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Information card for entry 2203434
Preview
Coordinates | 2203434.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | trans-Bis(3-amino-1,2,4-triazolium-κN^1^)dichlorocopper(II) tetrachlorocuprate(II) dihydrate |
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Formula | C4 H14 Cl6 Cu2 N8 O2 |
Calculated formula | C4 H14 Cl6 Cu2 N8 O2 |
SMILES | c1[n]([nH]c(N)[nH+]1)[Cu](Cl)([n]1c[nH+]c([nH]1)N)Cl.Cl[Cu](Cl)([Cl-])[Cl-].O.O |
Title of publication | trans-Bis(3-amino-1,2,4-triazolium-κN^1^)dichlorocopper(II) tetrachlorocuprate(II) dihydrate |
Authors of publication | Carlos Sánchez; Juan M. Salas; Miguel Quirós; M. Purificación Sánchez |
Journal of publication | Acta Crystallographica, Section E |
Year of publication | 2004 |
Journal volume | 60 |
Journal issue | 4 |
Pages of publication | m370 - m372 |
a | 6.1505 ± 0.0006 Å |
b | 7.6367 ± 0.0008 Å |
c | 9.7197 ± 0.001 Å |
α | 95.0132 ± 0.0015° |
β | 99.9045 ± 0.0015° |
γ | 110.281 ± 0.0014° |
Cell volume | 416.47 ± 0.07 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0184 |
Residual factor for significantly intense reflections | 0.0177 |
Weighted residual factors for significantly intense reflections | 0.0457 |
Weighted residual factors for all reflections included in the refinement | 0.0461 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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277834 (current) | 2022-09-14 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
2203434.cif |
176774 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20. |
2203434.cif |
91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2203434.cif |
26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2203434.cif |
966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2203434.cif |
321 | 2008-03-30 | Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr. |
2203434.cif |
101 | 2008-02-08 | Renaming the '_[local]_cod_original_file' tag into '_[local]_cod_data_source_file'. This reflects better the actual usage of the mentioned files -- they were used for data extraction, but not as originals for verbatim copying. |
2203434.cif |
87 | 2008-02-04 | Adding CIF files from ActaE2004-Issues-4-12/ (1465 files). |
2203434.cif |
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Users of the data should acknowledge the original authors of the
structural data.