Crystallography Open Database

Information card for entry 4113377

Preview

Coordinates	4113377.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H12 Cl4 Fe O10 S8
Calculated formula	C24 H12 Cl4 Fe O10 S8
SMILES	C1(SC=CS1)=C1SC=CS1.[OH2][Fe]12(OC3C(=C(C(=O)C(=O)C=3Cl)Cl)O1)(OC1C(=C(C(=O)C(=O)C=1Cl)Cl)O2)[OH2].C1(SC=CS1)=C1SC=CS1
Title of publication	Design of Novel Inorganic-Organic Hybrid Materials Based on Iron-Chloranilate Mononuclear Complexes: Characteristics of Hydrogen-Bond-Supported Layers toward the Intercalation of Guests
Authors of publication	Kunimitsu Nagayoshi; Md. Khayrul Kabir; Hiroshi Tobita; Kenji Honda; Mitsuhiro Kawahara; Motomi Katada; Keiichi Adachi; Hiroyuki Nishikawa; Isao Ikemoto; Hitoshi Kumagai; Yuko Hosokoshi; Katsuya Inoue; Susumu Kitagawa; Satoshi Kawata
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	221 - 232
a	7.184 ± 0.005 Å
b	17.077 ± 0.006 Å
c	13.744 ± 0.004 Å
α	90°
β	100.56 ± 0.04°
γ	90°
Cell volume	1657.6 ± 1.4 Å³
Cell temperature	296.2 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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.	4113377.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113377.cif
66607	2012-09-12	cif/ Adding structures of 4113377 via cif-deposit CGI script.	4113377.cif