Crystallography Open Database

Information card for entry 4509922

Preview

Coordinates	4509922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H47 Fe2 N19 O2 S4
Calculated formula	C48 H47 Fe2 N19 O2 S4
SMILES	[Fe]12([n]3ncn(c3)c3ccccc3)([n]3[n]([Fe]([n]4ncn(c4)c4ccccc4)([n]4n1cn(c4)c1ccccc1)([n]1[n]2cn(c1)c1ccccc1)(N=C=S)N=C=S)cn(c3)c1ccccc1)(N=C=S)N=C=S.OCC.OCC
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	16.6608 ± 0.0003 Å
b	17.6843 ± 0.0003 Å
c	17.8456 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5257.93 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1264
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178089 (current)	2016-03-10	cif/4 Fixing Z values and formulae	4509922.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4509922.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4509922.cif
104130	2014-03-10	cif/ Adding structures of 4509917, 4509918, 4509919, 4509920, 4509921, 4509922, 4509923, 4509924 via cif-deposit CGI script.	4509922.cif