Crystallography Open Database

Information card for entry 4122995

Preview

Coordinates	4122995.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C144 H72 Fe3 N12 O64 Zr12
Calculated formula	C144 H72 Fe3 N12 O64 Zr12
Title of publication	A Five-Coordinate Heme Dioxygen Adduct Isolated within a Metal-Organic Framework.
Authors of publication	Anderson, John S.; Gallagher, Audrey T.; Mason, Jarad A.; Harris, T. David
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141117151249006
a	38.4265 ± 0.0016 Å
b	38.4265 ± 0.0016 Å
c	38.4265 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	56740 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 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	0.0825
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.2273
Weighted residual factors for all reflections included in the refinement	0.2397
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation probe	x-ray
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
179031 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/29.	4122995.cif
127695	2014-11-21	cif/ Adding structures of 4122995, 4122996 via cif-deposit CGI script.	4122995.cif