Crystallography Open Database

Information card for entry 4512066

4512065 << 4512066 >> 4512067

Preview

Coordinates	4512066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H42 Fe N6 O3 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	22.0389 ± 0.0009 Å
b	13.5835 ± 0.0005 Å
c	15.0343 ± 0.0005 Å
α	90°
β	115.944 ± 0.004°
γ	90°
Cell volume	4047.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1162
Residual factor for significantly intense reflections	0.1072
Weighted residual factors for significantly intense reflections	0.3301
Weighted residual factors for all reflections included in the refinement	0.3382
Goodness-of-fit parameter for all reflections included in the refinement	2.675
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
179667 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/20.	4512066.cif
124550	2014-10-04	cif/ Adding structures of 4512066, 4512067, 4512068 via cif-deposit CGI script.	4512066.cif