Crystallography Open Database

Information card for entry 4319110

4319109 << 4319110 >> 4319111

Preview

Coordinates	4319110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H10 Cl24 Cr2 Fe O12
Calculated formula	C46 H10 Cl24 Cr2 Fe O12
SMILES	c12c(c(c(c(c2O[Cr]23(Oc4c(Cl)c(c(c(c4O2)Cl)Cl)Cl)(O1)Oc1c(c(c(c(c1O3)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.[cH]12[cH]3[Fe]4567892([cH]1[cH]4[cH]37)[cH]1[cH]9[cH]8[cH]6[cH]51.c12c(c(c(c(c1O[Cr]13(O2)(Oc2c(c(c(c(c2O1)Cl)Cl)Cl)Cl)Oc1c(c(c(c(c1O3)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl
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	23.904 ± 0.002 Å
b	17.807 ± 0.003 Å
c	16.6538 ± 0.0004 Å
α	90°
β	123.285 ± 0.0005°
γ	90°
Cell volume	5925.9 ± 1.1 Å³
Cell temperature	296.2 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 significantly intense reflections	0.0416
Weighted residual factors for all reflections included in the refinement	0.0455
Goodness-of-fit parameter for all reflections included in the refinement	1.615
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.	4319110.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319110.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319110.cif
15842	2011-03-18	../uploads/cif-deposit/cod/cif Adding structures of 4319110 via cif-deposit CGI script.	4319110.cif