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Information card for entry 2104981
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| Coordinates | 2104981.cif |
|---|---|
| Structure factors | 2104981.hkl |
| Original IUCr paper | HTML |
| Common name | lithium hydrogen methylphosphonate |
|---|---|
| Formula | C H4 Li O3 P |
| Calculated formula | C H4 Li O3 P |
| SMILES | CP(=O)(O)[O-].[Li+] |
| Title of publication | Charge-density distribution in hydrogen methylphosphonates of calcium and lithium |
| Authors of publication | Mermer, Adrian; Starynowicz, Przemysław |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | 399 - 408 |
| a | 9.267 ± 0.005 Å |
| b | 4.604 ± 0.002 Å |
| c | 9.384 ± 0.003 Å |
| α | 90° |
| β | 96.12 ± 0.04° |
| γ | 90° |
| Cell volume | 398.1 ± 0.3 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.031 |
| Residual factor for significantly intense reflections | 0.015 |
| Weighted residual factors for all reflections included in the refinement | 0.015 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.47 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180908 (current) | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/49. |
2104981.cif 2104981.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104981.cif 2104981.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104981.cif 2104981.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. | 2104981.cif 2104981.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2104981.cif 2104981.hkl |
| 29348 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2104980, 2104981 via cif-deposit CGI script. |
2104981.cif |
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Users of the data should acknowledge the original authors of the
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