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Information card for entry 2104810
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| Coordinates | 2104810.cif |
|---|---|
| Structure factors | 2104810.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | diaqua(15-crown-5)nickel(II) hydrogen sulfate |
|---|---|
| Formula | C10 H26 Ni O15 S2 |
| Calculated formula | C10 H26 Ni O15 S2 |
| SMILES | [Ni]1234([O]5CC[O]1CC[O]2CC[O]3CC[O]4CC5)([OH2])[OH2].S(=O)(=O)([O-])O.S(=O)(=O)([O-])O |
| Title of publication | On the sequence of three related phases of [Ni(H~2~O)~2~(15-crown-5)](HSO~4~)~2~ in the temperature range 110–295K |
| Authors of publication | Siegler, Maxime A.; Stavitski, Eli |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | 430 - 440 |
| a | 17.8198 ± 0.0003 Å |
| b | 14.8945 ± 0.0001 Å |
| c | 14.6052 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3876.5 ± 0.2 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P b n 21 |
| Hall space group symbol | P 2c -2ab |
| Residual factor for all reflections | 0.0684 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0597 |
| Weighted residual factors for all reflections included in the refinement | 0.0709 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2104810.cif 2104810.hkl |
| 180907 | 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 2/10/48. |
2104810.cif 2104810.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. |
2104810.cif 2104810.hkl |
| 171462 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 2. |
2104810.cif 2104810.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104810.cif 2104810.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2104810.cif 2104810.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104810.cif 2104810.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2104810.cif 2104810.hkl |
| 1552 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-B-2010_04/. |
2104810.cif |
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