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Information card for entry 2018628
Preview
Coordinates | 2018628.cif |
---|---|
Structure factors | 2018628.hkl |
Original IUCr paper | HTML |
Chemical name | <i>catena</i>-poly[[diaquacadmium(II)]bis{μ~2~-5-[4-(1,2,4-triazol-4- yl)phenyl]tetrazol-1-ato-κ^2^<i>N</i>^1^:<i>N</i>^1'^}] |
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Formula | C18 H16 Cd N14 O2 |
Calculated formula | C18 H16 Cd N14 O2 |
SMILES | [Cd]1([OH2])([OH2])n2nnnc2c2ccc(cc2)n2c[n](nc2)[Cd]([OH2])([OH2])(n2nnnc2c2ccc(n3cnnc3)cc2)(n2nnnc2c2ccc(n3c[n]1nc3)cc2)[n]1ncn(c1)c1ccc(c2nnn[n-]2)cc1 |
Title of publication | The heterobifunctional ligand 5-[4-(1,2,4-triazol-4-yl)phenyl]-1<i>H</i>-tetrazole and its role in the construction of a Cd^II^ metal‒organic chain structure |
Authors of publication | Lysenko, Andrey B. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 10 |
Pages of publication | m291 - m294 |
a | 7.6554 ± 0.0005 Å |
b | 7.8589 ± 0.0007 Å |
c | 9.0762 ± 0.0008 Å |
α | 98.926 ± 0.002° |
β | 98.066 ± 0.003° |
γ | 108.354 ± 0.002° |
Cell volume | 501.47 ± 0.07 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.0252 |
Residual factor for significantly intense reflections | 0.0238 |
Weighted residual factors for significantly intense reflections | 0.0499 |
Weighted residual factors for all reflections included in the refinement | 0.0504 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
180855 (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 2/01/86. |
2018628.cif 2018628.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. |
2018628.cif 2018628.hkl |
125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018628.cif 2018628.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. | 2018628.cif 2018628.hkl |
74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018628.cif 2018628.hkl |
69749 | 2012-12-21 | cif/ Adding structures of 2018627, 2018628 via cif-deposit CGI script. |
2018628.cif |
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Users of the data should acknowledge the original authors of the
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