Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2105836
Preview
| Coordinates | 2105836.cif |
|---|---|
| Structure factors | 2105836.hkl |
| Original IUCr paper | HTML |
| Formula | C15 H14 Mn N2 O6 |
|---|---|
| Calculated formula | C15 H14 Mn N2 O6 |
| Title of publication | Anisotropic thermal expansion in a metal‒organic framework |
| Authors of publication | Madsen, Solveig Røgild; Lock, Nina; Overgaard, Jacob; Iversen, Bo Brummerstedt |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | 595 - 601 |
| a | 14.7079 ± 0.0005 Å |
| b | 12.3931 ± 0.0004 Å |
| c | 16.6458 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3034.14 ± 0.17 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160.15 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1198 |
| Residual factor for significantly intense reflections | 0.0658 |
| Weighted residual factors for significantly intense reflections | 0.1331 |
| Weighted residual factors for all reflections included in the refinement | 0.1633 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181877 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/58. |
2105836.cif 2105836.hkl |
| 180916 | 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 2/10/58. |
2105836.cif 2105836.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. |
2105836.cif 2105836.hkl |
| 115006 | 2014-06-01 | cif/ hkl/ Adding structures of 2105832, 2105833, 2105834, 2105835, 2105836, 2105837, 2105838, 2105839, 2105840, 2105841 via cif-deposit CGI script. |
2105836.cif 2105836.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.