | 7.9661 | 0.0007 | 9.205 | 0.001 | 7.3198 | 0.0008 | 90 | null | 102.104 | 0.008 | 90 | null | 524.8 | 0.9 | null | null | null | null | null | null | null | null | 3 | P 1 21/c 1 | -P 2ybc | 14 | Anhydrous acid strontium oxalate | - C3 O6 Sr - | - C3 O6 Sr - | - C12 O24 Sr4 - | 4 | 1 | G. Vanhoyland; M.K. Van Bael; J. Mullens; L.C. Van Poucke | Structure determination of anhydrous acid strontium oxalate by conventional X-ray powder diffraction | Powder Diffraction | 2,001 | 16 | 4 | 224 | 226 | 10.1154/1.1401199 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | G. Vanhoyland; M.K. Van Bael; J. Mullens; L.C. Van Poucke
Structure determination of anhydrous acid strontium oxalate by conventional X-ray powder diffraction
Powder Diffraction
16(4)
(2001)
224-226 | 208,206 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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#$Revision: 208206 $
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7,015,747 | 18.517 | 0.0004 | 18.517 | 0.0004 | 11.0066 | 0.0003 | 90 | null | 90 | null | 90 | null | 3,773.94 | 0.15 | 158 | 2 | 158 | 2 | null | null | null | null | 7 | I -4 | I -4 | 82 | - C44 H58 Cu4 F12 N20 O25 S4 - | - C44 H52 Cu4 F12 N20 O25 S4 - | - C88 H104 Cu8 F24 N40 O50 S8 - | 2 | 0.25 | Anwar, Muhammad U.; Elliott, Andrew S.; Thompson, Laurence K.; Dawe, Louise N. | Complexes of functionally modified hydrazone ligands‒square, rectangular (M4), trigonal bipyramidal (M5) and pin-wheel (M6) motifs. | Dalton transactions (Cambridge, England : 2003) | 2,011 | 40 | 17 | 4623 | 4635 | 10.1039/c1dt10047e | 0.71075 | MoKα | 0.0357 | 0.0353 | null | null | 0.1024 | 0.1027 | null | null | null | null | null | 1.089 | null | null | has coordinates,has disorder | Anwar, Muhammad U.; Elliott, Andrew S.; Thompson, Laurence K.; Dawe, Louise N.
Complexes of functionally modified hydrazone ligands‒square, rectangular (M4), trigonal bipyramidal (M5) and pin-wheel (M6) motifs.
Dalton transactions (Cambridge, England : 2003)
40(17)
(2011)
4623-4635 | 179,861 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
#$Date: 2016-03-25 13:44:41 +0200 (Fri, 25 Mar 2016) $
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1,000,004 | 9.899 | 0.005 | 11.729 | 0.005 | 12.259 | 0.005 | 103.442 | 0.005 | 96.291 | 0.005 | 95.56 | 0.005 | 1,364.9 | 1.1 | 293 | 2 | 293 | 2 | null | null | null | null | 5 | P -1 | -P 1 | 2 | - C29 H30 Cu I P2 - | - C29 H30 Cu I P2 - | - C58 H60 Cu2 I2 P4 - | 2 | 1 | null | null | 0.7107 | MoKα | 0.0499 | 0.0469 | null | null | 0.132 | 0.1372 | null | null | null | null | null | 1.16 | null | null | has coordinates |
()
| 130,149 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
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1,000,005 | 11.217 | 0.002 | 8.1775 | 0.0015 | 19.887 | 0.004 | 90 | null | 105.999 | 0.004 | 90 | null | 1,753.4 | 0.5 | 298 | 2 | 298 | 2 | null | null | null | null | 5 | P 1 21/n 1 | -P 2yn | 14 | - F16 H3 O6 Sr5 V3 - | - F16 H3 O6 Sr5 V3 - | - F64 H12 O24 Sr20 V12 - | 4 | 1 | null | null | 0.71073 | MoKα | 0.0706 | 0.0382 | null | null | 0.0786 | 0.0835 | null | null | null | null | null | 0.927 | null | null | has coordinates |
()
| 176,435 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
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1,000,006 | 10.93 | 0.0009 | 12.7162 | 0.0011 | 15.7085 | 0.0013 | 90 | null | 90 | null | 90 | null | 2,183.3 | 0.3 | 150 | 2 | 150 | 2 | null | null | null | null | 5 | P 21 21 21 | P 2ac 2ab | 19 | tetracycline hydrochloride | - C22 H25 Cl N2 O8 - | - C22 H25 Cl N2 O8 - | - C88 H100 Cl4 N8 O32 - | 4 | 1 | Armel Le Bail | Personal Communication to COD | null | null | 0.6883 | synchrotron | 0.0633 | 0.0502 | null | null | 0.1116 | 0.1161 | null | null | null | null | null | 0.969 | null | null | has coordinates | Armel Le Bail
Personal Communication to COD
()
| 176,428 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
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1,000,007 | 9.7397 | null | 8.9174 | null | 5.2503 | null | 90 | null | 105.866 | null | 90 | null | 438.631 | null | null | null | null | null | null | null | 100 | null | DeKalb, New York | 4 | C 1 2/c 1 | -C 2yc | 15 | Diopside | - Ca Mg O6 Si2 - | - Ca4 Mg4 O24 Si8 - | - Ca4 Mg4 O24 Si8 - | null | null | Thompson, R. M.; Downs, R. T. | The crystal structure of diopside at pressure to 10 GPa Sample: P = 1 atm | American Mineralogist | 2,008 | 93 | 177 | 186 | 10.2138/am.2008.2684 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Thompson, R. M.; Downs, R. T.
The crystal structure of diopside at pressure to 10 GPa Sample: P = 1 atm
American Mineralogist
93
(2008)
177-186 | 282,068 | 2023-03-26 | 10:11:39 | #------------------------------------------------------------------------------
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1,000,008 | 9.7377 | null | 8.9151 | null | 5.2494 | null | 90 | null | 105.851 | null | 90 | null | 438.386 | null | null | null | null | null | null | null | 130,000 | null | DeKalb, New York | 4 | C 1 2/c 1 | -C 2yc | 15 | Diopside | - Ca Mg O6 Si2 - | - Ca4 Mg4 O24 Si8 - | - Ca4 Mg4 O24 Si8 - | null | null | Thompson, R. M.; Downs, R. T. | The crystal structure of diopside at pressure to 10 GPa Sample: P = 0.13 GPa | American Mineralogist | 2,008 | 93 | 177 | 186 | 10.2138/am.2008.2684 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Thompson, R. M.; Downs, R. T.
The crystal structure of diopside at pressure to 10 GPa Sample: P = 0.13 GPa
American Mineralogist
93
(2008)
177-186 | 282,068 | 2023-03-26 | 10:11:41 | #------------------------------------------------------------------------------
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1,000,009 | 9.6808 | null | 8.8488 | null | 5.218 | null | 90 | null | 105.606 | null | 90 | null | 430.513 | null | null | null | null | null | null | null | 2,320,000 | null | DeKalb, New York | 4 | C 1 2/c 1 | -C 2yc | 15 | Diopside | - Ca Mg O6 Si2 - | - Ca4 Mg4 O24 Si8 - | - Ca4 Mg4 O24 Si8 - | null | null | Thompson, R. M.; Downs, R. T. | The crystal structure of diopside at pressure to 10 GPa Sample: P = 2.32 GPa | American Mineralogist | 2,008 | 93 | 177 | 186 | 10.2138/am.2008.2684 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Thompson, R. M.; Downs, R. T.
The crystal structure of diopside at pressure to 10 GPa Sample: P = 2.32 GPa
American Mineralogist
93
(2008)
177-186 | 282,068 | 2023-03-26 | 10:11:41 | #------------------------------------------------------------------------------
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1,000,010 | 9.6341 | null | 8.7948 | null | 5.1926 | null | 90 | null | 105.421 | null | 90 | null | 424.129 | null | null | null | null | null | null | null | 4,220,000 | null | DeKalb, New York | 4 | C 1 2/c 1 | -C 2yc | 15 | Diopside | - Ca Mg O6 Si2 - | - Ca4 Mg4 O24 Si8 - | - Ca4 Mg4 O24 Si8 - | null | null | Thompson, R. M.; Downs, R. T. | The crystal structure of diopside at pressure to 10 GPa Sample: P = 4.22 GPa | American Mineralogist | 2,008 | 93 | 177 | 186 | 10.2138/am.2008.2684 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Thompson, R. M.; Downs, R. T.
The crystal structure of diopside at pressure to 10 GPa Sample: P = 4.22 GPa
American Mineralogist
93
(2008)
177-186 | 282,068 | 2023-03-26 | 10:11:44 | #------------------------------------------------------------------------------
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1,000,011 | 9.6135 | null | 8.7695 | null | 5.1813 | null | 90 | null | 105.337 | null | 90 | null | 421.256 | null | null | null | null | null | null | null | 5,110,000 | null | DeKalb, New York | 4 | C 1 2/c 1 | -C 2yc | 15 | Diopside | - Ca Mg O6 Si2 - | - Ca4 Mg4 O24 Si8 - | - Ca4 Mg4 O24 Si8 - | null | null | Thompson, R. M.; Downs, R. T. | The crystal structure of diopside at pressure to 10 GPa Sample: P = 5.11 GPa | American Mineralogist | 2,008 | 93 | 177 | 186 | 10.2138/am.2008.2684 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Thompson, R. M.; Downs, R. T.
The crystal structure of diopside at pressure to 10 GPa Sample: P = 5.11 GPa
American Mineralogist
93
(2008)
177-186 | 282,068 | 2023-03-26 | 10:11:44 | #------------------------------------------------------------------------------
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1,000,012 | 9.5731 | null | 8.7197 | null | 5.158 | null | 90 | null | 105.203 | null | 90 | null | 415.493 | null | null | null | null | null | null | null | 7,080,000 | null | DeKalb, New York | 4 | C 1 2/c 1 | -C 2yc | 15 | Diopside | - Ca Mg O6 Si2 - | - Ca4 Mg4 O24 Si8 - | - Ca4 Mg4 O24 Si8 - | null | null | Thompson, R. M.; Downs, R. T. | The crystal structure of diopside at pressure to 10 GPa Sample: P = 7.08 GPa | American Mineralogist | 2,008 | 93 | 177 | 186 | 10.2138/am.2008.2684 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Thompson, R. M.; Downs, R. T.
The crystal structure of diopside at pressure to 10 GPa Sample: P = 7.08 GPa
American Mineralogist
93
(2008)
177-186 | 282,068 | 2023-03-26 | 10:11:44 | #------------------------------------------------------------------------------
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7,015,746 | 17.217 | 0.004 | 17.217 | 0.004 | 11.169 | 0.003 | 90 | null | 90 | null | 90 | null | 3,310.8 | 1.4 | 153 | 2 | 153 | 2 | null | null | null | null | 5 | P 42/n :2 | -P 4bc | 86 | - C40 H56 N24 Ni4 O24 - | - C40 H56 N24 Ni4 O24 - | - C80 H112 N48 Ni8 O48 - | 2 | 0.25 | Anwar, Muhammad U.; Elliott, Andrew S.; Thompson, Laurence K.; Dawe, Louise N. | Complexes of functionally modified hydrazone ligands–square, rectangular (M4), trigonal bipyramidal (M5) and pin-wheel (M6) motifs. | Dalton transactions (Cambridge, England : 2003) | 2,011 | 40 | 17 | 4623 | 4635 | 10.1039/c1dt10047e | 0.71075 | MoKα | 0.1113 | 0.1088 | null | null | 0.2611 | 0.2633 | null | null | null | null | null | 1.253 | null | null | has coordinates | Anwar, Muhammad U.; Elliott, Andrew S.; Thompson, Laurence K.; Dawe, Louise N.
Complexes of functionally modified hydrazone ligands–square, rectangular (M4), trigonal bipyramidal (M5) and pin-wheel (M6) motifs.
Dalton transactions (Cambridge, England : 2003)
40(17)
(2011)
4623-4635 | 301,847 | 2025-08-21 | 11:39:34 | #------------------------------------------------------------------------------
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1,000,013 | 9.5557 | null | 8.6951 | null | 5.1474 | null | 90 | null | 105.148 | null | 90 | null | 412.826 | null | null | null | null | null | null | null | 8,010,000 | null | DeKalb, New York | 4 | C 1 2/c 1 | -C 2yc | 15 | Diopside | - Ca Mg O6 Si2 - | - Ca4 Mg4 O24 Si8 - | - Ca4 Mg4 O24 Si8 - | null | null | Thompson, R. M.; Downs, R. T. | The crystal structure of diopside at pressure to 10 GPa Sample: P = 8.01 GPa | American Mineralogist | 2,008 | 93 | 177 | 186 | 10.2138/am.2008.2684 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Thompson, R. M.; Downs, R. T.
