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Information card for entry 4116348
Preview
| Coordinates | 4116348.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H16 N10 Ni O6 |
|---|---|
| Calculated formula | C12 H32 N20 Ni2 O12 |
| Title of publication | Tunable Molecular Distortion in a Nickel Complex Coupled to a Reversible Phase Transition in the Crystalline State |
| Authors of publication | Larry R. Falvello; Michael A. Hitchman; Fernando Palacio; Isabel Pascual; Arthur J. Schultz; Horst Stratemeier; Milagros Tomás; Esteban P. Urriolabeitia; Dianna M. Young |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 1999 |
| Journal volume | 121 |
| Pages of publication | 2808 - 2819 |
| a | 12.006 ± 0.002 Å |
| b | 7.215 ± 0.002 Å |
| c | 15.809 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1369.4 ± 0.5 Å3 |
| Cell temperature | 148 ± 2 K |
| Ambient diffraction temperature | 148 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 63 |
| Hermann-Mauguin space group symbol | C m c m |
| Hall space group symbol | -C 2c 2 |
| Residual factor for all reflections | 0.0784 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.0952 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178934 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/63. |
4116348.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4116348.cif |
| 70960 | 2013-01-12 | cif/ Adding structures of 4116348 via cif-deposit CGI script. |
4116348.cif |
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Users of the data should acknowledge the original authors of the
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