Crystallography Open Database

Information card for entry 1515077

Preview

Coordinates	1515077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H28 Cu2 O18
Calculated formula	C81 H28 Cu2 O18
Title of publication	A high connectivity metal‒organic framework with exceptional hydrogen and methane uptake capacities
Authors of publication	Liu, Demin; Wu, Haohan; Wang, Shunzhi; Xie, Zhigang; Li, Jing; Lin, Wenbin
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	10
Pages of publication	3032
a	28.532 ± 0.003 Å
b	33.426 ± 0.003 Å
c	16.0881 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	15343 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	50
Hermann-Mauguin space group symbol	P b a n :2
Hall space group symbol	-P 2ab 2b
Residual factor for all reflections	0.1115
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1823
Weighted residual factors for all reflections included in the refinement	0.1957
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
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.	1515077.cif
110861	2014-04-20	cif/ Adding structures of 1515077, 1515078 via cif-deposit CGI script.	1515077.cif