Crystallography Open Database

Information card for entry 4106983

Preview

Coordinates	4106983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C270 H288 Cl10 Fe18 N72 O94
Calculated formula	C270 H288 Cl10 Fe18 N72 O94.04
Title of publication	Structural and Electronic Characterization of Non-Heme Fe(II)-Nitrosyls as Biomimetic Models of the FeB Center of Bacterial Nitric Oxide Reductase
Authors of publication	Timothy C. Berto; Melissa B. Hoffman; Yuki Murata; Kira B. Landenberger; E. Ercan Alp; Jiyong Zhao; Nicolai Lehnert
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	16714 - 16717
a	20.0612 ± 0.0003 Å
b	20.0612 ± 0.0003 Å
c	81.585 ± 0.006 Å
α	90°
β	90°
γ	120°
Cell volume	28435 ± 2 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0885
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.2091
Weighted residual factors for all reflections included in the refinement	0.2205
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
178815 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/69.	4106983.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106983.cif
54513	2012-04-27	cif/ Adding structures of 4106983 via cif-deposit CGI script.	4106983.cif