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Information card for entry 2226997
Preview
| Coordinates | 2226997.cif |
|---|---|
| Structure factors | 2226997.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aqua(dimethylformamide){tris[(1-methyl-1<i>H</i>-benzimidazol-2- yl)methyl]amine}nickel(II) dipicrate |
|---|---|
| Formula | C42 H40 N14 Ni O16 |
| Calculated formula | C42 H40 N14 Ni O16 |
| SMILES | c12ccccc1n(c1C[N]34Cc5[n]([Ni]3([n]21)([n]1c(n(c2c1cccc2)C)C4)([O]=CN(C)C)[OH2])c1c(n5C)cccc1)C.N(=O)(=O)c1c([O-])c(cc(c1)N(=O)=O)N(=O)=O.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O |
| Title of publication | Aqua(dimethylformamide){tris[(1-methyl-1<i>H</i>-benzimidazol-2-yl)methyl]amine}nickel(II) dipicrate |
| Authors of publication | Li, Ke; Sun, Tao; Yang, Yang; Jia, Beibei; Wu, Huilu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | m1025 |
| a | 12.0768 ± 0.0003 Å |
| b | 13.2619 ± 0.0004 Å |
| c | 15.3544 ± 0.0004 Å |
| α | 108.583 ± 0.001° |
| β | 95.703 ± 0.001° |
| γ | 99.506 ± 0.001° |
| Cell volume | 2268.37 ± 0.11 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0936 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1078 |
| Weighted residual factors for all reflections included in the refinement | 0.1592 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.177 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181190 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/69. |
2226997.cif 2226997.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226997.cif 2226997.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226997.cif 2226997.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2226997.cif 2226997.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226997.cif 2226997.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2226997.cif 2226997.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2226997.cif |
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Users of the data should acknowledge the original authors of the
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