The crystal structure of diopside at pressure to 10 GPa Sample: P = 8.01 GPa
American Mineralogist
93
(2008)
177-186 | 282,068 | 2023-03-26 | 10:11:44 | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
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1,000,014 | 9.5391 | null | 8.6752 | null | 5.1385 | null | 90 | null | 105.106 | null | 90 | null | 410.536 | null | null | null | null | null | null | null | 8,880,000 | null | DeKalb, New York | 4 | C 1 2/c 1 | -C 2yc | 15 | Diopside | - Ca Mg O6 Si2 - | - Ca4 Mg4 O24 Si8 - | - Ca4 Mg4 O24 Si8 - | null | null | Thompson, R. M.; Downs, R. T. | The crystal structure of diopside at pressure to 10 GPa Sample: P = 8.88 GPa | American Mineralogist | 2,008 | 93 | 177 | 186 | 10.2138/am.2008.2684 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Thompson, R. M.; Downs, R. T.
The crystal structure of diopside at pressure to 10 GPa Sample: P = 8.88 GPa
American Mineralogist
93
(2008)
177-186 | 282,068 | 2023-03-26 | 10:11:44 | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
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1,000,015 | 9.527 | null | 8.6587 | null | 5.1306 | null | 90 | null | 105.067 | null | 90 | null | 408.681 | null | null | null | null | null | null | null | 9,500,000 | null | DeKalb, New York | 4 | C 1 2/c 1 | -C 2yc | 15 | Diopside | - Ca Mg O6 Si2 - | - Ca4 Mg4 O24 Si8 - | - Ca4 Mg4 O24 Si8 - | null | null | Thompson, R. M.; Downs, R. T. | The crystal structure of diopside at pressure to 10 GPa Sample: P = 9.50 GPa | American Mineralogist | 2,008 | 93 | 177 | 186 | 10.2138/am.2008.2684 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Thompson, R. M.; Downs, R. T.
The crystal structure of diopside at pressure to 10 GPa Sample: P = 9.50 GPa
American Mineralogist
93
(2008)
177-186 | 282,068 | 2023-03-26 | 10:11:44 | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
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1,000,016 | 9.5164 | null | 8.6449 | null | 5.1246 | null | 90 | null | 105.033 | null | 90 | null | 407.164 | null | null | null | null | null | null | null | 10,160,000 | null | DeKalb, New York | 4 | C 1 2/c 1 | -C 2yc | 15 | Diopside | - Ca Mg O6 Si2 - | - Ca4 Mg4 O24 Si8 - | - Ca4 Mg4 O24 Si8 - | null | null | Thompson, R. M.; Downs, R. T. | The crystal structure of diopside at pressure to 10 GPa Sample: P = 10.16 GPa | American Mineralogist | 2,008 | 93 | 177 | 186 | 10.2138/am.2008.2684 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Thompson, R. M.; Downs, R. T.
The crystal structure of diopside at pressure to 10 GPa Sample: P = 10.16 GPa
American Mineralogist
93
(2008)
177-186 | 282,068 | 2023-03-26 | 10:11:44 | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
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1,000,017 | 4.7606 | 0.0005 | 4.7606 | 0.0005 | 12.994 | 0.001 | 90 | null | 90 | null | 120 | null | 255 | null | null | null | null | null | null | null | null | null | 2 | R -3 c :H | -R 3 2"c | 167 | Aluminium oxide | Corundum | - Al2 O3 - | - Al2 O3 - | - Al12 O18 - | 6 | 0.166667 | Tsirelson, V G; Antipin, M Y; Gerr, R G; Ozerov, R P; Struchkov, Y T | Ruby structure peculiarities derived from X-ray data. Localization of chromium atoms and electron deformation density | Physica Status Solidi, Sectio A: Applied Research | 1,985 | 87 | 425 | 433 | 10.1002/pssa.2210870204 | null | 0.063 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Tsirelson, V G; Antipin, M Y; Gerr, R G; Ozerov, R P; Struchkov, Y T
Ruby structure peculiarities derived from X-ray data. Localization of chromium atoms and electron deformation density
Physica Status Solidi, Sectio A: Applied Research
87
(1985)
425-433 | 303,120 | 2025-10-31 | 16:24:54 | #------------------------------------------------------------------------------
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7,015,745 | 19.798 | 0.002 | 23.098 | 0.002 | 32.469 | 0.003 | 90 | null | 90 | null | 90 | null | 14,848 | 2 | 153 | 2 | 153 | 2 | null | null | null | null | 5 | F d d d :2 | -F 2uv 2vw | 70 | - C52 H80 N24 Ni4 O24 - | - C52 H80 N24 Ni4 O24 - | - C416 H640 N192 Ni32 O192 - | 8 | 0.25 | Anwar, Muhammad U.; Elliott, Andrew S.; Thompson, Laurence K.; Dawe, Louise N. | Complexes of functionally modified hydrazone ligands–square, rectangular (M4), trigonal bipyramidal (M5) and pin-wheel (M6) motifs. | Dalton transactions (Cambridge, England : 2003) | 2,011 | 40 | 17 | 4623 | 4635 | 10.1039/c1dt10047e | 0.71075 | MoKα | 0.0713 | 0.0703 | null | null | 0.1706 | 0.1711 | null | null | null | null | null | 1.207 | null | null | has coordinates | Anwar, Muhammad U.; Elliott, Andrew S.; Thompson, Laurence K.; Dawe, Louise N.
Complexes of functionally modified hydrazone ligands–square, rectangular (M4), trigonal bipyramidal (M5) and pin-wheel (M6) motifs.
Dalton transactions (Cambridge, England : 2003)
40(17)
(2011)
4623-4635 | 301,847 | 2025-08-21 | 11:39:34 | #------------------------------------------------------------------------------
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1,000,018 | 9.812 | 0.002 | 11.141 | 0.001 | 11.443 | 0.002 | 82.47 | 0.01 | 77.56 | 0.01 | 89.46 | 0.01 | 1,210.8 | 0.3 | 293 | 2 | 293 | 2 | null | null | null | null | 3 | P -1 | -P 1 | 2 | (1SR,2RS,5RS,6SR,8RS)-7,7-dimethyltricyclo[6.2.1.0^1,6^]undecane-2,5,6-triol | - C13 H22 O3 - | - C13 H22 O3 - | - C52 H88 O12 - | 4 | 2 | SK1554 | Mondal, Swastik; Mukherjee, Monika; Roy, Arnab; Mukherjee, Debabrata; Helliwell, Madeleine | (1SR,2RS,5RS,6SR,8RS)-7,7-dimethyltricyclo[6.2.1.0^1,6^]undecane-2,5,6-triol: a supramolecular framework built from O-H...O hydrogen bonds | Acta Crystallographica, Section C | 2,002 | 58 | 8 | o474 | o476 | 10.1107/S0108270102010843 | 0.7107 | MoKα | 0.094 | 0.054 | null | null | 0.132 | 0.156 | null | null | null | null | null | 1.101 | 2,012,894 | null | has coordinates | Mondal, Swastik; Mukherjee, Monika; Roy, Arnab; Mukherjee, Debabrata; Helliwell, Madeleine
(1SR,2RS,5RS,6SR,8RS)-7,7-dimethyltricyclo[6.2.1.0^1,6^]undecane-2,5,6-triol: a supramolecular framework built from O-H...O hydrogen bonds
Acta Crystallographica, Section C
58(8)
(2002)
o474-o476 | 277,833 | 2022-09-14 | 15:22:10 | #------------------------------------------------------------------------------
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1,000,019 | 12.1194 | 0.0014 | 10.2869 | 0.0008 | 12.5048 | 0.0016 | 90 | null | 115.864 | 0.008 | 90 | null | 1,402.8 | 0.3 | 293 | 2 | 293 | 2 | null | null | null | null | 4 | P 1 21/c 1 | -P 2ybc | 14 | 2'-hydroxyl-4''-dimethylaminochalcone | 3-[4-(dimethylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one | - C17 H17 N O2 - | - C17 H17 N O2 - | - C68 H68 N4 O8 - | 4 | 1 | OB1067 | Liu, Zhiqiang; Fang, Qi; Yu, Wentao; Xue, Gang; Cao, Duxia; Jiang, Minhua | 2'-Hydroxyl-4''-dimethylaminochalcone | Acta Crystallographica, Section C | 2,002 | 58 | 8 | o445 | o446 | 10.1107/S0108270102010247 | 0.71073 | MoKα | 0.126 | 0.065 | null | null | 0.178 | 0.216 | null | null | null | null | null | 1.005 | 2,012,891 | null | has coordinates | Liu, Zhiqiang; Fang, Qi; Yu, Wentao; Xue, Gang; Cao, Duxia; Jiang, Minhua
2'-Hydroxyl-4''-dimethylaminochalcone
Acta Crystallographica, Section C
58(8)
(2002)
o445-o446 | 176,729 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,020 | 8.0566 | 0.0016 | 17.754 | 0.004 | 13.083 | 0.003 | 90 | null | 94.2 | 0.03 | 90 | null | 1,866.4 | 0.6 | 293 | 2 | 293 | 2 | null | null | null | null | 5 | P 1 21/n 1 | -P 2yn | 14 | cis-dichlorobis(triethylarsine)platinum(II) | - C12 H30 As2 Cl2 Pt - | - C12 H30 As2 Cl2 Pt - | - C48 H120 As8 Cl8 Pt4 - | 4 | 1 | Otto, Stefanus; Muller, Alfred Johannes | cis-Dichlorobis(triethylarsine)platinum(II) and cis-dichlorobis(triethylphosphine)platinum(II) | Acta Crystallographica, Section C: Crystal Structure Communications | 2,001 | 57 | 12 | 1405 | 1407 | 10.1107/S0108270101016043 | 0.71073 | MoKα | 0.0584 | 0.0343 | null | null | 0.0661 | 0.072 | null | null | null | null | null | 0.93 | 2,012,394 | null | has coordinates | Otto, Stefanus; Muller, Alfred Johannes
cis-Dichlorobis(triethylarsine)platinum(II) and cis-dichlorobis(triethylphosphine)platinum(II)
Acta Crystallographica, Section C: Crystal Structure Communications
57(12)
(2001)
1405-1407 | 209,639 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,021 | 19.967 | 0.002 | 7.5484 | 0.0009 | 9.1666 | 0.0013 | 90 | null | 102.967 | 0.011 | 90 | null | 1,346.3 | 0.3 | 293 | 2 | 293 | 2 | null | null | null | null | 5 | P 1 21/c 1 | -P 2ybc | 14 | 8,9-Dimethoxy-6,10b-dihydro-1-oxo-5H-thiazolo[2,3-a]isoquinolin-3-one | - C13 H15 N O4 S - | - C13 H15 N O4 S - | - C52 H60 N4 O16 S4 - | 4 | 1 | Gzella, Andrzej; Rozwadowska, Maria D.; Sulima, Agnieszka | Two dihydro-5H-thiazolinono[2,3-a]isoquinoline S-oxides | Acta Crystallographica, Section C | 2,001 | 57 | 12 | 1454 | 1456 | 10.1107/S0108270101016638 | 1.54178 | CuKα | 0.0641 | 0.0499 | null | null | 0.1464 | 0.1583 | null | null | null | null | null | 1.044 | 2,012,368 | null | has coordinates | Gzella, Andrzej; Rozwadowska, Maria D.; Sulima, Agnieszka
Two dihydro-5H-thiazolinono[2,3-a]isoquinoline S-oxides
Acta Crystallographica, Section C
57(12)
(2001)
1454-1456 | 176,729 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,022 | 5.38 | 0.001 | 5.44 | 0.001 | 7.639 | 0.001 | 90 | null | 90 | null | 90 | null | 223.6 | null | null | null | null | null | null | null | null | null | from Benitoite Gem mine, San Benito Co., California,USA | 3 | P b n m | -P 2c 2ab | 62 | Calcium titanate | Perovskite | - Ca O3 Ti - | - Ca O3 Ti - | - Ca4 O12 Ti4 - | 4 | 0.5 | Beran, A; Libowitzky, E; Armbruster, T | A single-crystal infrared spectroscopic and X-ray diffraction study of untwinned San Benito perovskite containing O H groups | Canadian Mineralogist | 1,996 | 34 | 803 | 809 | null | 0.027 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Beran, A; Libowitzky, E; Armbruster, T
A single-crystal infrared spectroscopic and X-ray diffraction study of untwinned San Benito perovskite containing O H groups
Canadian Mineralogist
34
(1996)
803-809 | 282,068 | 2023-03-26 | 10:11:44 | #------------------------------------------------------------------------------
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7,015,744 | 14.7586 | 0.0016 | 14.7586 | 0.0016 | 27.279 | 0.003 | 90 | null | 90 | null | 90 | null | 5,941.8 | 1.1 | 153 | 2 | 153 | 2 | null | null | null | null | 6 | I 41/a :2 | -I 4ad | 88 | - C36 H40 Cl4 Cu4 N28 O24 - | - C36 H32 Cl4 Cu4 N28 O24 - | - C144 H128 Cl16 Cu16 N112 O96 - | 4 | 0.25 | Anwar, Muhammad U.; Elliott, Andrew S.; Thompson, Laurence K.; Dawe, Louise N. | Complexes of functionally modified hydrazone ligands‒square, rectangular (M4), trigonal bipyramidal (M5) and pin-wheel (M6) motifs. | Dalton transactions (Cambridge, England : 2003) | 2,011 | 40 | 17 | 4623 | 4635 | 10.1039/c1dt10047e | 0.71075 | MoKα | 0.083 | 0.0813 | null | null | 0.2364 | 0.239 | null | null | null | null | null | 1.113 | null | null | has coordinates | Anwar, Muhammad U.; Elliott, Andrew S.; Thompson, Laurence K.; Dawe, Louise N.
