Crystallography Open Database

Information card for entry 4002053

4002052 << 4002053 >> 4002054

Preview

Coordinates	4002053.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6.5 H5.5 Cu0.5 N0 O2.5
Calculated formula	C6.5 H6 Cu0.5 O2.5
Title of publication	Gas Storage and Diffusion through Nanocages and Windows in Porous Metal‒Organic Framework Cu2(2,3,5,6-tetramethylbenzene-1,4-diisophthalate)(H2O)2
Authors of publication	Li, Liangjun; Bell, Jon G.; Tang, Sifu; Lv, Xiaoxia; Wang, Chao; Xing, Yanlong; Zhao, Xuebo; Thomas, K. Mark
Journal of publication	Chemistry of Materials
Year of publication	2014
Journal volume	26
Journal issue	16
Pages of publication	4679
a	18.945 ± 0.004 Å
b	18.945 ± 0.004 Å
c	27.561 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	9892 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	139
Hermann-Mauguin space group symbol	I 4/m m m
Hall space group symbol	-I 4 2
Residual factor for all reflections	0.1421
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1452
Weighted residual factors for all reflections included in the refinement	0.1552
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4002053.cif
122879	2014-09-06	cif/ Updating files of 4002053 Original log message: Adding full bibliography for 4002053.cif.	4002053.cif
122393	2014-08-22	cif/ Adding structures of 4002053 via cif-deposit CGI script.	4002053.cif