Crystallography Open Database

Information card for entry 4130454

Preview

Coordinates	4130454.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Co-BTTri-MeOH
Formula	C108 H84 Cl3 Co13.5 N72 O12
Calculated formula	C108 H84 Cl3 Co12 N72 O12
Title of publication	Selective, Tunable O2 Binding in Cobalt(II)-Triazolate/Pyrazolate Metal-Organic Frameworks.
Authors of publication	Xiao, Dianne J.; Gonzalez, Miguel I.; Darago, Lucy E.; Vogiatzis, Konstantinos D.; Haldoupis, Emmanuel; Gagliardi, Laura; Long, Jeffrey R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	22
Pages of publication	7161 - 7170
a	18.794 ± 0.0007 Å
b	18.794 ± 0.0007 Å
c	18.794 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	6638.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	221
Hermann-Mauguin space group symbol	P m -3 m
Hall space group symbol	-P 4 2 3
Residual factor for all reflections	0.0706
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1891
Weighted residual factors for all reflections included in the refinement	0.1996
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.8856 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
240880 (current)	2019-11-25	cif/ Adding structures of 4130452, 4130453, 4130454, 4130455, 4130456 via cif-deposit CGI script.	4130454.cif