Crystallography Open Database

Information card for entry 1508390

Preview

Coordinates	1508390.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CuBT * 2 H~2~O
Chemical name	Diaqua(μ-5,5'-bistetrazolato-κ^4^N^1^,N^2^,N^5^,N^6^)copper(II)
Formula	C2 H4 Cu N8 O2
Calculated formula	C2 H4 Cu N8 O2
Title of publication	Preparation and Crystal Structure of Diaqua(?-5,5'-bistetrazolato-?4N1,N2,N5,N6)copper(II)
Authors of publication	Joas, Manuel; Klapοtke, Thomas M.; Stierstorfer, Jοrg
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	3
Pages of publication	958 - 966
a	7.4137 ± 0.0013 Å
b	7.489 ± 0.0013 Å
c	7.5391 ± 0.0014 Å
α	118.928 ± 0.019°
β	109.295 ± 0.017°
γ	92.47 ± 0.014°
Cell volume	335.18 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0536
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508390.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508390.cif
68962	2012-11-27	cif/ Adding structures of 1508390 via cif-deposit CGI script.	1508390.cif