Crystallography Open Database

Information card for entry 7218933

Preview

Coordinates	7218933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H8 Cl0 Cu N14 O2
Calculated formula	C6 H8 Cu N14 O2
SMILES	c12c3n[nH]c[n]3[Cu]3(n1nnn2)[n]1c(n[nH]c1)c1n3nnn1.O.O
Title of publication	Environmentally-friendly high-energy MOFs: crystal structure, thermostability, insensitivity and remarkable detonation performance
Authors of publication	Liu, Xiangyu; Gao, Wenjuan; Sun, Panpan; Su, Zhiyong; Chen, Sanping; Wei, Qing; Xie, Gang; Gao, Shengli
Journal of publication	Green Chem.
Year of publication	2015
Journal volume	17
Journal issue	2
Pages of publication	831 - 836
a	7.1861 ± 0.0014 Å
b	7.5759 ± 0.0014 Å
c	7.6549 ± 0.0014 Å
α	89.212 ± 0.004°
β	63.414 ± 0.003°
γ	64.027 ± 0.003°
Cell volume	326.31 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0815
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1434
Weighted residual factors for all reflections included in the refinement	0.1641
Goodness-of-fit parameter for all reflections included in the refinement	0.953
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
180520 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/89.	7218933.cif
132315	2015-02-23	cif/7/21/ (antanas@koala.ibt.lt) Updating bibliography for CIFs 7218933, 7218934, 7218935.	7218933.cif
127963	2014-11-28	cif/ Adding structures of 7218933, 7218934, 7218935 via cif-deposit CGI script.	7218933.cif