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Information card for entry 2226292
Preview
| Coordinates | 2226292.cif |
|---|---|
| Structure factors | 2226292.hkl |
| Original IUCr paper | HTML |
| Chemical name | Di-μ~2~-cyanido-dicyanidobis{2,2'-[ethane-1,2- diylbis(nitrilomethylidyne)]diphenolato}(1,4,8,11- tetraazacyclotetradecane)dichromium(III)nickel(II) methanol disolvate |
|---|---|
| Formula | C48 H60 Cr2 N12 Ni O6 |
| Calculated formula | C48 H60 Cr2 N12 Ni O6 |
| SMILES | c12ccccc1C=[N]1CC[N]3=Cc4c(O[Cr]13(C#N)(C#[N][Ni]135([N]#C[Cr]678(C#N)[N](=Cc9c(cccc9)O7)CC[N]6=Cc6c(O8)cccc6)[NH]6CCC[NH]5CC[NH]1CCC[NH]3CC6)O2)cccc4.OC.OC |
| Title of publication | Di-μ~2~-cyanido-dicyanidobis{2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}(1,4,8,11-tetraazacyclotetradecane)dichromium(III)nickel(II) methanol disolvate |
| Authors of publication | Wang, Shi; He, Wenrui; Ding, Xuehua; Huang, Wei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | m661 - m662 |
| a | 9.5711 ± 0.0019 Å |
| b | 18.936 ± 0.004 Å |
| c | 13.593 ± 0.003 Å |
| α | 90° |
| β | 103.93 ± 0.03° |
| γ | 90° |
| Cell volume | 2391.1 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.057 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.1287 |
| Weighted residual factors for all reflections included in the refinement | 0.1316 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.156 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181183 (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 2/22/62. |
2226292.cif 2226292.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. |
2226292.cif 2226292.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226292.cif 2226292.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. | 2226292.cif 2226292.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226292.cif 2226292.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226292.cif 2226292.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226292.cif |
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Users of the data should acknowledge the original authors of the
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