Crystallography Open Database

Information card for entry 4343414

Preview

Coordinates	4343414.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[K(18-crown-6)][Fe(TPP)(CN)2]
Formula	C61.5 H59 Cl7 Fe K N6 O6
Calculated formula	C61.499 H57.898 Cl6.998 Fe K N6 O6
Title of publication	Bis(cyano) Iron(III) Porphyrinates: What Is the Ground State?
Authors of publication	Li, Jianfeng; Noll, Bruce C.; Schulz, Charles E.; Scheidt, W. Robert
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	13
Pages of publication	6472 - 6485
a	12.8299 ± 0.0001 Å
b	15.6896 ± 0.0002 Å
c	17.3858 ± 0.0002 Å
α	70.352 ± 0.001°
β	75.048 ± 0.001°
γ	70.71 ± 0.001°
Cell volume	3068.09 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0804
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1498
Weighted residual factors for all reflections included in the refinement	0.1664
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	4343414.cif
141340	2015-07-08	cif/ Updating files of 4343414, 4343415, 4343416, 4343417, 4343418, 4343419, 4343420 Original log message: Adding full bibliography for 4343414--4343420.cif.	4343414.cif
139516	2015-06-24	cif/ Adding structures of 4343414, 4343415, 4343416, 4343417, 4343418, 4343419, 4343420 via cif-deposit CGI script.	4343414.cif