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Information card for entry 4115332
Preview
| Coordinates | 4115332.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | NiN33.6D2O |
|---|---|
| Chemical name | bis(hydrotris(1,2,4-triazolyl)borato)nickel(II)- hexakis(deuterium oxide) |
| Formula | C12 H14 B2 D12 N18 Ni O6 |
| Calculated formula | C12 H14 B2 D12 N18 Ni O6 |
| Title of publication | Two-Dimensional Water and Ice Layers: Neutron Diffraction Studies at 278, 263, and 20 K |
| Authors of publication | Christoph Janiak; Tobias G. Scharmann; Sax A. Mason |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 14010 - 14011 |
| a | 10.8517 ± 0.0017 Å |
| b | 20.919 ± 0.003 Å |
| c | 11.6959 ± 0.0013 Å |
| α | 89.995 ± 0.008° |
| β | 90 ± 0.01° |
| γ | 89.998 ± 0.008° |
| Cell volume | 2655 ± 0.6 Å3 |
| Cell temperature | 263 ± 2 K |
| Ambient diffraction temperature | 263 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P m n b |
| Hall space group symbol | -P 2bc 2a |
| Residual factor for all reflections | 0.0659 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1194 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.278 |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 1.3143 Å |
| Diffraction radiation type | neutrons |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4115332.cif |
| 178924 | 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 4/11/53. |
4115332.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115332.cif |
| 106285 | 2014-03-15 | cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ | codid2file \ | xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually. |
4115332.cif |
| 68786 | 2012-11-20 | cif/ Adding structures of 4115332 via cif-deposit CGI script. |
4115332.cif |
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Users of the data should acknowledge the original authors of the
structural data.