Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4318421
Preview
| Coordinates | 4318421.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H14 Cl0 N4 Ni O12 |
|---|---|
| Calculated formula | C6 N4 Ni O12 |
| SMILES | [OH2][Ni]12([O]=C(NC(=O)N)C(=O)O1)([O]=C(NC(=O)N)C(=O)O2)[OH2].O.O |
| Title of publication | Flexible Square Supramolecular Rings with Hydrogen-Bonded Bushing in Solid-State Oxalurate Complexes: Versatility of the Oxalurate Ligand in Covalent and Noncovalent Binding |
| Authors of publication | Larry R. Falvello; Raquel Garde; Milagros Tomás |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 4599 - 4604 |
| a | 5.2699 ± 0.0006 Å |
| b | 7.013 ± 0.0011 Å |
| c | 10.2911 ± 0.0013 Å |
| α | 70.886 ± 0.009° |
| β | 79.954 ± 0.01° |
| γ | 71.499 ± 0.009° |
| Cell volume | 339.74 ± 0.08 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1839 |
| Residual factor for significantly intense reflections | 0.0854 |
| Weighted residual factors for significantly intense reflections | 0.1709 |
| Weighted residual factors for all reflections included in the refinement | 0.2169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288183 (current) | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
4318421.cif |
| 209428 | 2018-08-07 | cif/4/31/84/ Correcting the way multiline values are recorded in the _audit_author loop in entries 4318421, 4318422. |
4318421.cif |
| 179264 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/84. |
4318421.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318421.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318421.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' ) & |
4318421.cif |
| 15134 | 2011-03-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4318421 via cif-deposit CGI script. |
4318421.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.