Complexes of functionally modified hydrazone ligands‒square, rectangular (M4), trigonal bipyramidal (M5) and pin-wheel (M6) motifs.
Dalton transactions (Cambridge, England : 2003)
40(17)
(2011)
4623-4635 | 179,861 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,023 | 7.9296 | 0.0001 | 9.3275 | 0.0002 | 6.2555 | 0.0001 | 107.16 | 0.001 | 101.011 | 0.001 | 105.83 | 0.001 | 406.34 | 0.01 | null | null | null | null | null | null | null | null | 4 | P -1 | -P 1 | 2 | - Cu3 Fe4 O24 P6 - | - Cu2.9376 Fe4 O24 P6 - | - Cu2.9376 Fe4 O24 P6 - | null | null | null | null | powder diffraction | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates |
()
| 176,435 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,024 | 8.9928 | 0.0001 | 11.2809 | 0.0002 | 5.48116 | 0.00009 | 90 | null | 90 | null | 90 | null | 556.05 | 0.02 | 293 | 2 | 293 | 2 | null | null | null | null | 3 | C m c 21 | C 2c -2 | 36 | gadolinium gallium oxide | trigadolinium galium oxide | - Ga Gd3 O6 - | - Ga Gd3 O6 - | - Ga4 Gd12 O24 - | 4 | 0.5 | BR1230 | Yamane, Hisanori; Sakamoto, Takashi; Kubota, Shun-ichi; Shimada, Masahiko | Gd~3~GaO~6~ by X-ray powder diffraction | Acta Crystallographica, Section C | 1,999 | 55 | 4 | 479 | 481 | 10.1107/S0108270198016096 | null | CuKα~1~,α~2~ | 0.0247 | null | null | null | null | null | null | null | 1.3236 | null | null | null | 2,008,330 | null | has coordinates | Yamane, Hisanori; Sakamoto, Takashi; Kubota, Shun-ichi; Shimada, Masahiko
Gd~3~GaO~6~ by X-ray powder diffraction
Acta Crystallographica, Section C
55(4)
(1999)
479-481 | 176,435 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,025 | 5.0125 | 0.0003 | 5.0125 | 0.0003 | 3.9873 | 0.0002 | 90 | null | 90 | null | 120 | null | 86.76 | null | null | null | null | null | null | null | null | null | 2 | P 6/m m m | -P 6 2 | 191 | - La Ni5 - | - La Ni5 - | - La Ni5 - | 1 | 0.041667 | Kisi, E. H.; Buckley, C. E.; Gray, E. M. | The hydrogen activation of LaNi~5~ | Journal of Alloys and Compounds | 1,992 | 185 | 2 | 369 | 384 | 10.1016/0925-8388(92)90484-Q | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Kisi, E. H.; Buckley, C. E.; Gray, E. M.
The hydrogen activation of LaNi~5~
Journal of Alloys and Compounds
185(2)
(1992)
369-384 | 174,702 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,026 | 3.085 | null | 3.085 | null | 3.523 | null | 90 | null | 90 | null | 120 | null | 29.04 | null | null | null | null | null | null | null | null | null | 2 | P 6/m m m | -P 6 2 | 191 | - B2 Mg - | - B2 Mg - | - B2 Mg - | 1 | 0.041667 | J. Appl. Chem. USSR, engl. trans. | 1,971 | 44 | 970 | 974 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates |
J. Appl. Chem. USSR, engl. trans.
44
(1971)
970-974 | 176,435 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,027 | 5.182 | 0.015 | 7.893 | 0.002 | 6.506 | 0.016 | 90 | null | 90 | null | 90 | null | 266.1 | null | null | null | null | null | null | null | null | null | 3 | C m c m | -C 2c 2 | 63 | Magnesium sulfate | - Mg O4 S - | - Mg O4 S - | - Mg4 O16 S4 - | 4 | 0.25 | Rentzeperis, P J; Soldatos, C T | The Crystal Structure of the Anhydrous Magnesium Sulfate | Acta Crystallographica (1,1948-23,1967) | 1,958 | 11 | 686 | 688 | 10.1107/S0365110X58001857 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Rentzeperis, P J; Soldatos, C T
The Crystal Structure of the Anhydrous Magnesium Sulfate
Acta Crystallographica (1,1948-23,1967)
11
(1958)
686-688 | 130,149 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,028 | 8.875 | 0.001 | 8.875 | 0.001 | 8.875 | 0.001 | 90 | null | 90 | null | 90 | null | 699 | 0.1 | null | null | null | null | null | null | null | null | 5 | P -4 3 n | P -4n 2 3 | 218 | Tetrasodium trialuminium tris(silicate) chloride | Sodalite | - Al6 Cl2 Na8 O24 Si6 - | - Al6 Cl2 Na8 O24 Si6 - | - Al6 Cl2 Na8 O24 Si6 - | 1 | 0.041667 | Hassan, I.; Grundy, H. D. | The Crystal Structures of Sodalite-Group Minerals | Acta Crystallographica, Section B: Structural Science | 1,984 | 40 | 1 | 6 | 13 | 10.1107/s0108768184001683 | null | 0.017 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Hassan, I.; Grundy, H. D.
The Crystal Structures of Sodalite-Group Minerals
Acta Crystallographica, Section B: Structural Science
40(1)
(1984)
6-13 | 203,897 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,029 | 7.82927 | 0.00007 | 7.82927 | 0.00007 | 5.70757 | 0.00006 | 90 | null | 90 | null | 120 | null | 303 | null | null | null | null | null | null | null | null | null | 5 | P 3 1 c | P 3 -2c | 159 | Yttrium alumosilicate nitrogen oxide * | - Al2.7 N15.1 O0.9 Si9.3 Y0.5 - | - Al2.76 N15.04 O0.96 Si9.24 Y0.544 - | - Al2.76 N15.04 O0.96 Si9.24 Y0.544 - | 1 | 0.166667 | Izumi, F.; Mitomo, M.; Bando, Y. | Rietveld refinements for calcium and yttrium containing α-sialons | Journal of Materials Science | 1,984 | 19 | 9 | 3115 | 3120 | 10.1007/BF01026991 | null | 0.059 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Izumi, F.; Mitomo, M.; Bando, Y.
Rietveld refinements for calcium and yttrium containing α-sialons
Journal of Materials Science
19(9)
(1984)
3115-3120 | 200,129 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,030 | 3.8203 | 0.00008 | 3.88548 | 0.0001 | 11.68349 | 0.00023 | 90 | null | 90 | null | 90 | null | 173.4 | null | null | null | null | null | null | null | null | null | 4 | P m m m | -P 2 2 | 47 | Yttrium barium copper oxide (1/2/3/6.9) | - Ba2 Cu3 O6.9 Y - | - Ba2 Cu3 O6.91 Y - | - Ba2 Cu3 O6.91 Y - | 1 | 0.125 | Williams, A; Kwei, G H; Dreele, R B von; Larson, A C; Raistrick, I D; Bish, D L | Joint X-ray and neutron refinement of the structure of superconducting YBa~2~Cu~3~O~7-x~: precision structure, anisotropic thermal parameters, strain and cation disorder | Physical Review, Serie 3. B - Condensed Matter (18,1978-) | 1,988 | 37 | 7960 | 7962 | 10.1103/PhysRevB.37.7960 | null | 0.0524 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Williams, A; Kwei, G H; Dreele, R B von; Larson, A C; Raistrick, I D; Bish, D L
Joint X-ray and neutron refinement of the structure of superconducting YBa~2~Cu~3~O~7-x~: precision structure, anisotropic thermal parameters, strain and cation disorder
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
37
(1988)
79... | 130,149 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,031 | 3.8402 | 0.0001 | 3.8708 | 0.0001 | 27.2309 | 0.0003 | 90 | null | 90 | null | 90 | null | 404.8 | null | 295 | null | null | null | null | null | null | null | 4 | A m m m | -A 2 2 | 65 | - Ba2 Cu4 O8 Y - | - Ba2 Cu4 O8 Y - | - Ba4 Cu8 O16 Y2 - | 2 | 0.125 | Lightfoot, P.; Pei, S.; Jorgensen, J. D.; Yamada, Y.; Matsumoto, T.; Izumi, F.; Kodama, Y. | Redetermination of the structure of the 80 K superconductor YBa~2~Cu~4~O~8~ by time-of-flight neutron powder diffraction | Acta Crystallographica Section C | 1,991 | 47 | 1143 | 1145 | 10.1107/S0108270190011271 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Lightfoot, P.; Pei, S.; Jorgensen, J. D.; Yamada, Y.; Matsumoto, T.; Izumi, F.; Kodama, Y.
Redetermination of the structure of the 80 K superconductor YBa~2~Cu~4~O~8~ by time-of-flight neutron powder diffraction
Acta Crystallographica Section C
47
(1991)
1143-1145 | 198,383 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,032 | 4.7605 | 0.00005 | 4.7605 | 0.00005 | 12.9956 | 0.0002 | 90 | null | 90 | null | 120 | null | 255.1 | null | null | null | null | null | null | null | null | null | 2 | R -3 c :H | -R 3 2"c | 167 | Aluminium oxide - $-alpha | Corundum | - Al2 O3 - | - Al2 O3 - | - Al12 O18 - | 6 | 0.166667 | Lutterotti, L; Scardi, P | Simultaneous structure and size-strain refinement by the Rietveld method | Journal of Applied Crystallography | 1,990 | 23 | 246 | 252 | 10.1107/S0021889890002382 | null | 0.038 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Lutterotti, L; Scardi, P
Simultaneous structure and size-strain refinement by the Rietveld method
Journal of Applied Crystallography
23
(1990)
246-252 | 202,022 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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7,015,743 | 13.1328 | 0.0012 | 29.758 | 0.003 | 27.266 | 0.003 | 90 | null | 104.666 | 0.002 | 90 | null | 10,308.5 | 1.8 | 158 | 2 | 158 | 2 | null | null | null | null | 9 | P 1 21/c 1 | -P 2ybc | 14 | - C84 H80 B2 Co5 F14 N30 O16 S6 Si - | - C84 H60 B2 Co5 F14 N30 O6 S6 Si - | - C336 H240 B8 Co20 F56 N120 O24 S24 Si4 - | 4 | 1 | Anwar, Muhammad U.; Elliott, Andrew S.; Thompson, Laurence K.; Dawe, Louise N. | Complexes of functionally modified hydrazone ligands‒square, rectangular (M4), trigonal bipyramidal (M5) and pin-wheel (M6) motifs. | Dalton transactions (Cambridge, England : 2003) | 2,011 | 40 | 17 | 4623 | 4635 | 10.1039/c1dt10047e | 0.71075 | MoKα | 0.1152 | 0.0965 | null | null | 0.2134 | 0.2244 | null | null | null | null | null | 1.142 | null | null | has coordinates,has disorder | Anwar, Muhammad U.; Elliott, Andrew S.; Thompson, Laurence K.; Dawe, Louise N.
Complexes of functionally modified hydrazone ligands‒square, rectangular (M4), trigonal bipyramidal (M5) and pin-wheel (M6) motifs.
Dalton transactions (Cambridge, England : 2003)
40(17)
(2011)
4623-4635 | 179,861 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,033 | 5.3126 | 0.0005 | 8.8958 | 0.0005 | 6.4284 | 0.0005 | 90 | null | 90 | null | 90 | null | 303.8 | null | null | null | null | null | null | null | null | null | from Anglesarke, Lancashire, England | 3 | P m c n | -P 2n 2a | 62 | Barium carbonate | Witherite | - C Ba O3 - | - C Ba O3 - | - C4 Ba4 O12 - | 4 | 0.5 | de Villiers, J. P. R. | Crystal structures of aragonite, strontianite, and witherite | American Mineralogist | 1,971 | 56 | 758 | 767 | null | 0.033 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | de Villiers, J. P. R.
