Crystallography Open Database

Information card for entry 4333935

Preview

Coordinates	4333935.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 Br2 Cu2 N12 O4 S
Calculated formula	C16 H20 Br2 Cu2 N12 O4 S
Title of publication	Effects of Solvation on the Framework of a Breathing Copper MOF Employing a Semirigid Linker
Authors of publication	Christopher R. Murdock; Zheng Lu; David M. Jenkins
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	2182 - 2187
a	12.813 ± 0.006 Å
b	18.557 ± 0.008 Å
c	7.259 ± 0.003 Å
α	90°
β	111.973 ± 0.005°
γ	90°
Cell volume	1600.6 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1366
Residual factor for significantly intense reflections	0.1148
Weighted residual factors for significantly intense reflections	0.3305
Weighted residual factors for all reflections included in the refinement	0.3534
Goodness-of-fit parameter for all reflections included in the refinement	1.465
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179442 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/39.	4333935.cif
99744	2014-02-03	cif/ Adding structures of 4333935 via cif-deposit CGI script.	4333935.cif