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Information card for entry 2104791
Preview
| Coordinates | 2104791.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C H6 Br3 N Sn |
|---|---|
| Calculated formula | C Br3 N Sn |
| SMILES | [Sn](Br)(Br)(Br)[Br][Sn](Br)Br.[NH3+]C.[NH3+]C |
| Title of publication | Orientational ordering, tilting and lone-pair activity in the perovskite methylammonium tin bromide, CH~3~NH~3~SnBr~3~ |
| Authors of publication | Swainson, Ian; Chi, Lisheng; Her, Jae-Hyuk; Cranswick, Lachlan; Stephens, Peter; Winkler, Björn; Wilson, Daniel J.; Milman, Victor |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | 422 - 429 |
| a | 5.89406 ± 0.00017 Å |
| b | 8.38619 ± 0.00023 Å |
| c | 8.24063 ± 0.00022 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 407.32 ± 0.02 Å3 |
| Cell temperature | 215 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 26 |
| Hermann-Mauguin space group symbol | P m c 21 |
| Hall space group symbol | P 2c -2 |
| Weighted residual factors for all reflections included in the refinement | 0.0876 |
| Residual factor R(I) for significantly intense reflections | 0.0687 |
| Goodness-of-fit parameter for all reflections | 2.011 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 0.700136 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176768 (current) | 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. |
2104791.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104791.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104791.cif |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2104791.cif |
| 1552 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-B-2010_04/. |
2104791.cif |
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Users of the data should acknowledge the original authors of the
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