Crystal structures of aragonite, strontianite, and witherite
American Mineralogist
56
(1971)
758-767 | 301,771 | 2025-08-18 | 12:22:43 | #------------------------------------------------------------------------------
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1,000,034 | 8.173 | 0.001 | 12.869 | 0.001 | 14.165 | 0.001 | 93.113 | 0.006 | 115.913 | 0.006 | 91.261 | 0.006 | 1,336.3 | null | null | null | null | null | null | null | null | null | from Val Plasmeda, Tyrol, Austria | 4 | P -1 | -P 1 | 2 | Calcium tecto-dialumodisilicate | Anorthite | - Al2 Ca O8 Si2 - | - Al2 Ca O8 Si2 - | - Al16 Ca8 O64 Si16 - | 8 | 4 | Wainwright, J E; Starkey, J | A refinement of the structure of anorthite | Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) | 1,971 | 133 | 75 | 84 | null | 0.06 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Wainwright, J E; Starkey, J
A refinement of the structure of anorthite
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977)
133
(1971)
75-84 | 130,149 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,035 | 9.699 | 0.001 | 8.844 | 0.001 | 5.272 | 0.001 | 90 | null | 106.97 | 0.02 | 90 | null | 432.5 | null | null | null | null | null | null | null | null | null | from Kakanui, New Zealand | 7 | C 1 2/c 1 | -C 2yc | 15 | Sodium calcium magnesium iron titanium alumosilicate * | Augite | - Al0.34 Ca0.6 Fe0.2 Mg0.9 Na0.1 O6 Si1.82 - | - Al0.342 Ca0.616 Fe0.21 Mg0.902 Na0.09 O6 Si1.82 Ti0.02 - | - Al1.368 Ca2.464 Fe0.84 Mg3.608 Na0.36 O24 Si7.28 Ti0.08 - | 4 | 0.5 | Clark, J R; Appleman, D E; Papike, J J | Crystal-Chemical Characterization of Clinopyroxenes based on Eight New Structure Refinements | Mineralogical Society of America: Special Papers | 1,969 | 2 | 31 | 50 | null | 0.049 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Clark, J R; Appleman, D E; Papike, J J
Crystal-Chemical Characterization of Clinopyroxenes based on Eight New Structure Refinements
Mineralogical Society of America: Special Papers
2
(1969)
31-50 | 176,435 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,036 | 5.33 | 0.05 | 9.18 | 0.05 | 28.85 | 0.1 | 90 | null | 93.25 | 0.25 | 90 | null | 1,409.3 | null | null | null | null | null | null | null | null | null | 4 | C 1 c 1 | C -2yc | 9 | Trimagnesium dihydrogen phyllo-silicate | Vermiculite | - H2 Mg3 O12 Si4 - | - H2 Mg3 O12 Si4 - | - H8 Mg12 O48 Si16 - | 4 | 1 | Hendricks, S B; Jefferson, M E | Crystal structure of vermiculites and mixed vermiculite-chlorites | American Mineralogist | 1,938 | 23 | 851 | 862 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Hendricks, S B; Jefferson, M E
Crystal structure of vermiculites and mixed vermiculite-chlorites
American Mineralogist
23
(1938)
851-862 | 130,149 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,037 | 8.884 | 0.004 | 5.458 | 0.003 | 7.153 | 0.003 | 90 | null | 90 | null | 90 | null | 346.8 | null | null | null | null | null | null | null | null | null | from Cow Green Mine, Teesdale, Durham, England | 3 | P n m a | -P 2ac 2n | 62 | Barium sulfate | Barite | - Ba O4 S - | - Ba O4 S - | - Ba4 O16 S4 - | 4 | 0.5 | Colville, A A; Staudhammer, K | A Refinement of the Structure of Barite | American Mineralogist | 1,967 | 52 | 1877 | 1880 | null | 0.051 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Colville, A A; Staudhammer, K
A Refinement of the Structure of Barite
American Mineralogist
52
(1967)
1877-1880 | 303,120 | 2025-10-31 | 16:25:05 | #------------------------------------------------------------------------------
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1,000,038 | 5.345 | 0.001 | 9.258 | 0.002 | 10.222 | 0.002 | 90 | null | 100.23 | 0.02 | 90 | null | 497.8 | null | null | null | null | null | null | null | null | null | from Valle de Cervo, Vercelli, Italy | 7 | C 1 2/m 1 | -C 2y | 12 | Potassium iron dimagnesium phyllo-alumotrisilicate dihydroxide | Biotite | - Al Fe H2 K Mg2 O12 Si3 - | - Al Fe H2 K Mg2 O12 Si3 - | - Al2 Fe2 H4 K2 Mg4 O24 Si6 - | 2 | 0.25 | Brigatti, M F; Davoli, P | Crystal structure refinement of 1M plutonic biotites | American Mineralogist | 1,990 | 75 | 305 | 313 | null | 0.021 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Brigatti, M F; Davoli, P
Crystal structure refinement of 1M plutonic biotites
American Mineralogist
75
(1990)
305-313 | 282,068 | 2023-03-26 | 10:11:44 | #------------------------------------------------------------------------------
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1,000,039 | 15.263 | 0.003 | 15.263 | 0.003 | 15.263 | 0.003 | 90 | null | 90 | null | 90 | null | 3,555.7 | null | null | null | null | null | null | null | null | null | 3 | P a -3 | -P 2ac 2ab 3 | 205 | Calcium cyclo-hexaaluminate | - Al6 Ca9 O18 - | - Al6 Ca9 O18 - | - Al48 Ca72 O144 - | 8 | 0.333333 | Mondal, P; Jeffery, J W | The crystal structure of tricalcium aluminate, Ca~3~ Al~2~ O~6~ | Acta Crystallographica B (24,1968-38,1982) | 1,975 | 31 | 689 | 697 | 10.1107/S0567740875003639 | null | 0.051 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Mondal, P; Jeffery, J W
The crystal structure of tricalcium aluminate, Ca~3~ Al~2~ O~6~
Acta Crystallographica B (24,1968-38,1982)
31
(1975)
689-697 | 130,149 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,040 | 5.588 | 0.005 | 14.61 | 0.02 | 5.38 | 0.005 | 90 | null | 90 | null | 90 | null | 439.2 | null | null | null | null | null | null | null | null | null | 4 | I b m 2 | I 2 -2b | 46 | Calcium aluminium iron oxide (2/0.6/1.4/5) | - Al0.6 Ca2 Fe1.4 O5 - | - Al0.6 Ca2 Fe1.4 O5 - | - Al2.4 Ca8 Fe5.6 O20 - | 4 | 0.5 | Colville, A A; Geller, S | Crystal structures of Ca~2~ Fe~1.43~ Al~0.57~ O~5~ and Ca~2~ Fe~1.28~ Al~0.72~ O~5~ | Acta Crystallographica B (24,1968-38,1982) | 1,972 | 28 | 3196 | 3200 | 10.1107/S0567740872007733 | null | 0.029 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Colville, A A; Geller, S
Crystal structures of Ca~2~ Fe~1.43~ Al~0.57~ O~5~ and Ca~2~ Fe~1.28~ Al~0.72~ O~5~
Acta Crystallographica B (24,1968-38,1982)
28
(1972)
3196-3200 | 176,435 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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7,015,742 | 21.056 | 0.003 | 16.647 | 0.002 | 17.45 | 0.003 | 90 | null | 104.873 | 0.004 | 90 | null | 5,911.6 | 1.5 | 153 | 2 | 153 | 2 | null | null | null | null | 8 | C 1 2/c 1 | -C 2yc | 15 | - C28 H18 B Co F4 N8 O2 S2 - | - C28 H18 B Co F4 N8 O2 S2 - | - C224 H144 B8 Co8 F32 N64 O16 S16 - | 8 | 1 | Anwar, Muhammad U.; Elliott, Andrew S.; Thompson, Laurence K.; Dawe, Louise N. | Complexes of functionally modified hydrazone ligands‒square, rectangular (M4), trigonal bipyramidal (M5) and pin-wheel (M6) motifs. | Dalton transactions (Cambridge, England : 2003) | 2,011 | 40 | 17 | 4623 | 4635 | 10.1039/c1dt10047e | 0.71075 | MoKα | 0.0854 | 0.0836 | null | null | 0.2331 | 0.2351 | null | null | null | null | null | 1.127 | null | null | has coordinates,has disorder | Anwar, Muhammad U.; Elliott, Andrew S.; Thompson, Laurence K.; Dawe, Louise N.
Complexes of functionally modified hydrazone ligands‒square, rectangular (M4), trigonal bipyramidal (M5) and pin-wheel (M6) motifs.
Dalton transactions (Cambridge, England : 2003)
40(17)
(2011)
4623-4635 | 179,861 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,041 | 5.62 | null | 5.62 | null | 5.62 | null | 90 | null | 90 | null | 90 | null | 177.5 | null | null | null | null | null | null | null | null | null | 2 | F m -3 m | -F 4 2 3 | 225 | Sodium chloride | - Cl Na - | - Cl Na - | - Cl4 Na4 - | 4 | 0.020833 | Abrahams, S C; Bernstein, J L | Accuracy of an automatic diffractometer. measurement of the sodium chloride structure factors | Acta Crystallographica (1,1948-23,1967) | 1,965 | 18 | 926 | 932 | 10.1107/S0365110X65002244 | null | 0.022 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Abrahams, S C; Bernstein, J L
Accuracy of an automatic diffractometer. measurement of the sodium chloride structure factors
Acta Crystallographica (1,1948-23,1967)
18
(1965)
926-932 | 130,149 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,042 | 5.189 | 0.01 | 8.995 | 0.02 | 20.09698 | 0.005 | 90 | null | 95.18 | 0.08 | 90 | null | 934.2 | null | null | null | null | null | null | null | null | null | 5 | C 1 2/c 1 | -C 2yc | 15 | Potassium trialuminium dihydroxide trisilicate | Muscovite 2M1 | - Al3 H2 K O12 Si3 - | - Al3 H2 K O12 Si3 - | - Al12 H8 K4 O48 Si12 - | 4 | 0.5 | Gatineau, L | Localisation des remplacements isomorphiques dans la Muscovite | Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences (1884 - 1965) | 1,963 | 256 | 4648 | 4649 | null | 0.12 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Gatineau, L
Localisation des remplacements isomorphiques dans la Muscovite
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences (1884 - 1965)
256
(1963)
4648-4649 | 303,120 | 2025-10-31 | 16:25:06 | #------------------------------------------------------------------------------
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1,000,043 | 5.462 | 0.03 | 5.462 | 0.03 | 5.462 | 0.03 | 90 | null | 90 | null | 90 | null | 163 | null | null | null | null | null | null | null | null | null | 2 | F m -3 m | -F 4 2 3 | 225 | Calcium difluoride | Fluorite | - Ca F2 - | - Ca F2 - | - Ca4 F8 - | 4 | 0.020833 | Cheetham, A K; Fender, B E F; Cooper, M J | Defect structure of calcium fluoride containing excess anions: I. Bragg scattering | Journal of Physics C | 1,971 | 4 | 3107 | 3121 | 10.1088/0022-3719/4/18/016 | null | 0.008 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Cheetham, A K; Fender, B E F; Cooper, M J
Defect structure of calcium fluoride containing excess anions: I. Bragg scattering
Journal of Physics C
4
(1971)
3107-3121 | 301,771 | 2025-08-18 | 12:22:44 | #------------------------------------------------------------------------------
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1,000,044 | 4.799 | null | 4.799 | null | 4.799 | null | 90 | null | 90 | null | 90 | null | 110.5 | null | null | null | null | null | null | null | null | null | 2 | F m -3 m | -F 4 2 3 | 225 | Calcium oxide | Lime | - Ca O - | - Ca O - | - Ca4 O4 - | 4 | 0.020833 | Primak, W; Kaufman, H; Ward, R | X-Ray Diffraction Studies of Systems Involved in the Preparation of Alkaline Earth Sulfide and Selenide Phosphors | Journal of the American Chemical Society | 1,948 | 70 | 2043 | 2046 | 10.1021/ja01186a018 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Primak, W; Kaufman, H; Ward, R
X-Ray Diffraction Studies of Systems Involved in the Preparation of Alkaline Earth Sulfide and Selenide Phosphors
Journal of the American Chemical Society
70
(1948)
2043-2046 | 301,771 | 2025-08-18 | 12:22:44 | #------------------------------------------------------------------------------
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7,015,741 | 27.991 | 0.006 | 28.123 | 0.006 | 14.285 | 0.003 | 90 | null | 90 | null | 90 | null | 11,245 | 4 | 173 | 2 | 173 | 2 | null | null | null | null | 6 | P 21 21 2 | P 2 2ab | 18 | - C77 H109 Mn6 N8 O49 Tb3 - | - C77 H91 Mn6 N8 O43 Tb3 - | - C308 H364 Mn24 N32 O172 Tb12 - | 4 | 1 | Zheng, Yong; Kong, Xiang-Jian; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun | Enantiopure sandwich-type nonanuclear Ln(III)3Mn(III)6 clusters. | Dalton transactions (Cambridge, England : 2003) | 2,011 | 40 | 16 | 4035 | 4037 | 10.1039/c1dt10044k | 0.71073 | MoKα | 0.0785 | 0.0651 | null | null | 0.1746 | 0.1819 | null | null | null | null | null | 1.036 | null | null | has coordinates,has disorder | Zheng, Yong; Kong, Xiang-Jian; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun
Enantiopure sandwich-type nonanuclear Ln(III)3Mn(III)6 clusters.
