Crystallography Open Database

Information card for entry 4331739

Preview

Coordinates	4331739.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H50 Cl2 Fe O15 S48
Calculated formula	C76 H48 Cl2 Fe O15 S48
Title of publication	New BDH-TTP/[MIII(C5O5)3]3- (M = Fe, Ga) Isostructural Molecular Metals
Authors of publication	Luca Pilia; Elisa Sessini; Flavia Artizzu; Masahiro Yamashita; Angela Serpe; Kazuya Kubo; Hiroshi Ito; Hisaaki Tanaka; Shin-ichi Kuroda; Jun-ichi Yamada; Paola Deplano; Carlos J. Gómez-García; Maria Laura Mercuri
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	423 - 430
a	44.603 ± 0.007 Å
b	10.6036 ± 0.0016 Å
c	25.964 ± 0.004 Å
α	90°
β	123.738 ± 0.003°
γ	90°
Cell volume	10212 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0839
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1287
Weighted residual factors for all reflections included in the refinement	0.1366
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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
179420 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/17.	4331739.cif
97848	2014-01-29	cif/ Adding structures of 4331739 via cif-deposit CGI script.	4331739.cif