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Information card for entry 7052252
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| Coordinates | 7052252.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Bis(nitrato-O,O')bis(bis(diphenylphosphinoyl)methane)calcium(II) |
|---|---|
| Formula | C50 H44 Ca N2 O10 P4 |
| Calculated formula | C50 H44 Ca N2 O10 P4 |
| SMILES | [Ca]1234([O]=P(c5ccccc5)(c5ccccc5)CP(=[O]1)(c1ccccc1)c1ccccc1)([O]=P(c1ccccc1)(c1ccccc1)CP(=[O]2)(c1ccccc1)c1ccccc1)(ON(=[O]3)=O)ON(=[O]4)=O |
| Title of publication | Synthesis, spectroscopic studies and structural systematics of phosphine oxide complexes with Group II metal (beryllium?barium) nitrates |
| Authors of publication | Davis, Martin F.; Levason, William; Ratnani, Raju; Reid, Gillian; Webster, Michael |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2006 |
| Journal volume | 30 |
| Journal issue | 5 |
| Pages of publication | 782 |
| a | 20.4255 ± 0.0016 Å |
| b | 11.3207 ± 0.001 Å |
| c | 22.212 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5136.1 ± 0.7 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.1165 |
| Residual factor for significantly intense reflections | 0.0843 |
| Weighted residual factors for significantly intense reflections | 0.2133 |
| Weighted residual factors for all reflections included in the refinement | 0.2361 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180076 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/22. |
7052252.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052252.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052252.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7052252.cif |
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