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Information card for entry 8102766
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| Coordinates | 8102766.cif |
|---|
| Chemical name | bis[(triaqua-(1,12,15-triaza- 3,4:9,10-dibenzo-5,8-dioxacyclo-heptadecane-<i>κ</i>^3^N,N',N'') nickel (II)] (benzene-1,4-dicarboxylate) heptahydrate |
|---|---|
| Formula | C48 H82 N6 Ni2 O21 |
| Calculated formula | C48 H76 N6 Ni2 O21 |
| Title of publication | Crystal structure of bis[(diaquahydroxy-(1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacycloheptadecane-k3N,N',N'')nickel(II)] benzene-1,4-dicarboxylate heptahydrate, [Ni(H2O)2(OH)(C20H27N3O2)]2[C8H4O4] · 7H2O |
| Authors of publication | Hong-Ye Bai; Ying-Ying Liu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 3 |
| Pages of publication | 529 |
| a | 13.13 ± 0.004 Å |
| b | 11.475 ± 0.003 Å |
| c | 19.767 ± 0.006 Å |
| α | 90° |
| β | 104.445 ± 0.012° |
| γ | 90° |
| Cell volume | 2884.1 ± 1.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0705 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1541 |
| Weighted residual factors for all reflections included in the refinement | 0.1654 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200424 (current) | 2017-09-11 | cif/8/10/27/ Marking atom disorder assemblies in entry 8102766 after consulting the original publication. Atoms 'O3' and 'O3'' were marked as belonging to disorder groups '1' and '2' of disorder assembly A. Atoms 'O4' and 'O4'' were marked as belonging to disorder groups '1' and '2' of disorder assembly B. |
8102766.cif |
| 176728 | 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. |
8102766.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102766.cif |
| 13505 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102766 via cif-deposit CGI script. |
8102766.cif |
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