Crystallography Open Database

Information card for entry 4318215

Preview

Coordinates	4318215.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H22 Cr N6 S12
Calculated formula	C32 H22 Cr N6 S12
SMILES	c1c2ccccc2cc[n]1[Cr](N=C=S)(N=C=S)(N=C=S)(N=C=S)[n]1cc2ccccc2cc1.S1C2=C(SC(S2)=C2SCCS2)SC1=C1SCCS1
Title of publication	Bulk Weak Ferromagnet in Ferrimagnetic Chains of Organic-Inorganic Hybrid Materials Based on BDH-TTP and Paramagnetic Thiocyanato Complex Anions: (BDH-TTP)[M(isoq)2(NCS)4], M = CrIII, FeIII
Authors of publication	Fatima Setifi; Stéphane Golhen; Lahcène Ouahab; Akira Miyazaki; Kazuki Okabe; Toshiaki Enoki; Takashi Toita; Jun-ichi Yamada
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	3786 - 3790
a	16.1363 ± 0.0009 Å
b	19.0874 ± 0.0012 Å
c	12.5075 ± 0.0006 Å
α	90°
β	95.7 ± 0.04°
γ	90°
Cell volume	3833.3 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0948
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1185
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	4318215.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318215.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318215.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' ) &	4318215.cif
14517	2011-03-11	../uploads/cif-deposit/cod/cif Adding structures of 4318215 via cif-deposit CGI script.	4318215.cif