Crystallography Open Database

Information card for entry 4345636

Preview

Coordinates	4345636.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C146.9 H72 Co3 N12 O66.9 Zr12
Calculated formula	C146.903 H72 Co3 N12 O66.9028 Zr12
Title of publication	CO Binding at a Four-Coordinate Cobaltous Porphyrin Site in a Metal-Organic Framework: Structural, EPR, and Gas Adsorption Analysis.
Authors of publication	Gallagher, Audrey T.; Malliakas, Christos D.; Harris, T. David
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	8
Pages of publication	4655 - 4662
a	38.4988 ± 0.0008 Å
b	38.4988 ± 0.0008 Å
c	38.4988 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	57061 ± 2 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	6
Space group number	229
Hermann-Mauguin space group symbol	I m -3 m
Hall space group symbol	-I 4 2 3
Residual factor for all reflections	0.1203
Residual factor for significantly intense reflections	0.1013
Weighted residual factors for significantly intense reflections	0.2959
Weighted residual factors for all reflections included in the refinement	0.3145
Goodness-of-fit parameter for all reflections included in the refinement	1.288
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196112 (current)	2017-05-05	cif/ Updating files of 4345635, 4345636, 4345637 Original log message: Adding full bibliography for 4345635--4345637.cif.	4345636.cif
195205	2017-04-06	cif/ Adding structures of 4345636 via cif-deposit CGI script.	4345636.cif