Crystallography Open Database

Information card for entry 7010314

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Coordinates	7010314.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H38 Cl2 Fe N8
Calculated formula	C62 H38 Cl2 Fe N8
Title of publication	Structure, optical and magnetic behaviour of meso-tetraphenylporphyrinatoiron(III) tetracyanoethenide, [FeIII(TPP)]+[TCNE]˙− †
Authors of publication	Mikami, Shinji; Sugiura, Ken-ichi; Maruta, Tatsuo; Maeda, Yonezo; Ohba, Masaaki; Usuki, Naoki; Ōkawa, Hisashi; Akutagawa, Tomoyuki; Nisihara, Sadafumi; Nakamura, Takayoshi; Iwasaki, Kentaro; Miyazaki, Nobuyuki; Hino, Shojun; Asato, Eiji; Miller, Joel S.; Sakata, Yoshiteru
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2001
Journal issue	4
Pages of publication	448
a	10.937 ± 0.004 Å
b	13.32 ± 0.004 Å
c	9.628 ± 0.003 Å
α	97.17 ± 0.03°
β	114.87 ± 0.02°
γ	99.74 ± 0.03°
Cell volume	1223.7 ± 0.8 Å³
Cell temperature	225.7 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	0.0593
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.852
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7010314.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010314.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010314.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010314.cif