Crystallography Open Database

Information card for entry 4106984

Preview

Coordinates	4106984.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H98 F18 Fe6 N24 O37 S6
Calculated formula	C96 H96 F18 Fe6 N24 O37 S6
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	13.3105 ± 0.0006 Å
b	14.7822 ± 0.0006 Å
c	16.8328 ± 0.0012 Å
α	104.135 ± 0.007°
β	92.301 ± 0.006°
γ	102.284 ± 0.007°
Cell volume	3123.3 ± 0.3 Å³
Cell temperature	95 ± 2 K
Ambient diffraction temperature	95 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1635
Residual factor for significantly intense reflections	0.107
Weighted residual factors for significantly intense reflections	0.2475
Weighted residual factors for all reflections included in the refinement	0.2819
Goodness-of-fit parameter for all reflections included in the refinement	1.134
Diffraction radiation wavelength	1.54187 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.	4106984.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106984.cif
54514	2012-04-27	cif/ Adding structures of 4106984 via cif-deposit CGI script.	4106984.cif