Crystallography Open Database

Information card for entry 4341894

Preview

Coordinates	4341894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C134 H110 B2 F50 Fe2 N10 O6
Calculated formula	C118 H70 B2 F50 Fe2 N10 O2
Title of publication	Electronic Effects of Ligand Substitution on Spin Crossover in a Series of Diiminoquinonoid-Bridged Fe(II)2 Complexes.
Authors of publication	Park, Jesse G.; Jeon, Ie-Rang; Harris, T. David
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	1
Pages of publication	359 - 369
a	12.2877 ± 0.0005 Å
b	16.8312 ± 0.0007 Å
c	17.7318 ± 0.0008 Å
α	87.114 ± 0.002°
β	76.717 ± 0.001°
γ	77.569 ± 0.002°
Cell volume	3485.4 ± 0.3 Å³
Cell temperature	225 ± 2 K
Ambient diffraction temperature	224.99 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	0.0708
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1967
Weighted residual factors for all reflections included in the refinement	0.2056
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179521 (current)	2016-03-24	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/18.	4341894.cif
130621	2015-02-04	cif/ Updating files of 4341887, 4341888, 4341889, 4341890, 4341891, 4341892, 4341893, 4341894 Original log message: Adding full bibliography for 4341887--4341894.cif.	4341894.cif
128609	2014-12-13	cif/ Adding structures of 4341887, 4341888, 4341889, 4341890, 4341891, 4341892, 4341893, 4341894 via cif-deposit CGI script.	4341894.cif