Dalton transactions (Cambridge, England : 2003)
40(16)
(2011)
4035-4037 | 179,861 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,045 | 3.5862 | 0.0006 | 3.5862 | 0.0006 | 4.8801 | 0.0017 | 90 | null | 90 | null | 120 | null | 54.4 | null | null | null | null | null | null | null | null | null | 3 | P -3 m 1 | -P 3 2" | 164 | Calcium hydroxide | - Ca H2 O2 - | - Ca H2 O2 - | - Ca H2 O2 - | 1 | 0.083333 | Busing, W R; Levy, H A | Neutron diffraction study of calcium hydroxide | Journal of Chemical Physics | 1,957 | 26 | 563 | 568 | null | 0.033 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Busing, W R; Levy, H A
Neutron diffraction study of calcium hydroxide
Journal of Chemical Physics
26
(1957)
563-568 | 176,435 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,046 | 5.593 | 0.006 | 3.645 | 0.004 | 22.45599 | 0.027 | 90 | null | 96.97 | 0.02 | 90 | null | 454.4 | null | null | null | null | null | null | null | null | null | 4 | I 1 2/m 1 | -I 2y | 12 | Pentacalcium 16-oxodihydroxohexasilicate tetrahydrate | Clinotobermorite | - Ca5 H10 O22 Si6 - | - Ca5 H10 O19 Si6 - | - Ca5 H10 O19 Si6 - | 1 | 0.125 | Hoffmann, C; Armbruster, T | Clinotobermorite, Ca5 (Si3 O8 (O H))2 . 4(H2 O) Ca5 (Si6 O17) . 5 (H2 O), a natural C-S-H(I) type cement mineral: determination of the substructure | Zeitschrift fuer Kristallographie (149,1979-) | 1,997 | 212 | 863 | 873 | null | 0.0671 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Hoffmann, C; Armbruster, T
Clinotobermorite, Ca5 (Si3 O8 (O H))2 . 4(H2 O) Ca5 (Si6 O17) . 5 (H2 O), a natural C-S-H(I) type cement mineral: determination of the substructure
Zeitschrift fuer Kristallographie (149,1979-)
212
(1997)
863-873 | 279,153 | 2022-11-09 | 14:45:06 | #------------------------------------------------------------------------------
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1,000,047 | 18.25099 | 0.004 | 8.814 | 0.001 | 5.181 | 0.001 | 90 | null | 90 | null | 90 | null | 833.4 | null | null | null | null | null | null | null | null | null | 3 | P b c a | -P 2ac 2ab | 61 | Dimagnesium catena-disilicate | Enstatite | - Mg2 O6 Si2 - | - Mg2 O6 Si2 - | - Mg16 O48 Si16 - | 8 | 1 | Yang, H X; Ghose, S | High temperature single crystal X-ray diffraction studies of the ortho- proto phase transition in enstatite, Mg2 Si2 O6 at 1360 K | Physics and Chemistry of Minerals (Germany) | 1,995 | 22 | 300 | 310 | null | 0.027 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Yang, H X; Ghose, S
High temperature single crystal X-ray diffraction studies of the ortho- proto phase transition in enstatite, Mg2 Si2 O6 at 1360 K
Physics and Chemistry of Minerals (Germany)
22
(1995)
300-310 | 130,149 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,048 | 7.685 | 0.0004 | 7.685 | 0.0004 | 5.0636 | 0.0003 | 90 | null | 90 | null | 90 | null | 299.1 | null | null | null | null | null | null | null | null | null | annealed at 1250 C for 2 d | synthetic, glas annealed at 1250 C for 2 d | 4 | P -4 21 m | P -4 2ab | 113 | Dicalcium aluminium alumosilicate | Gehlenite | - Al2 Ca2 O7 Si - | - Al2 Ca2 O7 Si - | - Al4 Ca4 O14 Si2 - | 2 | 0.25 | Swainson, I P; Dove, M T; Schmahl, W W; Putnis, A | Neutron Diffraction Study of the Akermanite-Gehlenite Solid Solution Series | Physics and Chemistry of Minerals (Germany) | 1,992 | 19 | 185 | 195 | null | 0.059 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Swainson, I P; Dove, M T; Schmahl, W W; Putnis, A
Neutron Diffraction Study of the Akermanite-Gehlenite Solid Solution Series
Physics and Chemistry of Minerals (Germany)
19
(1992)
185-195 | 130,149 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,049 | 5.947 | 0.002 | 5.947 | 0.002 | 8.375 | 0.003 | 90 | null | 90 | null | 120 | null | 256.5 | null | null | null | null | null | null | null | null | null | 3 | P 63/m m c | -P 6c 2c | 194 | Potassium sulfate - high-temperature phase | - K2 O4 S - | - K2 O3.998 S - | - K4 O7.996 S2 - | 2 | 0.083333 | Miyake, M; Morikawa, H; Iwai, S I | Structure Reinvestigation of the High-Temperature Form of K~2~ S O~4~ | Acta Crystallographica B (24,1968-38,1982) | 1,980 | 36 | 532 | 536 | 10.1107/S0567740880003779 | null | 0.086 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Miyake, M; Morikawa, H; Iwai, S I
Structure Reinvestigation of the High-Temperature Form of K~2~ S O~4~
Acta Crystallographica B (24,1968-38,1982)
36
(1980)
532-536 | 130,149 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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7,015,740 | 28.061 | 0.006 | 28.125 | 0.006 | 14.303 | 0.003 | 90 | null | 90 | null | 90 | null | 11,288 | 4 | 173 | 2 | 173 | 2 | null | null | null | null | 6 | P 21 21 2 | P 2 2ab | 18 | - C154 H218 Dy6 Mn12 N16 O98 - | - C154 H180 Dy6 Mn12 N16 O87 - | - C308 H360 Dy12 Mn24 N32 O174 - | 2 | 0.5 | Zheng, Yong; Kong, Xiang-Jian; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun | Enantiopure sandwich-type nonanuclear Ln(III)3Mn(III)6 clusters. | Dalton transactions (Cambridge, England : 2003) | 2,011 | 40 | 16 | 4035 | 4037 | 10.1039/c1dt10044k | 0.71073 | MoKα | 0.058 | 0.0495 | null | null | 0.1243 | 0.1291 | null | null | null | null | null | 1.065 | null | null | has coordinates | Zheng, Yong; Kong, Xiang-Jian; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun
Enantiopure sandwich-type nonanuclear Ln(III)3Mn(III)6 clusters.
Dalton transactions (Cambridge, England : 2003)
40(16)
(2011)
4035-4037 | 179,861 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,050 | 3.634 | 0.004 | 3.634 | 0.004 | 3.634 | 0.004 | 90 | null | 90 | null | 90 | null | 48 | null | null | null | null | null | null | null | null | null | 2 | P m -3 m | -P 4 2 3 | 221 | Potassium chloride | - Cl K - | - Cl K - | - Cl K - | 1 | 0.020833 | Will, G | Energiedispersion und Synchrotronstrahlung: Eine neue Methode und eine neue Strahlenquelle fuer die Roentgenbeugung | Fortschritte der Mineralogie | 1,981 | 59 | 31 | 94 | null | 0.037 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Will, G
Energiedispersion und Synchrotronstrahlung: Eine neue Methode und eine neue Strahlenquelle fuer die Roentgenbeugung
Fortschritte der Mineralogie
59
(1981)
31-94 | 301,771 | 2025-08-18 | 12:22:44 | #------------------------------------------------------------------------------
#$Date: 2025-08-18 15:21:50 +0300 (Mon, 18 Aug 2025) $
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1,000,051 | 5.487 | 0.001 | 5.487 | 0.001 | 9.156 | 0.003 | 90 | null | 90 | null | 120 | null | 238.7 | null | null | null | null | null | null | null | null | null | 3 | R 3 m :H | R 3 -2" | 160 | Potasium nitrate - γ | - K N O3 - | - K N O3 - | - K3 N3 O9 - | 3 | 0.166667 | Nimmo, J. K.; Lucas, B. W. | The crystal structures of γ- and β-KNO~3~ and the α ←γ ←β phase transformations | Acta Crystallographica B (24,1968-38,1982) | 1,976 | 32 | 7 | 1968 | 1971 | 10.1107/S0567740876006894 | null | 0.18 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Nimmo, J. K.; Lucas, B. W.
The crystal structures of γ- and β-KNO~3~ and the α ←γ ←β phase transformations
Acta Crystallographica B (24,1968-38,1982)
32(7)
(1976)
1968-1971 | 189,448 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,052 | 9.5027 | 0.0006 | 9.5027 | 0.0006 | 7.8212 | 0.0006 | 90 | null | 90 | null | 120 | null | 611.6 | null | null | null | null | null | null | null | null | null | from Tea Tree Gully, Australia | 4 | R 3 2 :H | R 3 2" | 155 | Calcium trimagnesium carbonate | Huntite | - C4 Ca Mg3 O12 - | - C4 Ca Mg3 O12 - | - C12 Ca3 Mg9 O36 - | 3 | 0.166667 | Dollase, W A; Reeder, R J | Crystal structure refinement of Huntite Ca Mg~3~ (C O~3~)~4~ with X-ray powder data | American Mineralogist | 1,986 | 71 | 163 | 166 | null | 0.053 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Dollase, W A; Reeder, R J
Crystal structure refinement of Huntite Ca Mg~3~ (C O~3~)~4~ with X-ray powder data
American Mineralogist
71
(1986)
163-166 | 282,068 | 2023-03-26 | 10:11:44 | #------------------------------------------------------------------------------
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1,000,053 | 4.217 | 0.001 | 4.217 | 0.001 | 4.217 | 0.001 | 90 | null | 90 | null | 90 | null | 75 | null | null | null | null | null | null | null | null | null | 2 | F m -3 m | -F 4 2 3 | 225 | Magnesium oxide | Periclase | - Mg O - | - Mg O - | - Mg4 O4 - | 4 | 0.020833 | Sasaki, Satoshi; Fujino, Kiyoshi; Takéuchi, Yoshio | X-Ray Determination of Electron-Density Distributions in Oxides, MgO, MnO, CoO, and NiO, and Atomic Scattering Factors of their Constituent Atoms | Proceedings of the Japan Academy, Series B: Physical and Biological Sciences | 1,979 | 55 | 2 | 43 | 48 | 10.2183/pjab.55.43 | null | 0.0126 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Sasaki, Satoshi; Fujino, Kiyoshi; Takéuchi, Yoshio
X-Ray Determination of Electron-Density Distributions in Oxides, MgO, MnO, CoO, and NiO, and Atomic Scattering Factors of their Constituent Atoms
Proceedings of the Japan Academy, Series B: Physical and Biological Sciences
55(2)
(1979)
43-48 | 202,026 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,054 | 3.142 | 0.001 | 3.142 | 0.001 | 4.766 | 0.002 | 90 | null | 90 | null | 120 | null | 40.7 | null | null | null | null | null | null | null | null | null | from North America | 3 | P -3 m 1 | -P 3 2" | 164 | Magnesium hydroxide | Brucite | - H2 Mg O2 - | - H2 Mg O2 - | - H2 Mg O2 - | 1 | 0.083333 | Zigan, F; Rothbauer, R | Neutronenbeugungsmessungen am Brucit | Neues Jahrbuch fuer Mineralogie. Monatshefte (Band=Jahr) (1950-) | 1,967 | 1,967 | 137 | 143 | null | 0.08 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Zigan, F; Rothbauer, R
Neutronenbeugungsmessungen am Brucit
Neues Jahrbuch fuer Mineralogie. Monatshefte (Band=Jahr) (1950-)
1967
(1967)
137-143 | 303,120 | 2025-10-31 | 16:25:07 | #------------------------------------------------------------------------------
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7,015,739 | 9.467 | 0.0019 | 40.94 | 0.008 | 12.708 | 0.003 | 90 | null | 98.23 | 0.03 | 90 | null | 4,874.6 | 1.8 | 223 | null | 223 | null | null | null | null | null | 6 | P 1 21/c 1 | -P 2ybc | 14 | [Fe(TiPrP)(HIm)2]ClO4 | [(5,10,15,20-tetraisopropylporphyrinato)iron(III) (imidazole)2]perchlorate | - C45 H57 Cl4 Fe N8 O4 - | - C45 H57 Cl4 Fe N8 O4 - | - C180 H228 Cl16 Fe4 N32 O16 - | 4 | 1 | Ikezaki, Akira; Nakamura, Mikio | Formation and characterization of a six-coordinate iron(III) complex with the most ruffled porphyrin ring. | Dalton transactions (Cambridge, England : 2003) | 2,011 | 40 | 14 | 3455 | 3458 | 10.1039/c1dt10042d | 0.71073 | MoKα | 0.1143 | 0.0742 | null | null | 0.1952 | 0.2139 | null | null | null | null | null | 1.042 | null | null | has coordinates,has disorder | Ikezaki, Akira; Nakamura, Mikio
Formation and characterization of a six-coordinate iron(III) complex with the most ruffled porphyrin ring.
