Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022900
Preview
| Coordinates | 2022900.cif |
|---|---|
| Structure factors | 2022900.hkl |
| Original IUCr paper | HTML |
| Common name | meyerhofferite |
|---|---|
| Formula | B3 Ca H7 O9 |
| Calculated formula | B3 Ca O9 |
| Title of publication | Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite) |
| Authors of publication | Comboni, Davide; Poreba, Tomasz; Pagliaro, Francesco; Battiston, Tommaso; Lotti, Paolo; Gatta, Giacomo Diego; Garbarino, Gaston; Hanfland, Michael |
| Journal of publication | Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 6 |
| Pages of publication | 940 - 945 |
| a | 6.639 ± 0.002 Å |
| b | 8.3489 ± 0.0002 Å |
| c | 6.4786 ± 0.0002 Å |
| α | 90.77 ± 0.002° |
| β | 101.94 ± 0.01° |
| γ | 86.747 ± 0.008° |
| Cell volume | 350.76 ± 0.11 Å3 |
| Cell temperature | 293 ± 1 K |
| Ambient diffraction temperature | 293 ± 1 K |
| Cell measurement pressure | 101 kPa |
| Ambient diffracton pressure | 101 kPa |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0511 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.0671 |
| Weighted residual factors for all reflections included in the refinement | 0.0675 |
| Goodness-of-fit parameter for significantly intense reflections | 4.21 |
| Goodness-of-fit parameter for all reflections included in the refinement | 4.1 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.41066 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286867 (current) | 2023-10-10 | cif/ hkl/ Adding structures of 2022900, 2022901, 2022902, 2022903, 2022904, 2022905, 2022906, 2022907 via cif-deposit CGI script. |
2022900.cif 2022900.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.