Crystallography Open Database

Information card for entry 7113441

Preview

Coordinates	7113441.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30.5 H22 Fe N6 O0.5 S6
Calculated formula	C30.5 H20 Fe N6 O0.5 S6
Title of publication	An abrupt spin transition based on short S⋯S contacts in a novel Fe(II) complex whose ligand contains a 1,3-dithiole ring
Authors of publication	Takahashi, Kazuyuki; Kawakami, Tomoko; Gu, Zhong-ze; Einaga, Yasuaki; Fujishima, Akira; Sato, Osamu
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	18
Pages of publication	2374 - 2375
a	10.7461 ± 0.0007 Å
b	19.931 ± 0.002 Å
c	15.203 ± 0.001 Å
α	90°
β	104.661 ± 0.003°
γ	90°
Cell volume	3150.2 ± 0.4 Å³
Cell temperature	160.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Duplicate of	7104809
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209693 (current)	2018-08-14	cif/7/ Updating bibliography in entries 7104809-7104810, 7113441-7113442. Marking entries 7113441-7113442 as duplicates of entries 7104809-7104810.	7113441.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113441.cif
115065	2014-06-02	cif/ Adding structures of 7113441, 7113442 via cif-deposit CGI script.	7113441.cif