Crystallography Open Database

Information card for entry 7110455

Preview

Coordinates	7110455.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H37 Cr N O13 S32
Calculated formula	C53 H37 Cr N O13 S32
SMILES	C1(=O)O[Cr]23(OC(=O)C(=O)O2)(OC1=O)OC(=O)C(=O)O3.C1(SC2=C(S1)SCCS2)=C1SC2=C(S1)SCCS2.N#Cc1ccccc1.O.S1C(SC2=C1SCCS2)=C1SC2=C(S1)SCCS2.C1(SC2=C(S1)SCCS2)=C1SC2=C(S1)SCCS2.S1C(SC2=C1SCCS2)=C1SC2=C(S1)SCCS2
Title of publication	Polymorphism based on molecular stereoisomerism in tris(oxalato) Cr(III) salts of bedt-ttf [bis(ethylenedithio)tetrathiafulvalene]
Authors of publication	Martin, Lee; Turner, Scott S.; Day, Peter; Abdul Malik, K. M.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	6
Pages of publication	513
a	10.278 ± 0.003 Å
b	20.13 ± 0.004 Å
c	35.078 ± 0.015 Å
α	90°
β	93.04 ± 0.009°
γ	90°
Cell volume	7247 ± 4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.1126
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for all reflections	0.1149
Weighted residual factors for significantly intense reflections	0.0945
Goodness-of-fit parameter for all reflections	0.841
Goodness-of-fit parameter for significantly intense reflections	1.055
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180218 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/04.	7110455.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7110455.cif
95212	2014-01-28	cif/ Adding structures of 7110454, 7110455 via cif-deposit CGI script.	7110455.cif