Crystallography Open Database

Information card for entry 4306985

Preview

Coordinates	4306985.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[K(18-crown-6)][Fe(TMP)(CN)2]
Formula	C230.4 H270.6 Fe3 K3 N18 O24
Calculated formula	C230.4 H266.8 Fe3 K3 N18 O24
Title of publication	New Insights on the Electronic and Molecular Structure of Cyanide-Ligated Iron(III) Porphyrinates
Authors of publication	Jianfeng Li; Bruce C. Noll; Charles E. Schulz; W. Robert Scheidt
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	2286 - 2298
a	23.0103 ± 0.0009 Å
b	20.1843 ± 0.0008 Å
c	46.1854 ± 0.0018 Å
α	90°
β	98.535 ± 0.002°
γ	90°
Cell volume	21213.1 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0992
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.1979
Weighted residual factors for all reflections included in the refinement	0.21
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4306985.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306985.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306985.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4306985.cif