Crystallography Open Database

Information card for entry 4319424

4319423 << 4319424 >> 4319425

Preview

Coordinates	4319424.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H41 Co N2 O12 S32
Calculated formula	C53 H40 Co N O13 S32
Title of publication	Crystal Chemistry and Physical Properties of Superconducting and Semiconducting Charge Transfer Salts of the Type (BEDT-TTF)4[AIMIII(C2O4)3].PhCN (AI= H3O, NH4, K; MIII= Cr, Fe, Co, Al; BEDT-TTF = Bis(ethylenedithio)tetrathiafulvalene)
Authors of publication	Lee Martin; Scott S. Turner; Peter Day; Philippe Guionneau; Judith A. K. Howard; Dai E. Hibbs; Mark E. Light; Michael B. Hursthouse; Mikio Uruichi; Kyuyo Yakushi
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	1363 - 1371
a	10.34 ± 0.0001 Å
b	19.5016 ± 0.0002 Å
c	35.7684 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	7212.57 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0863
Residual factor for significantly intense reflections	0.0742
Weighted residual factors for significantly intense reflections	0.1971
Weighted residual factors for all reflections included in the refinement	0.2046
Goodness-of-fit parameter for all reflections included in the refinement	0.936
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4319424.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319424.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319424.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' ) &	4319424.cif
16156	2011-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4319424 via cif-deposit CGI script.	4319424.cif