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Information card for entry 2232877
Preview
| Coordinates | 2232877.cif |
|---|---|
| Structure factors | 2232877.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[tris(1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)methane]nickel(II) bis{[tris(1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)methane]tris(thiocyanato- κ<i>N</i>)nickelate(II)} methanol disolvate |
|---|---|
| Formula | C48 H48 N30 Ni3 O2 S6 |
| Calculated formula | C48 H48 N30 Ni3 O2 S6 |
| Title of publication | Bis[tris(1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)methane]nickel(II) bis{[tris(1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)methane]tris(thiocyanato-κ<i>N</i>)nickelate(II)} methanol disolvate |
| Authors of publication | Lyubartseva, Ganna; Parkin, Sean; Mallik, Uma Prasad |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1656 - m1657 |
| a | 33.4463 ± 0.0008 Å |
| b | 7.3287 ± 0.0002 Å |
| c | 27.2689 ± 0.0007 Å |
| α | 90° |
| β | 112.59 ± 0.001° |
| γ | 90° |
| Cell volume | 6171.3 ± 0.3 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0566 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.1239 |
| Weighted residual factors for all reflections included in the refinement | 0.1277 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2232877.cif 2232877.hkl |
| 181250 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/28. |
2232877.cif 2232877.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232877.cif 2232877.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232877.cif 2232877.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. | 2232877.cif 2232877.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232877.cif 2232877.hkl |
| 31759 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232877 via cif-deposit CGI script. |
2232877.cif |
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Users of the data should acknowledge the original authors of the
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