Crystallography Open Database

Information card for entry 7054054

Preview

Coordinates	7054054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87.5 H81.5 N8.5 O26.5 Zn7
Calculated formula	C80 H60 N6 O22 Zn7
Title of publication	A flexible, porous, cluster-based Zn-pyrazolate-dicarboxylate framework showing selective adsorption properties
Authors of publication	Chen, Kai-Jie; He, Chun-Ting; Liao, Pei-Qin; Wei, Yong-Sheng; Zhang, Peng-Xiang; Xue, Wei; Zhang, Wei-Xiong; Zhang, Jie-Peng; Chen, Xiao-Ming
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	5
Pages of publication	2002
a	21.9889 ± 0.0003 Å
b	24.0194 ± 0.0002 Å
c	18.0882 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	9553.47 ± 0.19 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	5
Space group number	64
Hermann-Mauguin space group symbol	C m c a
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.0345
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.1045
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7054054.cif
109572	2014-04-16	cif/ Adding structures of 7054053, 7054054 via cif-deposit CGI script.	7054054.cif