Crystallography Open Database

Information card for entry 4314746

Preview

Coordinates	4314746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H52 F14 Fe N4 O4 Sb
Calculated formula	C60 H52 F14 Fe N4 O4 Sb
SMILES	c12=C(c3ccc4C(=c5ccc6[n]5[Fe]5([n]2c(cc1)C(=c1ccc(=C6c2c(F)cccc2F)n51)c1c(F)cccc1F)(n34)([O]1CCCC1)[O]1CCCC1)c1c(F)cccc1F)c1c(F)cccc1F.F[Sb](F)(F)(F)(F)[F-].C1OCCC1.C1CCCO1
Title of publication	Reductive Coupling of Nitrogen Monoxide (.NO) Facilitated by Heme/Copper Complexes
Authors of publication	Jun Wang; Mark P. Schopfer; Simona C. Puiu; Amy A. N. Sarjeant; Kenneth D. Karlin
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1404 - 1419
a	10.0838 ± 0.0002 Å
b	28.9427 ± 0.0006 Å
c	11.7757 ± 0.0003 Å
α	90°
β	102.782 ± 0.002°
γ	90°
Cell volume	3351.6 ± 0.13 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	7
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0828
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1736
Weighted residual factors for all reflections included in the refinement	0.1785
Goodness-of-fit parameter for all reflections included in the refinement	1.164
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179227 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/47.	4314746.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314746.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314746.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4314746.cif
7889	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314746 via cif-deposit CGI script.	4314746.cif