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Information card for entry 2104980
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| Coordinates | 2104980.cif |
|---|---|
| Structure factors | 2104980.hkl |
| Original IUCr paper | HTML |
| Common name | calcium bis(hydrogen methylphosphonate) |
|---|---|
| Formula | C2 H8 Ca O6 P2 |
| Calculated formula | C2 H8 Ca O6 P2 |
| 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 | 20.403 ± 0.013 Å |
| b | 5.601 ± 0.002 Å |
| c | 7.274 ± 0.006 Å |
| α | 90° |
| β | 108.48 ± 0.08° |
| γ | 90° |
| Cell volume | 788.4 ± 0.9 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.025 |
| Residual factor for significantly intense reflections | 0.012 |
| Weighted residual factors for all reflections included in the refinement | 0.013 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.456 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192332 (current) | 2017-02-20 | cif/2/10/49/ (antanas@kurmis) Marking atom 'DUM1' as a dummy atom in entry 2104980. |
2104980.cif 2104980.hkl |
| 180908 | 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. |
2104980.cif 2104980.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. |
2104980.cif 2104980.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104980.cif 2104980.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. | 2104980.cif 2104980.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2104980.cif 2104980.hkl |
| 29348 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2104980, 2104981 via cif-deposit CGI script. |
2104980.cif |
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Users of the data should acknowledge the original authors of the
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