Crystallography Open Database

Information card for entry 4512068

4512067 << 4512068 >> 4512069

Preview

Coordinates	4512068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H24 Fe N6 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	7.7312 ± 0.0004 Å
b	9.0974 ± 0.0004 Å
c	11.4447 ± 0.0006 Å
α	99.14 ± 0.004°
β	104.351 ± 0.005°
γ	104.366 ± 0.005°
Cell volume	734.33 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.1365
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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.	4512068.cif
124550	2014-10-04	cif/ Adding structures of 4512066, 4512067, 4512068 via cif-deposit CGI script.	4512068.cif