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Information card for entry 2017756
Preview
| Coordinates | 2017756.cif |
|---|---|
| Structure factors | 2017756.hkl |
| Original IUCr paper | HTML |
| Common name | Bis(adamantan-1-aminium) tetrachloridozincate(II) 18-crown-6 monohydrate clathrate |
|---|---|
| Chemical name | Bis(adamantan-1-aminium) tetrachloridozincate(II)‒1,4,7,10,13,16-hexaoxacyclooctadecane‒water (1/1/1) |
| Formula | C32 H62 Cl4 N2 O7 Zn |
| Calculated formula | C32 H62 Cl4 N2 O7 Zn |
| SMILES | O1CCOCCOCCOCCOCCOCC1.[NH3+]C12CC3CC(C2)CC(C1)C3.[NH3+]C12CC3CC(CC(C3)C1)C2.[Zn](Cl)(Cl)([Cl-])[Cl-].O |
| Title of publication | Bis(adamantan-1-aminium) tetrachloridozincate(II) 18-crown-6 monohydrate clathrate |
| Authors of publication | Zhao, Min Min; Qu, Zhi Rong |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | m215 - m217 |
| a | 26.9702 ± 0.0012 Å |
| b | 11.4912 ± 0.0007 Å |
| c | 24.9646 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7737 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0771 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1257 |
| Weighted residual factors for all reflections included in the refinement | 0.1342 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.147 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180846 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/77. |
2017756.cif 2017756.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017756.cif 2017756.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017756.cif 2017756.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. | 2017756.cif 2017756.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017756.cif 2017756.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2017756.cif 2017756.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2017756.cif 2017756.hkl |
| 1551 | 2010-10-08 | cif/2/ Adding data CIFs from Acta-Cryst-C-2010_08/. |
2017756.cif |
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Users of the data should acknowledge the original authors of the
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