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Information card for entry 7214638
Preview
| Coordinates | 7214638.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | B Be2 F2 K O3 |
|---|---|
| Calculated formula | B Be2 F2 K O3 |
| Title of publication | X-ray and neutron diffraction studies of flux and hydrothermally grown nonlinear optical material KBe2BO3F2 |
| Authors of publication | Sang, Yuanhua; Yu, Dehong; Avdeev, Maxim; Piltz, Ross; Sharma, Neeraj; Ye, Ning; Liu, Hong; Wang, Jiyang |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 18 |
| Pages of publication | 6079 |
| a | 4.4201 ± 0.0004 Å |
| b | 4.4201 ± 0.0002 Å |
| c | 37.487 ± 0.003 Å |
| α | 90 ± 0.005° |
| β | 90 ± 0.006° |
| γ | 120 ± 0.007° |
| Cell volume | 634.27 ± 0.09 Å3 |
| Cell temperature | 291.4 K |
| Ambient diffraction temperature | 291.4 K |
| Number of distinct elements | 5 |
| Space group number | 167 |
| Hermann-Mauguin space group symbol | R -3 c :H |
| Hall space group symbol | -R 3 2"c |
| Residual factor for all reflections | 0.0366 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0411 |
| Weighted residual factors for all reflections included in the refinement | 0.0417 |
| Goodness-of-fit parameter for significantly intense reflections | 2.5 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.39 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214638.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7214638.cif |
| 110932 | 2014-04-20 | cif/ Adding structures of 7214638 via cif-deposit CGI script. |
7214638.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.