Crystallography Open Database

Information card for entry 4341889

Preview

Coordinates	4341889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C128 H92 B2 Br2 F48 Fe2 N10 O3
Calculated formula	C122 H70 B2 Br2 F48 Fe2 N10 O3
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	12.3771 ± 0.0007 Å
b	16.8442 ± 0.001 Å
c	17.5919 ± 0.001 Å
α	85.473 ± 0.002°
β	76.051 ± 0.002°
γ	78.445 ± 0.002°
Cell volume	3485.5 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1687
Weighted residual factors for all reflections included in the refinement	0.1735
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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.	4341889.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.	4341889.cif
128609	2014-12-13	cif/ Adding structures of 4341887, 4341888, 4341889, 4341890, 4341891, 4341892, 4341893, 4341894 via cif-deposit CGI script.	4341889.cif