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Information card for entry 8102286
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| Coordinates | 8102286.cif |
|---|
| Chemical name | hexa-aqua-nickel(II) bis[1-(carboxylatomethyl) -1,3-benzimidazol-3-ium-3-acetato] dihydrate |
|---|---|
| Formula | C22 H34 N4 Ni O16 |
| Calculated formula | C22 H34 N4 Ni O16 |
| Title of publication | Crystal structure of hexaaquanickel(II) bis[1-(carboxylatomethyl)-1,3-benzimidazol-3-ium-3-acetato] dihydrate, [Ni(H2O)6](C11H9N2O4)2 · 2H2O |
| Authors of publication | Ling Huang; Ding-Ben Chen |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2008 |
| Journal volume | 223 |
| Journal issue | 2 |
| Pages of publication | 163 |
| a | 7.2081 ± 0.0006 Å |
| b | 14.9198 ± 0.0013 Å |
| c | 12.9608 ± 0.0011 Å |
| α | 90° |
| β | 100.594 ± 0.001° |
| γ | 90° |
| Cell volume | 1370.1 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0353 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 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. |
8102286.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
8102286.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102286.cif |
| 13025 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102286 via cif-deposit CGI script. |
8102286.cif |
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Users of the data should acknowledge the original authors of the
structural data.