Crystallography Open Database

Information card for entry 4510166

Preview

Coordinates	4510166.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H78 B54 Co3 Cu6 O30
Calculated formula	C72 H78 B54 Co3 Cu6 O30
Title of publication	Metallacarborane-Based Metal‒Organic Framework with a Complex Topology
Authors of publication	Kennedy, Robert D.; Clingerman, Daniel J.; Morris, William; Wilmer, Christopher E.; Sarjeant, Amy A.; Stern, Charlotte L.; O’Keeffe, Michael; Snurr, Randall Q.; Hupp, Joseph T.; Farha, Omar K.; Mirkin, Chad A.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	3
Pages of publication	1324
a	36.549 ± 0.003 Å
b	38.148 ± 0.003 Å
c	55.536 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	77432 ± 10 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	6
Space group number	71
Hermann-Mauguin space group symbol	I m m m
Hall space group symbol	-I 2 2
Residual factor for all reflections	0.1358
Residual factor for significantly intense reflections	0.0939
Weighted residual factors for significantly intense reflections	0.2551
Weighted residual factors for all reflections included in the refinement	0.272
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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
179648 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/01.	4510166.cif
106390	2014-03-15	cif/ Adding structures of 4510166 via cif-deposit CGI script.	4510166.cif