Crystallography Open Database

Information card for entry 4321074

Preview

Coordinates	4321074.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H48 F12 Fe N6 O5 P2
Calculated formula	C46 H46 F12 Fe N6 O5 P2
SMILES	[Fe]1234([N](c5ccc(OC)cc5)=C(C)c5[n]1c(ccc5)C(=[N]2c1ccc(OC)cc1)C)[N](c1ccc(OC)cc1)=C(C)c1[n]3c(ccc1)C(=[N]4c1ccc(OC)cc1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O
Title of publication	Molecular and Electronic Structures of Bis(pyridine-2,6-diimine)metal Complexes [ML2](PF6)n (n = 0, 1, 2, 3; M = Mn, Fe, Co, Ni, Cu, Zn)
Authors of publication	Bas de Bruin; Eckhard Bill; Eberhard Bothe; Thomas Weyhermüller; Karl Wieghardt
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	2936 - 2947
a	18.455 ± 0.002 Å
b	16.4501 ± 0.0012 Å
c	17.224 ± 0.002 Å
α	90°
β	114.81 ± 0.02°
γ	90°
Cell volume	4746.4 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.065
Residual factor for significantly intense reflections	0.042
Weighted residual factors for all reflections	0.129
Weighted residual factors for significantly intense reflections	0.1166
Goodness-of-fit parameter for all reflections	1.121
Goodness-of-fit parameter for significantly intense reflections	1.249
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
179313 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/10.	4321074.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4321074.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321074.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321074.cif
18421	2011-04-29	../uploads/cif-deposit/cod/cif Adding structures of 4321074 via cif-deposit CGI script.	4321074.cif