Crystallography Open Database

Information card for entry 4318270

Preview

Coordinates	4318270.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(L8py2)Fe(S-C6H4-p-CH3)]BF4 (5)
Formula	C25 H31 B F4 Fe N4 S
Calculated formula	C25 H31 B F4 Fe N4 S
SMILES	[Fe]123(Sc4ccc(cc4)C)[N]4(CCC[N]1(CCC4)Cc1[n]3cccc1)Cc1[n]2cccc1.[B](F)(F)(F)[F-]
Title of publication	Synthetic Models of the Reduced Active Site of Superoxide Reductase
Authors of publication	Jason A. Halfen; Heather L. Moore; Derek C. Fox
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	3935 - 3943
a	10.936 ± 0.002 Å
b	11.091 ± 0.002 Å
c	13.142 ± 0.006 Å
α	89.93 ± 0.03°
β	111.04 ± 0.03°
γ	114 ± 0.03°
Cell volume	1339.4 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1453
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.1702
Weighted residual factors for all reflections included in the refinement	0.21
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
179262 (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 4/31/82.	4318270.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318270.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318270.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' ) &	4318270.cif
14663	2011-03-11	../uploads/cif-deposit/cod/cif Adding structures of 4318270 via cif-deposit CGI script.	4318270.cif