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Information card for entry 4115333
Preview
| Coordinates | 4115333.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 |
| SMILES | [Ni]1234([n]5n([BH](n6[n]1cnc6)n1[n]2cnc1)cnc5)[n]1n([BH](n2[n]3cnc2)n2[n]4cnc2)cnc1.O([2H])[2H].O([2H])[2H].O([2H])[2H].O([2H])[2H].O([2H])[2H].O([2H])[2H] |
| 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 | 10.7548 ± 0.001 Å |
| b | 20.7363 ± 0.0015 Å |
| c | 11.587 ± 0.002 Å |
| α | 90 ± 0.006° |
| β | 90 ± 0.006° |
| γ | 90 ± 0.006° |
| Cell volume | 2584.1 ± 0.5 Å3 |
| Cell temperature | 20 ± 2 K |
| Ambient diffraction temperature | 20 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P 21 n b |
| Hall space group symbol | P -2bc 2a |
| Residual factor for all reflections | 0.0289 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for all reflections | 0.0669 |
| Weighted residual factors for significantly intense reflections | 0.0667 |
| Goodness-of-fit parameter for all reflections | 1.155 |
| 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. |
4115333.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. |
4115333.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. |
4115333.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115333.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. |
4115333.cif |
| 68787 | 2012-11-20 | cif/ Adding structures of 4115333 via cif-deposit CGI script. |
4115333.cif |
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Users of the data should acknowledge the original authors of the
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