Crystallography Open Database

Information card for entry 4314614

Preview

Coordinates	4314614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 Fe N6 S2
Calculated formula	C21 H20 Fe N6 S2
SMILES	[Fe]123([n]4ccccc4C[N]3(Cc3[n]1cccc3)CCc1[n]2cccc1)(N=C=S)N=C=S
Title of publication	Pressure Effects on a Spin-Crossover Monomeric Compound [Fe(pmea)(SCN)2] (pmea = bis[(2-pyridyl)methyl]-2-(2-pyridyl)ethylamine)
Authors of publication	Bao Li; Rong-Jia Wei; Jun Tao; Rong-Bin Huang; Lan-Sun Zheng
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	745 - 751
a	10.8278 ± 0.0017 Å
b	13.653 ± 0.002 Å
c	15.313 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2263.8 ± 0.7 Å³
Cell temperature	260 ± 2 K
Ambient diffraction temperature	260 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P c 21 n
Hall space group symbol	P -2n -2ac
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections included in the refinement	0.917
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
179224 (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 4/31/46.	4314614.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314614.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314614.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' ) &	4314614.cif
7757	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314614 via cif-deposit CGI script.	4314614.cif