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Information card for entry 2022271
Preview
| Coordinates | 2022271.cif |
|---|---|
| Structure factors | 2022271.hkl |
| Original IUCr paper | HTML |
| Common name | HL-I-193-B-1 |
|---|---|
| Chemical name | Poly[[undecaaquabis(μ-4,5-dioxo-4,5-dihydro-1<i>H</i>-pyrrolo[2,3-<i>f</i>]quinoline-2,7,9-tricarboxylato)tricalcium(II)] dihydrate] |
| Formula | C28 H32 Ca3 N4 O29 |
| Calculated formula | C28 H32 Ca3 N4 O29 |
| Title of publication | Crystal structure of a calcium(II)‒pyrroloquinoline quinone (PQQ) complex outside a protein environment |
| Authors of publication | Lumpe, Henning; Mayer, Peter; Daumann, Lena J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 12 |
| a | 6.9363 ± 0.0003 Å |
| b | 15.9791 ± 0.0007 Å |
| c | 16.9786 ± 0.0007 Å |
| α | 90.844 ± 0.001° |
| β | 93.106 ± 0.001° |
| γ | 98.296 ± 0.002° |
| Cell volume | 1858.93 ± 0.14 Å3 |
| Cell temperature | 109 ± 2 K |
| Ambient diffraction temperature | 109 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0389 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0683 |
| Weighted residual factors for all reflections included in the refinement | 0.0717 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258774 (current) | 2020-11-06 | cif/ hkl/ Adding structures of 2022271 via cif-deposit CGI script. |
2022271.cif 2022271.hkl |
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Users of the data should acknowledge the original authors of the
structural data.