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Information card for entry 8102752
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| Coordinates | 8102752.cif |
|---|
| Formula | C50 H38 N12 Ni3 O4 S2 |
|---|---|
| Calculated formula | C50 H38 N12 Ni3 O4 S2 |
| SMILES | [Ni]1234([Ni]5678[Ni](OC(=O)c9sccc9)([n]9c(N5c5[n]1cccc5)cccc9)([n]1c(N6c5[n]2cccc5)cccc1)([n]1c(N7c2[n]3cccc2)cccc1)[n]1c(N8c2[n]4cccc2)cccc1)OC(=O)c1sccc1 |
| Title of publication | Crystal structure of tetrakis[m3-bis(2-pyridyl)amido]-di(2-thiophenecarboxylato)trinickel(II), Ni3(C10H8N3)4(C5H3O2S)2 |
| Authors of publication | Jing Zhang; Long-Guan Zhu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 3 |
| Pages of publication | 478 |
| a | 27.3541 ± 0.0014 Å |
| b | 18.5693 ± 0.0009 Å |
| c | 18.5693 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9432.2 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0603 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1283 |
| Weighted residual factors for all reflections included in the refinement | 0.142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8102752.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102752.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102752.cif |
| 13491 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102752 via cif-deposit CGI script. |
8102752.cif |
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