Crystallography Open Database

Information card for entry 4113378

Preview

Coordinates	4113378.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H34 Cl4 Fe2 O10
Calculated formula	C32 H34 Cl4 Fe2 O10
SMILES	C12C(=C(C(=O)C(=O)C=1Cl)Cl)O[Fe]1(O2)(OC2C(=C(C(=O)C(=O)C=2Cl)Cl)O1)([OH2])[OH2].[Fe]12345678([c]9([c]7([c]5([c]3([c]19C)C)C)C)C)[c]1([c]8([c]6([c]4([c]21C)C)C)C)C
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	9.32 ± 0.001 Å
b	13.228 ± 0.002 Å
c	7.333 ± 0.002 Å
α	97.08 ± 0.02°
β	112.9 ± 0.01°
γ	86.5 ± 0.01°
Cell volume	826.4 ± 0.3 Å³
Cell temperature	296.2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	4113378.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113378.cif
66608	2012-09-12	cif/ Adding structures of 4113378 via cif-deposit CGI script.	4113378.cif