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Information card for entry 2106653
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| Coordinates | 2106653.cif |
|---|---|
| Structure factors | 2106653.hkl |
| Original IUCr paper | HTML |
| Formula | F7 H12 N3 Ti |
|---|---|
| Calculated formula | F7 H12 N3 Ti |
| SMILES | [NH4+].[Ti](F)(F)(F)(F)(F)F.[NH4+].[NH4+].[F-] |
| Title of publication | Reconstructive phase transition in (NH~4~)~3~TiF~7~ accompained by the ordering TiF~6~ of octahera |
| Authors of publication | Molokeev, Maxim; Misjul, Sergey V.; Flerov, Igor N.; Laptash, Natalia M. |
| Journal of publication | Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | 924 - 931 |
| a | 11.78316 ± 0.00015 Å |
| b | 11.78316 ± 0.00015 Å |
| c | 11.78316 ± 0.00015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1636.01 ± 0.04 Å3 |
| Cell temperature | 300 K |
| Ambient diffraction temperature | 300 K |
| Number of distinct elements | 4 |
| Space group number | 205 |
| Hermann-Mauguin space group symbol | P a -3 |
| Hall space group symbol | -P 2ac 2ab 3 |
| Residual factor R(I) for significantly intense reflections | 1.79 |
| Goodness-of-fit parameter for all reflections | 2.191 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5406 Å |
| Diffraction radiation type | CuKα~1~~2~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218953 (current) | 2019-10-01 | cif/2/10/ Updated bibliographic information in entries 2106652-2106653, 2108350. |
2106653.cif 2106653.hkl |
| 205493 | 2018-01-23 | cif/ Removing the _chemical_name_mineral data item that contains an empty value from multiple files. |
2106653.cif 2106653.hkl |
| 181880 | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/66. |
2106653.cif 2106653.hkl |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
2106653.cif 2106653.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2106653.cif 2106653.hkl |
| 153048 | 2015-08-07 | cif/ hkl/ Updating files of 2106653 Original log message: Adding Fobs data. |
2106653.cif 2106653.hkl |
| 153047 | 2015-08-07 | cif/ hkl/ Adding structures of 2106652, 2106653 via cif-deposit CGI script. |
2106653.cif |
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Users of the data should acknowledge the original authors of the
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