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Information card for entry 2104990
Preview
| Coordinates | 2104990.cif |
|---|---|
| Structure factors | 2104990.hkl |
| Original IUCr paper | HTML |
| Common name | ammonium oxopentafluorotitanate |
|---|---|
| Chemical name | ammonium oxopentafluorotitanate |
| Formula | F5 H12 N3 O Ti |
| Calculated formula | F5.1 H11.84 N3 O1.02 Ti1.02 |
| Title of publication | Dynamic orientational disorder in crystals of fluoroelpasolites, structural refinement of (NH~4~)~3~AlF~6~, (NH~4~)~3~TiOF~5~ and Rb~2~KTiOF~5~ |
| Authors of publication | Udovenko, Anatoly A.; Laptash, Natalia M. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | 447 - 454 |
| a | 9.1144 ± 0.0006 Å |
| b | 9.1144 ± 0.0006 Å |
| c | 9.1144 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 757.15 ± 0.09 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 225 |
| Hermann-Mauguin space group symbol | F m -3 m |
| Hall space group symbol | -F 4 2 3 |
| Residual factor for all reflections | 0.021 |
| Residual factor for significantly intense reflections | 0.021 |
| Weighted residual factors for significantly intense reflections | 0.0625 |
| Weighted residual factors for all reflections included in the refinement | 0.0625 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.161 |
| Diffraction radiation wavelength | 0.71073 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. |
2104990.cif 2104990.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2104990.cif 2104990.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104990.cif 2104990.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. | 2104990.cif 2104990.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2104990.cif 2104990.hkl |
| 31431 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2104989, 2104990, 2104991, 2104992 via cif-deposit CGI script. |
2104990.cif |
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Users of the data should acknowledge the original authors of the
structural data.