Crystallography Open Database

Information card for entry 7202195

7202194 << 7202195 >> 7202196

Preview

Coordinates	7202195.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tris(5-(4-(1,2,4-triazol-4-yl)phenyl)tetrazolato) dicopper(ii) Chloride, Dodecahydrate
Chemical name	Tris[5-(4-(1,2,4-triazol-4-yl)phenyl)tetrazolato] dicopper(II) Chloride, Dodecahydrate
Formula	C27 H42 Cl Cu2 N21 O12
Calculated formula	C28 H18 Cl Cu2 N20 O5
Title of publication	New microporous copper(II) coordination polymers based upon bifunctional 1,2,4-triazole/tetrazolate bridges
Authors of publication	Bondar, Oksana A.; Lukashuk, Liliana V.; Lysenko, Andrey B.; Krautscheid, Harald; Rusanov, Eduard B.; Chernega, Alexander N.; Domasevitch, Konstantin V.
Journal of publication	CrystEngComm
Year of publication	2008
Journal volume	10
Journal issue	9
Pages of publication	1216
a	25.822 ± 0.002 Å
b	7.7119 ± 0.0007 Å
c	25.1892 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	5016.1 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	63
Hermann-Mauguin space group symbol	C m c m
Hall space group symbol	-C 2c 2
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.1302
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180352 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/21.	7202195.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202195.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202195.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7202195.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7202195.cif