Crystallography Open Database

Information card for entry 4509923

Preview

Coordinates	4509923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H50 Fe2 N19 O3.5 S4
Calculated formula	C48 H46 Fe2 N19 O3.5 S4
Title of publication	Syntheses, Structural Variation, and Characterization of a Series of Crystalline Coordination Compounds with 4-Benzene-1,2,4-triazole: Polymorph, Incomplete Spin Transition, and Single Crystal-to-Single Crystal Transformation
Authors of publication	Wu, Xiang Xia; Wang, You You; Yang, Pan; Xu, Yao Yao; Huo, Jian Zhong; Ding, Bin; Wang, Ying; Wang, XiuGuang
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	2
Pages of publication	477
a	11.8088 ± 0.0016 Å
b	12.4112 ± 0.0018 Å
c	19.618 ± 0.003 Å
α	106.581 ± 0.002°
β	100.09 ± 0.002°
γ	95.371 ± 0.002°
Cell volume	2681.5 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2682
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.1739
Weighted residual factors for all reflections included in the refinement	0.2229
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4509923.cif
104130	2014-03-10	cif/ Adding structures of 4509917, 4509918, 4509919, 4509920, 4509921, 4509922, 4509923, 4509924 via cif-deposit CGI script.	4509923.cif