Crystallography Open Database

Information card for entry 4319109

4319108 << 4319109 >> 4319110

Preview

Coordinates	4319109.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H10 Br12 Cr Fe O6 S2
Calculated formula	C29 H10 Br12 Cr Fe O6 S2
SMILES	Brc1c2O[Cr]34(Oc2c(Br)c(Br)c1Br)(Oc1c(Br)c(Br)c(Br)c(Br)c1O3)Oc1c(Br)c(Br)c(Br)c(Br)c1O4.[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]8[cH]7[cH]6[cH]51.S=C=S
Title of publication	New Molecular Assemblies of Redox Isomers, [CrIII(X4SQ)3-n (X4Cat)n]-n(X = Cl and Br; n = 0, 1, and 2), with Metallocenium Cations, [MIIICp2]+ (M = Co and Fe): X-ray Crystal Structures and Physical Properties
Authors of publication	Ho-Chol Chang; Hitoshi Miyasaka; Susumu Kitagawa
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	146 - 156
a	11.075 ± 0.001 Å
b	11.2691 ± 0.0007 Å
c	16.899 ± 0.002 Å
α	86.12 ± 0.003°
β	80.609 ± 0.001°
γ	73.578 ± 0.001°
Cell volume	1995.4 ± 0.3 Å³
Cell temperature	296.2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for all reflections included in the refinement	0.0535
Goodness-of-fit parameter for all reflections included in the refinement	1.8
Diffraction radiation wavelength	0.7107 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.	4319109.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319109.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319109.cif
15841	2011-03-18	../uploads/cif-deposit/cod/cif Adding structures of 4319109 via cif-deposit CGI script.	4319109.cif