Crystallography Open Database

Information card for entry 4122996

Preview

Coordinates	4122996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H9 Fe0.38 N1.5 O8.75 Zr1.5
Calculated formula	C18 H9 Fe0.375 N1.5 O8.56235 Zr1.5
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	38.6484 ± 0.0019 Å
b	38.6484 ± 0.0019 Å
c	38.6484 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	57729 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.13 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	0.0495
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1381
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4122996.cif
127695	2014-11-21	cif/ Adding structures of 4122995, 4122996 via cif-deposit CGI script.	4122996.cif