Crystallography Open Database

Information card for entry 4318226

Preview

Coordinates	4318226.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H28 Cl2 Cr N6 S24
Calculated formula	C41.96 H27.92 Cl2.161 Cr N6 S24
Title of publication	New Tetrathiapentalene-Derived Charge Transfer Salts with Paramagnetic Transition Metal Complex Anion: κ-(EDDH-TTP)3[Cr(phen)(NCS)4].2CH2Cl2 and κ21-(BDH-TTP)5[Cr(phen)(NCS)4]2.2CH2Cl2
Authors of publication	Fatima Setifi; Lahcène Ouahab; Stéphane Golhen; Olivier Hernandez; Akira Miyazaki; Toshiaki Enoki; Takashi Toita; Jun-ichi Yamada; Hiroyuki Nishikawa; Andrzej Łapiński; Roman Świetlik
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	3761 - 3768
a	23.8275 ± 0.0004 Å
b	9.1015 ± 0.0002 Å
c	27.042 ± 0.00012 Å
α	90°
β	99.9297 ± 0.0008°
γ	90°
Cell volume	5776.64 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1335
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1196
Weighted residual factors for all reflections included in the refinement	0.166
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4318226.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318226.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318226.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' ) &	4318226.cif
14528	2011-03-11	../uploads/cif-deposit/cod/cif Adding structures of 4318226 via cif-deposit CGI script.	4318226.cif