Crystallography Open Database

Information card for entry 4309982

Preview

Coordinates	4309982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H30 F6 Fe N4 O6 S2
Calculated formula	C16 H30 F6 Fe N4 O6 S2
Title of publication	High-Spin Diimine Complexes of Iron(II) Reject Binding of Carbon Monoxide: Theoretical Analysis of Thermodynamic Factors Inhibiting or Favoring Spin-Crossover
Authors of publication	Ned J. Hardman; Xinggao Fang; Brian L. Scott; Robert J. Wright; Richard L. Martin; Gregory J. Kubas
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	8306 - 8316
a	10.957 ± 0.007 Å
b	16.085 ± 0.008 Å
c	14.554 ± 0.009 Å
α	90°
β	92.345 ± 0.007°
γ	90°
Cell volume	2563 ± 3 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0807
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.2256
Weighted residual factors for all reflections included in the refinement	0.2343
Goodness-of-fit parameter for all reflections included in the refinement	1.408
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
179137 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/99.	4309982.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309982.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309982.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309982.cif