Dalton transactions (Cambridge, England : 2003)
40(14)
(2011)
3455-3458 | 179,861 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,055 | 4.157597 | 0.000017 | 4.157597 | null | 4.157597 | null | 90 | null | 90 | null | 90 | null | 71.87 | null | null | null | null | null | null | null | null | null | 2 | P m -3 m | -P 4 2 3 | 221 | Lanthanum hexaboride | - B6 La - | - B6 La - | - B6 La - | 1 | 0.020833 | Zavalij, P | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Zavalij, P
()
| 205,201 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,056 | 5.97 | 0.003 | 8.125 | 0.003 | 10.48 | 0.005 | 90 | null | 90 | null | 90 | null | 508.35 | null | null | null | null | null | null | null | null | null | 2 | I m a m | null | - B14 Mg1.93 - | - B56 Mg7.72 - | - B56 Mg7.72 - | null | null | Guette, A.; Barret, M.; Naslain, R.; Hagenmuller, P.; Tergenius, L.-E.; Lundström, T. | Crystal structure of magnesium heptaboride Mg2B14 | Journal of the Less Common Metals | 1,981 | 82 | 325 | 334 | 10.1016/0022-5088(81)90235-6 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Guette, A.; Barret, M.; Naslain, R.; Hagenmuller, P.; Tergenius, L.-E.; Lundström, T.
Crystal structure of magnesium heptaboride Mg2B14
Journal of the Less Common Metals
82
(1981)
325-334 | 282,633 | 2023-04-14 | 12:39:58 | #------------------------------------------------------------------------------
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1,000,057 | 4.157 | 0.0001 | 4.157 | 0.0001 | 4.157 | 0.0001 | 90 | null | 90 | null | 90 | null | 71.8 | null | null | null | null | null | null | null | null | null | 2 | P m -3 m | -P 4 2 3 | 221 | Lanthanum boride (1/6) | - B6 La - | - B6 La - | - B6 La - | 1 | 0.020833 | Eliseev, A A; Efremmov, V A; Kuz'micheva, G M; Konovalova, E S; Lazorenko, V I; Paderno, Y B; Khlyustova, S Y | X-ray structural investigation of single crystals of lanthanum, cerium, and samarium hexaborides | Kristallografiya | 1,986 | 31 | 803 | 805 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Eliseev, A A; Efremmov, V A; Kuz'micheva, G M; Konovalova, E S; Lazorenko, V I; Paderno, Y B; Khlyustova, S Y
X-ray structural investigation of single crystals of lanthanum, cerium, and samarium hexaborides
Kristallografiya
31
(1986)
803-805 | 303,120 | 2025-10-31 | 16:25:07 | #------------------------------------------------------------------------------
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1,000,058 | 4.4968 | 0.0002 | 4.4968 | 0.0002 | 3.1049 | 0.0001 | 90 | null | 90 | null | 90 | null | 62.8 | null | null | null | null | null | null | null | null | null | Synthetic | 2 | P 42/m n m | 136 | Ruthenium(IV) oxide | - O2 Ru - | - O2 Ru - | - O4 Ru2 - | 2 | 0.125 | Bolzan A A; Fong C; Kennedy B J; Howard C J | Structural studies of rutile-type metal dioxides | Acta Crystallographica, Section B | 1,997 | 53 | 373 | 380 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Bolzan A A; Fong C; Kennedy B J; Howard C J
Structural studies of rutile-type metal dioxides
Acta Crystallographica, Section B
53
(1997)
373-380 | 282,067 | 2023-03-26 | 7:49:20 | #------------------------------------------------------------------------------
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1,000,059 | 4.7554 | 0.0003 | 4.7554 | 0.0003 | 12.991 | 0.0006 | 90 | null | 90 | null | 120 | null | 254.4 | null | null | null | null | null | null | null | null | null | 2 | R -3 c :H | -R 3 2"c | 167 | Aluminium oxide | - Al2 O3 - | - Al2 O3 - | - Al12 O18 - | 6 | 0.166667 | Wang, X - L; Hubbard, C R; Alexander, K B; Becher, P F | Neutron diffraction measurements of the residual stresses in Al2 O3 - Zr O2 (Ce O2) ceramic composites | Journal of the American Ceramic Society | 1,994 | 77 | 6 | 1569 | 1575 | 10.1111/j.1151-2916.1994.tb09758.x | null | 0.07 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Wang, X - L; Hubbard, C R; Alexander, K B; Becher, P F
Neutron diffraction measurements of the residual stresses in Al2 O3 - Zr O2 (Ce O2) ceramic composites
Journal of the American Ceramic Society
77(6)
(1994)
1569-1575 | 202,026 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,060 | 9.429 | 0.002 | 9.636 | 0.002 | 3.591 | 0.001 | 90 | null | 90 | null | 90 | null | 326.3 | null | null | null | null | null | null | null | null | null | 3 | B b m m | -B 2 2b | 63 | Aluminium pentaoxotitanate | - Al2 O5 Ti - | - Al2.001 O5 Ti0.999 - | - Al8.004 O20 Ti3.996 - | 4 | 0.25 | Morosin, B; Lynch, R W | Structure studies on Al~2~ Ti O~5~ at room temperature and at 600C | Acta Crystallographica B (24,1968-38,1982) | 1,972 | 28 | 1040 | 1046 | 10.1107/S0567740872003681 | null | 0.098 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Morosin, B; Lynch, R W
Structure studies on Al~2~ Ti O~5~ at room temperature and at 600C
Acta Crystallographica B (24,1968-38,1982)
28
(1972)
1040-1046 | 130,149 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,061 | 5.062 | 0.001 | 8.671 | 0.002 | 4.713 | 0.001 | 90 | null | 90.27 | 0.03 | 90 | null | 206.9 | null | null | null | null | null | null | null | null | null | 3 | P 1 21/a 1 | -P 2yab | 14 | Aluminium hydroxide | Bayerite | - Al H3 O3 - | - Al H3 O3 - | - Al4 H12 O12 - | 4 | 1 | Rothbauer, R; Zigan, F; O'Daniel, H | Verfeinerung der Struktur des Bayerits, Al (O H)3 | Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) | 1,967 | 125 | 317 | 331 | null | 0.11 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Rothbauer, R; Zigan, F; O'Daniel, H
Verfeinerung der Struktur des Bayerits, Al (O H)3
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977)
125
(1967)
317-331 | 282,068 | 2023-03-26 | 10:11:44 | #------------------------------------------------------------------------------
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1,000,062 | 4.738 | 0.0001 | 4.738 | 0.0001 | 3.1865 | 0.0002 | 90 | null | 90 | null | 90 | null | 71.5 | null | null | null | null | null | null | null | null | null | 2 | P 42/m n m | -P 4n 2n | 136 | Tin(IV) oxide | Cassiterite | - O2 Sn - | - O2 Sn - | - O4 Sn2 - | 2 | 0.125 | Baur, W H; Khan, A A | Rutile-Type Compounds. VI. Si O2, Ge O2 and a Comparison with other Rutile-Type Structures | Acta Crystallographica B (24,1968-38,1982) | 1,971 | 27 | 2133 | 2139 | 10.1107/S0567740871005466 | null | 0.036 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Baur, W H; Khan, A A
Rutile-Type Compounds. VI. Si O2, Ge O2 and a Comparison with other Rutile-Type Structures
Acta Crystallographica B (24,1968-38,1982)
27
(1971)
2133-2139 | 130,149 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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7,015,738 | 43.2 | 0.009 | 11.7 | 0.002 | 10.682 | 0.002 | 90 | null | 90 | null | 90 | null | 5,399.1 | 1.8 | 223 | null | 223 | null | null | null | null | null | 6 | P c a 21 | P 2c -2ac | 29 | [Fe(TiPrP)(2-MeBzIm)2]ClO4 | [(5,10,15,20-tetraisopropylporphyrinato)iron(III) (2-methylbenzimidazole)2]perchlorate | - C50 H54 Cl7 Fe N8 O4 - | - C50 H54 Cl7 Fe N8 O4 - | - C200 H216 Cl28 Fe4 N32 O16 - | 4 | 1 | Ikezaki, Akira; Nakamura, Mikio | Formation and characterization of a six-coordinate iron(III) complex with the most ruffled porphyrin ring. | Dalton transactions (Cambridge, England : 2003) | 2,011 | 40 | 14 | 3455 | 3458 | 10.1039/c1dt10042d | 0.71073 | MoKα | 0.1042 | 0.0641 | null | null | 0.1307 | 0.1487 | null | null | null | null | null | 0.916 | null | null | has coordinates | Ikezaki, Akira; Nakamura, Mikio
Formation and characterization of a six-coordinate iron(III) complex with the most ruffled porphyrin ring.
Dalton transactions (Cambridge, England : 2003)
40(14)
(2011)
3455-3458 | 179,861 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,063 | 4.252 | 0.002 | 4.252 | 0.002 | 4.252 | 0.002 | 90 | null | 90 | null | 90 | null | 76.9 | null | null | null | null | null | null | null | null | null | synthetic | 2 | P n -3 m :1 | P 4n 2 3 -1n | 224 | Copper(I) oxide | Cuprite | - Cu2 O - | - Cu2 O - | - Cu4 O2 - | 2 | 0.041667 | Neuburger, M C | Praezisionsmessung der Gitterkonstante von Cuprooxyd Cu2 O | Zeitschrift fuer Physik | 1,930 | 67 | 845 | 850 | 10.1007/BF01390765 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Neuburger, M C
Praezisionsmessung der Gitterkonstante von Cuprooxyd Cu2 O
Zeitschrift fuer Physik
67
(1930)
845-850 | 202,026 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,064 | 4.8195 | 0.0006 | 10.4788 | 0.0017 | 6.0873 | 0.0008 | 90 | null | 90 | null | 90 | null | 307.4 | null | null | null | null | null | null | null | null | null | Synthetic | 3 | P b n m | -P 2c 2ab | 62 | Iron silicate - α | Fayalite | - Fe2 O4 Si - | - Fe2 O4 Si - | - Fe8 O16 Si4 - | 4 | 0.5 | Fujino, K.; Sasaki, S.; Takeuchi, Y.; Sadanaga, R. | X-ray Determination of Electron Distributions in Forsterite, Fayalite and Tephroite | Acta Crystallographica B (24,1968-38,1982) | 1,981 | 37 | 3 | 513 | 518 | 10.1107/S0567740881003506 | null | 0.0255 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Fujino, K.; Sasaki, S.; Takeuchi, Y.; Sadanaga, R.
X-ray Determination of Electron Distributions in Forsterite, Fayalite and Tephroite
Acta Crystallographica B (24,1968-38,1982)
37(3)
(1981)
513-518 | 282,068 | 2023-03-26 | 10:11:44 | #------------------------------------------------------------------------------
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1,000,065 | 2.46 | null | 2.46 | null | 33.45 | null | 90 | null | 90 | null | 120 | null | 175.3 | null | null | null | null | null | null | null | null | null | 1 | R -3 m :H | -R 3 2" | 166 | Graphite nitrate | Carbon | - C - | - C - | - C12 - | 12 | 0.333333 | Nixon, D. E.; Parry, G. S.; Ubbelohde, A. R. | Order-disorder transformations in graphite nitrates | Proceedings of the Royal Society of London, Series A: Mathematical and Physical Sciences | 1,966 | 291 | 1426 | 324 | 339 | 10.1098/rspa.1966.0098 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Nixon, D. E.; Parry, G. S.; Ubbelohde, A. R.
Order-disorder transformations in graphite nitrates
Proceedings of the Royal Society of London, Series A: Mathematical and Physical Sciences
291(1426)
(1966)
324-339 | 297,742 | 2025-02-14 | 14:18:16 | #------------------------------------------------------------------------------
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1,000,066 | 3.841 | 0.001 | 3.883 | 0.001 | 11.671 | 0.003 | 90 | null | 90 | null | 90 | null | 174.1 | null | null | null | null | null | null | null | null | null | 5 | P m m m | -P 2 2 | 47 | Yttrium barium palladium copper oxide (1/2/.5/2.5/7) | - Ba2 Cu2.5 O7 Pd0.5 Y - | - Ba2 Cu2.5 O7 Pd0.5 Y - | - Ba2 Cu2.5 O7 Pd0.5 Y - | 1 | 0.125 | Ferey, G; Le Bail, A; Laligant, Y; Hervieu, M; Raveau, B; Sulpice, A; Tournier, R | Ordered Pd^2+^ - Cu^2+^ substitution in 1.2.3. superconductor: The oxide Y Ba~2~ Cu~3-x~ Pd~x~ O~y~ (x=0.5) with Pd^2+^ in square planar coordination. | Physica C (Amsterdam) (152,1988-) | 1,988 | 153 | 489 | 490 | null | 0.0577 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Ferey, G; Le Bail, A; Laligant, Y; Hervieu, M; Raveau, B; Sulpice, A; Tournier, R
Ordered Pd^2+^ - Cu^2+^ substitution in 1.2.3. superconductor: The oxide Y Ba~2~ Cu~3-x~ Pd~x~ O~y~ (x=0.5) with Pd^2+^ in square planar coordination.
