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Information card for entry 2229102
Preview
| Coordinates | 2229102.cif |
|---|---|
| Structure factors | 2229102.hkl |
| Original IUCr paper | HTML |
| Chemical name | Hexa-μ~2~-chlorido-μ~4~-oxido-tetrakis[(3-methyl-5-phenyl-1<i>H</i>-pyrazole- κ<i>N</i>^2^)copper(II)] |
|---|---|
| Formula | C40 H40 Cl6 Cu4 N8 O |
| Calculated formula | C40 H40 Cl6 Cu4 N8 O |
| SMILES | c1cc(c2[nH][n]([Cu]345[Cl][Cu]67([n]8c(C)cc(c9ccccc9)[nH]8)[O]83[Cu]([n]3c(C)cc(c9ccccc9)[nH]3)([Cl][Cu]8([n]3c(C)cc(c8ccccc8)[nH]3)([Cl]6)[Cl]5)([Cl]4)[Cl]7)c(C)c2)ccc1 |
| Title of publication | Hexa-μ~2~-chlorido-μ~4~-oxido-tetrakis[(3-methyl-5-phenyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)copper(II)] |
| Authors of publication | He, Hongshan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | m140 |
| a | 14.546 ± 0.0006 Å |
| b | 14.546 ± 0.0006 Å |
| c | 11.1686 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2363.1 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 85 |
| Hermann-Mauguin space group symbol | P 4/n :2 |
| Hall space group symbol | -P 4a |
| Residual factor for all reflections | 0.1389 |
| Residual factor for significantly intense reflections | 0.0665 |
| Weighted residual factors for significantly intense reflections | 0.1409 |
| Weighted residual factors for all reflections included in the refinement | 0.1937 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.174 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181212 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/91. |
2229102.cif 2229102.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229102.cif 2229102.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229102.cif 2229102.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229102.cif 2229102.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229102.cif 2229102.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229102.cif 2229102.hkl |
| 12131 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229102 via cif-deposit CGI script. |
2229102.cif |
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Users of the data should acknowledge the original authors of the
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