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Information card for entry 4317495
Preview
| Coordinates | 4317495.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [Ni2(m-O2CArTol)4(C5H5N)2] |
|---|---|
| Formula | C95.5 H81 Cl3 N2 Ni2 O8 |
| Calculated formula | C95.5 H81 Cl3 N2 Ni2 O8 |
| Title of publication | Sterically Hindered Carboxylate Ligands Support Water-Bridged Dimetallic Centers That Model Features of Metallohydrolase Active Sites |
| Authors of publication | Dongwhan Lee; Pei-Lin Hung; Bernhard Spingler; Stephen J. Lippard |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 521 - 531 |
| a | 14.5501 ± 0.0017 Å |
| b | 15.2644 ± 0.0018 Å |
| c | 19.321 ± 0.002 Å |
| α | 88.881 ± 0.002° |
| β | 81.516 ± 0.002° |
| γ | 75.843 ± 0.002° |
| Cell volume | 4114.7 ± 0.8 Å3 |
| Cell temperature | 188 ± 2 K |
| Ambient diffraction temperature | 188 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0861 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1319 |
| Weighted residual factors for all reflections included in the refinement | 0.1497 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.926 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4317495.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4317495.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4317495.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4317495.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4317495.cif |
| 12222 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 4317495 via cif-deposit CGI script. |
4317495.cif |
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Users of the data should acknowledge the original authors of the
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