Crystallography Open Database

Information card for entry 1543612

Preview

Coordinates	1543612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 H9 Cl2 Cu N9 O3
Calculated formula	C2 H9 Cl2 Cu N9 O3
SMILES	[Cu]1(Cl)([n]2c([nH]nn2)Nc2[n]1nn[nH]2)([OH2])Cl.O.O
Title of publication	Chlorine anion-pi and pi‒pi- interactions in two tetrazolyl derivative based Cu2+ complexes and quantum chemical calculations
Authors of publication	Nan Li; Wen-Bin Chen; Yang-Fan Guan; Zhen-Jie OuYang; Wen Dong
Journal of publication	Inorganica Chimica Acta
Year of publication	2014
Pages of publication	349 - 352
a	7.2037 ± 0.0001 Å
b	8.2823 ± 0.0002 Å
c	9.993 ± 0.0002 Å
α	79.479 ± 0.001°
β	78.941 ± 0.001°
γ	82.109 ± 0.001°
Cell volume	572.07 ± 0.02 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0235
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0584
Weighted residual factors for all reflections included in the refinement	0.0596
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
211137 (current)	2018-09-24	cif/ Removing DOI prefixes from 127 CIF files using cif_fix_values r6433.	1543612.cif
184229	2016-07-05	cif/ Adding structures of 1543612 via cif-deposit CGI script.	1543612.cif