Crystallography Open Database

Information card for entry 4512067

4512066 << 4512067 >> 4512068

Preview

Coordinates	4512067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H29 Fe N6 O2.5 S2
Calculated formula	C34 H24 Fe N6 S2
Title of publication	Solvent-Mediated Isomerization of FeIIComplexes from a 3D 65·8 Framework to a 2D 44Rhombus-Grid Network
Authors of publication	Wu, Xue-Ru; Yang, Xü; Wei, Rong-Jia; Li, Jia; Zheng, Lan-Sun; Tao, Jun
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	10
Pages of publication	4891
a	11.4071 ± 0.0007 Å
b	15.8882 ± 0.0012 Å
c	13.1892 ± 0.0007 Å
α	90°
β	99.639 ± 0.006°
γ	90°
Cell volume	2356.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0909
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.2051
Weighted residual factors for all reflections included in the refinement	0.2247
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
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.	4512067.cif
124550	2014-10-04	cif/ Adding structures of 4512066, 4512067, 4512068 via cif-deposit CGI script.	4512067.cif