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Information card for entry 2229719
Preview
| Coordinates | 2229719.cif |
|---|---|
| Structure factors | 2229719.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Di-2-pyridylamine-κ^2^<i>N</i>,<i>N</i>')[hydrotris(3,5-diphenylpyrazol- 1-yl-κ<i>N</i>^2^)borato]nickel(II) bromide dichloromethane monosolvate |
|---|---|
| Formula | C56 H45 B Br Cl2 N9 Ni |
| Calculated formula | C56 H45 B Br Cl2 N9 Ni |
| SMILES | [Ni]123([n]4n([BH](n5[n]1c(cc5c1ccccc1)c1ccccc1)n1[n]2c(cc1c1ccccc1)c1ccccc1)c(cc4c1ccccc1)c1ccccc1)[n]1ccccc1Nc1[n]3cccc1.[Br-].C(Cl)Cl |
| Title of publication | (Di-2-pyridylamine-κ^2^<i>N</i>,<i>N</i>')[hydrotris(3,5-diphenylpyrazol-1-yl-κ<i>N</i>^2^)borato]nickel(II) bromide dichloromethane monosolvate |
| Authors of publication | Harding, David J.; Harding, Phimphaka; Adams, Harry |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | m477 - m478 |
| a | 10.3263 ± 0.0013 Å |
| b | 13.904 ± 0.0016 Å |
| c | 17.622 ± 0.002 Å |
| α | 91.314 ± 0.006° |
| β | 99.245 ± 0.006° |
| γ | 101.968 ± 0.006° |
| Cell volume | 2438.8 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0663 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.1509 |
| Weighted residual factors for all reflections included in the refinement | 0.1608 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181218 (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 2/22/97. |
2229719.cif 2229719.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. |
2229719.cif 2229719.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229719.cif 2229719.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. | 2229719.cif 2229719.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229719.cif 2229719.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229719.cif 2229719.hkl |
| 19186 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229719 via cif-deposit CGI script. |
2229719.cif |
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Users of the data should acknowledge the original authors of the
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