Physica C (Amsterdam) (152,1988-)
153
(1988)
489-490 | 176,435 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,067 | 4.6664 | 0.0001 | 17.4435 | 0.0005 | 4.9941 | 0.0002 | 90 | null | 90 | null | 90 | null | 406.5 | null | null | null | null | null | null | null | null | null | 4 | P b c n | -P 2n 2ab | 60 | Lithium antimony(V) tungstate | - Li O6 Sb W - | - Li O6 Sb W - | - Li4 O24 Sb4 W4 - | 4 | 0.5 | Le Bail, A; Duroy, H; Fourquet, J L | Ab-initio structure determination of Li Sb W O~6~ by X-ray powder diffraction | Materials Research Bulletin | 1,988 | 23 | 447 | 452 | 10.1016/0025-5408(88)90019-0 | null | 0.0516 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Le Bail, A; Duroy, H; Fourquet, J L
Ab-initio structure determination of Li Sb W O~6~ by X-ray powder diffraction
Materials Research Bulletin
23
(1988)
447-452 | 130,149 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,068 | 4.6819 | 0.0002 | 4.6819 | 0.0002 | 9.2757 | 0.0005 | 90 | null | 90 | null | 90 | null | 203.3 | null | null | null | null | null | null | null | null | null | 4 | P -4 21 m | P -4 2ab | 113 | Lithium niobium tungstate -$-alpha | - Li Nb O6 W - | - Li Nb O6 W - | - Li2 Nb2 O12 W2 - | 2 | 0.25 | Fourquet, J L; Le Bail, A; Gillet, P A | Li Nb W O~6~: Crystal structure of its two allotropic forms | Materials Research Bulletin | 1,988 | 23 | 1163 | 1170 | 10.1016/0025-5408(88)90207-3 | null | 0.0974 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Fourquet, J L; Le Bail, A; Gillet, P A
Li Nb W O~6~: Crystal structure of its two allotropic forms
Materials Research Bulletin
23
(1988)
1163-1170 | 130,149 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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7,015,737 | 10.2711 | 0.0005 | 39.2279 | 0.0018 | 20.6979 | 0.0011 | 90 | null | 100.241 | 0.005 | 90 | null | 8,206.6 | 0.7 | 100 | 2 | 100 | 2 | null | null | null | null | 5 | C 1 2/c 1 | -C 2yc | 15 | - C124 H56 Cl4 Co P4 - | - C124 H56 Cl4 Co P4 - | - C496 H224 Cl16 Co4 P16 - | 4 | 0.5 | Konarev, Dmitri V.; Kuźmin, Alexey V; Simonov, Sergey V.; Khasanov, Salavat S.; Yudanova, Evgeniya I.; Lyubovskaya, Rimma N. | Structure and properties of ionic fullerene complex Co(+)(dppe)2·(C60˙-)·(C6H4Cl2)2: distortion of the ordered fullerene cage of C60˙- radical anions. | Dalton transactions (Cambridge, England : 2003) | 2,011 | 40 | 17 | 4453 | 4458 | 10.1039/c1dt10039d | 0.71073 | MoKα | 0.043 | 0.0328 | null | null | 0.0841 | 0.0877 | null | null | null | null | null | 1.065 | null | null | has coordinates | Konarev, Dmitri V.; Kuźmin, Alexey V; Simonov, Sergey V.; Khasanov, Salavat S.; Yudanova, Evgeniya I.; Lyubovskaya, Rimma N.
Structure and properties of ionic fullerene complex Co(+)(dppe)2·(C60˙-)·(C6H4Cl2)2: distortion of the ordered fullerene cage of C60˙- radical anions.
Dalton transactions (Cambridge, England : 20... | 179,861 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,069 | 4.6818 | 0.0006 | 4.6818 | 0.0006 | 9.2754 | 0.0015 | 90 | null | 90 | null | 90 | null | 203.3 | null | null | null | null | null | null | null | null | null | 4 | P -4 21 m | P -4 2ab | 113 | Lithium niobium tungstate -$-alpha | - Li Nb O6 W - | - Li Nb O6 W - | - Li2 Nb2 O12 W2 - | 2 | 0.25 | Fourquet, J L; Le Bail, A; Gillet, P A | Li Nb W O~6~: Crystal structure of its two allotropic forms | Materials Research Bulletin | 1,988 | 23 | 1163 | 1170 | 10.1016/0025-5408(88)90207-3 | null | 0.0822 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Fourquet, J L; Le Bail, A; Gillet, P A
Li Nb W O~6~: Crystal structure of its two allotropic forms
Materials Research Bulletin
23
(1988)
1163-1170 | 130,149 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,070 | 5.1562 | 0.0009 | 5.1562 | 0.0009 | 13.664 | 0.003 | 90 | null | 90 | null | 120 | null | 314.6 | null | null | null | null | null | null | null | null | null | 4 | R 3 c :H | R 3 -2"c | 161 | Lithium niobium tungstate - $-beta | - Li Nb O6 W - | - Li Nb O6 W - | - Li3 Nb3 O18 W3 - | 3 | 0.166667 | Fourquet, J L; Le Bail, A; Gillet, P A | Li Nb W O~6~: Crystal structure of its two allotropic forms | Materials Research Bulletin | 1,988 | 23 | 1163 | 1170 | 10.1016/0025-5408(88)90207-3 | null | 0.1028 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Fourquet, J L; Le Bail, A; Gillet, P A
Li Nb W O~6~: Crystal structure of its two allotropic forms
Materials Research Bulletin
23
(1988)
1163-1170 | 176,729 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,071 | 13.335 | 0.002 | 4.08 | 0.005 | 3.8362 | 0.0004 | 90 | null | 90 | null | 90 | null | 208.7 | null | null | null | null | null | null | null | null | null | 3 | I m m m | -I 2 2 | 71 | Dibarium palladate | - Ba2 O3 Pd - | - Ba2 O3 Pd - | - Ba4 O6 Pd2 - | 2 | 0.125 | Laligant, Y; Le Bail, A; Ferey, G; Hervieu, M; Raveau, B; Wilkinson, A; Cheetham, A K | Synthesis and ab-initio structure determination from X-ray powder data of Ba~2~ Pd O~3~ with sevenfold coordinated Ba^2+^. Structural correlations with K~2~ Ni F~4~ and Ba~2~ Ni F~6~ | European Journal of Solid State Inorganic Chemistry | 1,988 | 25 | 237 | 246 | null | 0.0853 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Laligant, Y; Le Bail, A; Ferey, G; Hervieu, M; Raveau, B; Wilkinson, A; Cheetham, A K
Synthesis and ab-initio structure determination from X-ray powder data of Ba~2~ Pd O~3~ with sevenfold coordinated Ba^2+^. Structural correlations with K~2~ Ni F~4~ and Ba~2~ Ni F~6~
European Journal of Solid State Inorganic Chemistry... | 130,149 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,072 | 5.659 | 0.002 | 7.578 | 0.004 | 12.623 | 0.005 | 89.66 | 0.02 | 102.14 | 0.02 | 92.23 | 0.02 | 528.8 | null | null | null | null | null | null | null | null | null | 4 | P -1 | -P 1 | 2 | Oxovanadium(IV) hydrogenphosphate dihydrate - $+beta | - H5 O7 P V - | - H5 O7 P V - | - H20 O28 P4 V4 - | 4 | 2 | Le Bail, A; Ferey, G; Amoros, P; Beltran Porter, D; Villeneuve, G | Crystal Structure of $+beta-V O (H P O~4~) (H~2~ O)2 Solved from X-Ray Powder Diffraction | Journal of Solid State Chemistry | 1,989 | 79 | 169 | 176 | 10.1016/0022-4596(89)90262-4 | null | 0.0764 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Le Bail, A; Ferey, G; Amoros, P; Beltran Porter, D; Villeneuve, G
Crystal Structure of $+beta-V O (H P O~4~) (H~2~ O)2 Solved from X-Ray Powder Diffraction
Journal of Solid State Chemistry
79
(1989)
169-176 | 130,149 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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7,015,736 | 10.255 | 0.005 | 16.564 | 0.008 | 15.548 | 0.008 | 90 | null | 98.231 | 0.006 | 90 | null | 2,614 | 2 | 173 | 2 | 173 | 2 | null | null | null | null | 7 | P 1 21/n 1 | -P 2yn | 14 | wb12nov10 | - C27 H35 I Ir N2 O P - | - C27 H35 I Ir N2 O P - | - C108 H140 I4 Ir4 N8 O4 P4 - | 4 | 1 | Leonard, Nadia G.; Williard, Paul G.; Bernskoetter, Wesley H. | Synthesis and coordination chemistry of organoiridium complexes supported by an anionic tridentate ligand. | Dalton transactions (Cambridge, England : 2003) | 2,011 | 40 | 16 | 4300 | 4306 | 10.1039/c1dt10037h | 0.71073 | 0.1052 | 0.0812 | null | null | 0.2085 | 0.2387 | null | null | null | null | null | 1.003 | null | null | has coordinates | Leonard, Nadia G.; Williard, Paul G.; Bernskoetter, Wesley H.
Synthesis and coordination chemistry of organoiridium complexes supported by an anionic tridentate ligand.
Dalton transactions (Cambridge, England : 2003)
40(16)
(2011)
4300-4306 | 179,861 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,073 | 8.7885 | 0.0001 | 8.7685 | 0.0001 | 12.958 | 0.002 | 90 | null | 90 | null | 90 | null | 998.6 | null | null | null | null | null | null | null | null | null | 3 | C c c a :2 | -C 2a 2ac | 68 | Trilithium thorium fluoride | - F7 Li3 Th - | - F7 Li3 Th - | - F56 Li24 Th8 - | 8 | 0.5 | Laligant, Y; Le Bail, A; Avignant, D; Cousseins, J C; Ferey, G | Crystal Structure of Li~3~ Th F~7~ solved by X-Ray and Neutron Diffraction | Journal of Solid State Chemistry | 1,989 | 80 | 206 | 212 | 10.1016/0022-4596(89)90081-9 | null | 0.0393 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Laligant, Y; Le Bail, A; Avignant, D; Cousseins, J C; Ferey, G
Crystal Structure of Li~3~ Th F~7~ solved by X-Ray and Neutron Diffraction
Journal of Solid State Chemistry
80
(1989)
206-212 | 176,729 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,074 | 8.759 | 0.0002 | 8.728 | 0.0002 | 12.8956 | 0.0003 | 90 | null | 90 | null | 90 | null | 985.8 | null | null | null | null | null | null | null | null | null | 3 | C c c a :2 | -C 2a 2ac | 68 | Trilithium thorium fluoride | - F7 Li3 Th - | - F7 Li3 Th - | - F56 Li24 Th8 - | 8 | 0.5 | Laligant, Y; Le Bail, A; Avignant, D; Cousseins, J C; Ferey, G | Crystal Structure of Li~3~ Th F~7~ solved by X-Ray and Neutron Diffraction | Journal of Solid State Chemistry | 1,989 | 80 | 206 | 212 | 10.1016/0022-4596(89)90081-9 | null | 0.1152 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Laligant, Y; Le Bail, A; Avignant, D; Cousseins, J C; Ferey, G
Crystal Structure of Li~3~ Th F~7~ solved by X-Ray and Neutron Diffraction
Journal of Solid State Chemistry
80
(1989)
206-212 | 176,729 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,075 | 6.9109 | 0.0002 | 6.9109 | 0.0002 | 4.3557 | 0.0002 | 90 | null | 90 | null | 90 | null | 208 | null | null | null | null | null | null | null | null | null | 4 | P 4/n m m :2 | -P 4a 2a | 129 | Lithium bismuth dipalladium oxide | - Bi Li O4 Pd2 - | - Bi Li O4 Pd2 - | - Bi2 Li2 O8 Pd4 - | 2 | 0.125 | Laligant, Y; Le Bail, A; Ferey, G | Complex Palladium Oxides. V. Crystal Structure of Li Bi Pd~2~ O~4~: An Example of Three Different Fourfold Coordinations of Cations | Journal of Solid State Chemistry | 1,989 | 81 | 58 | 64 | 10.1016/0022-4596(89)90201-6 | null | 0.0412 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Laligant, Y; Le Bail, A; Ferey, G
Complex Palladium Oxides. V. Crystal Structure of Li Bi Pd~2~ O~4~: An Example of Three Different Fourfold Coordinations of Cations
Journal of Solid State Chemistry
81
(1989)
58-64 | 176,729 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,076 | 10.2679 | 0.0005 | 10.2679 | 0.0005 | 18.373 | 0.002 | 90 | null | 90 | null | 90 | null | 1,937.1 | null | null | null | null | null | null | null | null | null | 4 | P 42/n :2 | -P 4bc | 86 | Trisodium tetrastrontium 26-fluoropentaaluminate | - Al5 F26 Na3 Sr4 - | - Al5 F26 Na3 Sr4 - | - Al20 F104 Na12 Sr16 - | 4 | 0.5 | Hemon, A; Le Bail, A; Courbion, G | Crystal Structure of Na~3~ Sr~4~ Al~5~ F~26~ | Journal of Solid State Chemistry | 1,989 | 81 | 299 | 304 | 10.1016/0022-4596(89)90018-2 | null | 0.029 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Hemon, A; Le Bail, A; Courbion, G
Crystal Structure of Na~3~ Sr~4~ Al~5~ F~26~
Journal of Solid State Chemistry
81
(1989)
299-304 | 176,729 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,077 | 7.276 | 0.002 | 12.48 | 0.003 | 7.364 | 0.002 | 90 | null | 90 | null | 90 | null | 668.7 | null | null | null | null | null | null | null | null | null | 4 | C m c m | -C 2c 2 | 63 | Chromium fluoride ammonia * | - Cr F3 H0.0999 N0.0333 - | - Cr F3 H0.1 N0.0333333 - | - Cr12 F36 H1.2 N0.4 - | 12 | 0.75 | de Pape, R; Le Bail, A; Lubin, F; Ferey, G | Les varietes "bronze de tungstene hexagonal" des trifluorures CrF~3~ et VF~3~ | Revue de Chimie Minerale | 1,987 | 24 | 545 | 551 | null | 0.039 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | de Pape, R; Le Bail, A; Lubin, F; Ferey, G
Les varietes "bronze de tungstene hexagonal" des trifluorures CrF~3~ et VF~3~
Revue de Chimie Minerale
24
(1987)
545-551 | 279,153 | 2022-11-09 | 14:45:06 | #------------------------------------------------------------------------------
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7,015,735 | 16.679 | 0.005 | 15.389 | 0.005 | 17.057 | 0.005 | 90 | null | 90 | null | 90 | null | 4,378 | 2 | 296 | 2 | 296 | 2 | null | null | null | null | 5 | P b c a | -P 2ac 2ab | 61 | - C24 H29 Ir N2 P - | - C24 H29 Ir N2 P - | - C192 H232 Ir8 N16 P8 - | 8 | 1 | Leonard, Nadia G.; Williard, Paul G.; Bernskoetter, Wesley H. | Synthesis and coordination chemistry of organoiridium complexes supported by an anionic tridentate ligand. | Dalton transactions (Cambridge, England : 2003) | 2,011 | 40 | 16 | 4300 | 4306 | 10.1039/c1dt10037h | 0.71073 | MoKα | 0.0599 | 0.0477 | null | null | 0.1209 | 0.1315 | null | null | null | null | null | 1.047 | null | null | has coordinates | Leonard, Nadia G.; Williard, Paul G.; Bernskoetter, Wesley H.
