Crystallography Open Database

Information card for entry 4319108

4319107 << 4319108 >> 4319109

Preview

Coordinates	4319108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H16 Cl12 Cr Fe O6
Calculated formula	C34 H16 Cl12 Cr Fe O6
SMILES	[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81.[Cr]123(Oc4c(Cl)c(Cl)c(Cl)c(Cl)c4O1)(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O3.c1ccccc1
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	10.9346 ± 0.0003 Å
b	13.939 ± 0.002 Å
c	14.3387 ± 0.0008 Å
α	82.036 ± 0.003°
β	75.47 ± 0.002°
γ	67.498 ± 0.001°
Cell volume	1952.3 ± 0.3 Å³
Cell temperature	296.2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for all reflections included in the refinement	0.0521
Goodness-of-fit parameter for all reflections included in the refinement	2.491
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.	4319108.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319108.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319108.cif
15840	2011-03-18	../uploads/cif-deposit/cod/cif Adding structures of 4319108 via cif-deposit CGI script.	4319108.cif