Crystallography Open Database

Information card for entry 4333934

Preview

Coordinates	4333934.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	7.26 ± 0.016 Å
b	11.77 ± 0.03 Å
c	13.15 ± 0.03 Å
α	74.55 ± 0.03°
β	76.47 ± 0.03°
γ	76.55 ± 0.03°
Cell volume	1035 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2125
Residual factor for significantly intense reflections	0.1711
Weighted residual factors for significantly intense reflections	0.3766
Weighted residual factors for all reflections included in the refinement	0.4152
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
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.	4333934.cif
99743	2014-02-03	cif/ Adding structures of 4333934 via cif-deposit CGI script.	4333934.cif