Synthesis and coordination chemistry of organoiridium complexes supported by an anionic tridentate ligand.
Dalton transactions (Cambridge, England : 2003)
40(16)
(2011)
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1,000,078 | 7.425 | 0.009 | 12.835 | 0.017 | 7.563 | 0.002 | 90 | null | 90 | null | 90 | null | 720.8 | null | null | null | null | null | null | null | null | null | 4 | C m c m | -C 2c 2 | 63 | Vanadium(III) fluoride (0.03/1/3) | - F3 H0.0801 N0.0267 V - | - F3 H0.08 N0.0266667 V - | - F36 H0.96 N0.32 V12 - | 12 | 0.75 | de Pape, R; Le Bail, A; Lubin, F; Ferey, G | Les varietes "bronze de tungstene hexagonal" des trifluorures CrF~3~ et VF~3~ | Revue de Chimie Minerale | 1,987 | 24 | 545 | 551 | null | 0.047 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | de Pape, R; Le Bail, A; Lubin, F; Ferey, G
Les varietes "bronze de tungstene hexagonal" des trifluorures CrF~3~ et VF~3~
Revue de Chimie Minerale
24
(1987)
545-551 | 279,153 | 2022-11-09 | 14:45:09 | #------------------------------------------------------------------------------
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1,000,079 | 6.755 | 0.0003 | 9.1026 | 0.0004 | 17.0808 | 0.0006 | 90 | null | 90 | null | 90 | null | 1,050.3 | null | null | null | null | null | null | null | null | null | 5 | P b c a | -P 2ac 2ab | 61 | Potassium dioxovanadium hydrogenphosphate | - H K O6 P V - | - H K O6 P V - | - H8 K8 O48 P8 V8 - | 8 | 1 | Amoros, P; Beltran-Porter, D; Le Bail, A; Ferey, G; Villeneuve, G | Crystal structure of A(VO~2~)(HPO~4~)(A=NH~4~^+^,K^+^, Rb^+^) solved from X-ray powder diffraction | European Journal of Solid State Inorganic Chemistry | 1,988 | 25 | 599 | 607 | null | 0.043 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Amoros, P; Beltran-Porter, D; Le Bail, A; Ferey, G; Villeneuve, G
Crystal structure of A(VO~2~)(HPO~4~)(A=NH~4~^+^,K^+^, Rb^+^) solved from X-ray powder diffraction
European Journal of Solid State Inorganic Chemistry
25
(1988)
599-607 | 279,152 | 2022-11-09 | 13:25:42 | #------------------------------------------------------------------------------
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1,000,080 | 6.8064 | 0.0006 | 9.2567 | 0.0007 | 17.732 | 0.002 | 90 | null | 90 | null | 90 | null | 1,117.2 | null | null | null | null | null | null | null | null | null | 5 | P b c a | -P 2ac 2ab | 61 | Ammonium dioxovanadium hydrogenphosphate | - H5 N O6 P V - | - H5 N O6 P V - | - H40 N8 O48 P8 V8 - | 8 | 1 | Amoros, P; Beltran-Porter, D; Le Bail, A; Ferey, G; Villeneuve, G | Crystal structure of A(VO~2~)(HPO~4~)(A=NH~4~^+^,K^+^, Rb^+^) solved from X-ray powder diffraction | European Journal of Solid State Inorganic Chemistry | 1,988 | 25 | 599 | 607 | null | 0.047 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Amoros, P; Beltran-Porter, D; Le Bail, A; Ferey, G; Villeneuve, G
Crystal structure of A(VO~2~)(HPO~4~)(A=NH~4~^+^,K^+^, Rb^+^) solved from X-ray powder diffraction
European Journal of Solid State Inorganic Chemistry
25
(1988)
599-607 | 279,152 | 2022-11-09 | 13:25:42 | #------------------------------------------------------------------------------
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1,000,081 | 6.8182 | 0.0008 | 9.291 | 0.001 | 17.631 | 0.002 | 90 | null | 90 | null | 90 | null | 1,116.9 | null | null | null | null | null | null | null | null | null | 5 | P b c a | -P 2ac 2ab | 61 | Rubidium dioxovanadium hydrogenphosphate | - H O6 P Rb V - | - H O6 P Rb V - | - H8 O48 P8 Rb8 V8 - | 8 | 1 | Amoros, P; Beltran-Porter, D; Le Bail, A; Ferey, G; Villeneuve, G | Crystal structure of A(VO~2~)(HPO~4~)(A=NH~4~^+^,K^+^, Rb^+^) solved from X-ray powder diffraction | European Journal of Solid State Inorganic Chemistry | 1,988 | 25 | 599 | 607 | null | 0.045 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Amoros, P; Beltran-Porter, D; Le Bail, A; Ferey, G; Villeneuve, G
Crystal structure of A(VO~2~)(HPO~4~)(A=NH~4~^+^,K^+^, Rb^+^) solved from X-ray powder diffraction
European Journal of Solid State Inorganic Chemistry
25
(1988)
599-607 | 279,152 | 2022-11-09 | 13:25:42 | #------------------------------------------------------------------------------
#$Date: 2022-11-09 15:25:38 +0200 (Wed, 09 Nov 2022) $
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1,000,082 | 12.075 | 0.006 | 6.972 | 0.003 | 10.214 | 0.005 | 90 | null | 113.2 | 0.02 | 90 | null | 790.4 | null | null | null | null | null | null | null | null | null | 4 | C 1 2 1 | C 2y | 5 | Dirubidium sodium hexaaluminium fluoride | - Al6 F21 Na Rb2 - | - Al6 F21 Na Rb2 - | - Al12 F42 Na2 Rb4 - | 2 | 0.5 | Le Bail, A; Gao, Y; Jacoboni, C | Crystal structure of Rb~2~NaAl~6~F~21~; a new term of the A~2~Na(Al~x~F~3x+1~)~3~ family (A= Rb, Cs) | European Journal of Solid State Inorganic Chemistry | 1,989 | 26 | 281 | 288 | null | 0.04 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Le Bail, A; Gao, Y; Jacoboni, C
Crystal structure of Rb~2~NaAl~6~F~21~; a new term of the A~2~Na(Al~x~F~3x+1~)~3~ family (A= Rb, Cs)
European Journal of Solid State Inorganic Chemistry
26
(1989)
281-288 | 130,149 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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7,015,734 | 11.5093 | 0.0002 | 11.5093 | 0.0002 | 41.8662 | 0.0011 | 90 | null | 90 | null | 90 | null | 5,545.8 | 0.2 | 293 | 2 | 293 | 2 | null | null | null | null | 6 | P 43 | P 4cw | 78 | - C32 H52 Cu4 N16 O32 Sr2 - | - C32 H52 Cu4 N16 O32 Sr2 - | - C128 H208 Cu16 N64 O128 Sr8 - | 4 | 1 | Chen, Yanmei; Zheng, Lina; She, Shixiong; Chen, Zhou; Hu, Bin; Li, Yahong | Two novel heterometallic Cu(II)-Sr(II) coordination polymers based on 3,5-pyrazoledicarboxylic acid: synthesis, crystal structures and magnetic properties. | Dalton transactions (Cambridge, England : 2003) | 2,011 | 40 | 18 | 4970 | 4975 | 10.1039/c1dt10034c | 0.71073 | MoKα | 0.0928 | 0.0614 | null | null | 0.1476 | 0.1589 | null | null | null | null | null | 1.06 | null | null | has coordinates | Chen, Yanmei; Zheng, Lina; She, Shixiong; Chen, Zhou; Hu, Bin; Li, Yahong
Two novel heterometallic Cu(II)-Sr(II) coordination polymers based on 3,5-pyrazoledicarboxylic acid: synthesis, crystal structures and magnetic properties.
Dalton transactions (Cambridge, England : 2003)
40(18)
(2011)
4970-4975 | 179,861 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,083 | 7.613 | 0.005 | 7.431 | 0.005 | 9.482 | 0.007 | 90 | null | 95.44 | 0.08 | 90 | null | 534 | null | null | null | null | null | null | null | null | null | 4 | P 1 21/c 1 | -P 2ybc | 14 | Oxovanadium(IV) hydrogenphosphate dihydrate - α | - H5 O7 P V - | - H6.5 O7 P V - | - H26 O28 P4 V4 - | 4 | 1 | Le Bail, A.; Ferey, G.; Amoros, P.; Beltran-Portier, D. | Structure of vanadyl hydrogenphosphate dihydrate α-VO(HPO~4~) 2H~2~O solved from X-ray and neutron powder diffraction | European Journal of Solid State and Inorganic Chemistry | 1,989 | 26 | 419 | 426 | null | 0.041 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Le Bail, A.; Ferey, G.; Amoros, P.; Beltran-Portier, D.
Structure of vanadyl hydrogenphosphate dihydrate α-VO(HPO~4~) 2H~2~O solved from X-ray and neutron powder diffraction
European Journal of Solid State and Inorganic Chemistry
26
(1989)
419-426 | 200,144 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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1,000,084 | 7.61 | 0.01 | 7.42 | 0.01 | 9.47 | 0.01 | 90 | null | 95.4 | 0.1 | 90 | null | 532.4 | null | null | null | null | null | null | null | null | null | 4 | P 1 21/c 1 | -P 2ybc | 14 | Oxovanadium(IV) hydrogenphosphate dihydrate - α | - H5 O7 P V - | - H9 O7 P V - | - H36 O28 P4 V4 - | 4 | 1 | Le Bail, A.; Ferey, G.; Amoros, P.; Beltran-Portier, D. | Structure of vanadyl hydrogenphosphate dihydrate α-VO(HPO~4~) 2H~2~O solved from X-ray and neutron powder diffraction | European Journal of Solid State and Inorganic Chemistry | 1,989 | 26 | 419 | 426 | null | 0.034 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Le Bail, A.; Ferey, G.; Amoros, P.; Beltran-Portier, D.
Structure of vanadyl hydrogenphosphate dihydrate α-VO(HPO~4~) 2H~2~O solved from X-ray and neutron powder diffraction
European Journal of Solid State and Inorganic Chemistry
26
(1989)
419-426 | 200,144 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
#$Date: 2017-09-03 22:29:29 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200144 $
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1,000,085 | 7.418 | 0.002 | 25.67 | 0.005 | 14.624 | 0.002 | 90 | null | 90 | null | 90 | null | 2,784.7 | null | null | null | null | null | null | null | null | null | 3 | C m c m | -C 2c 2 | 63 | Dirubidium pentachromium fluoride | - Cr5 F17 Rb2 - | - Cr5 F17 Rb2 - | - Cr40 F136 Rb16 - | 8 | 0.5 | Laligant, Y; Le Bail, A; Ferey, G | Crystal structure determination of Rb~2~Cr~5~F~17~ | European Journal of Solid State Inorganic Chemistry | 1,989 | 26 | 445 | 454 | null | 0.056 | null | null | null | null | null | null | null | null | null | null | null | null | null | has coordinates | Laligant, Y; Le Bail, A; Ferey, G
Crystal structure determination of Rb~2~Cr~5~F~17~
European Journal of Solid State Inorganic Chemistry
26
(1989)
445-454 | 130,149 | 2020-10-21 | 18:00:00 | #------------------------------------------------------------------------------
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#$Revision: 130149 $
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