Crystallography Open Database

Information card for entry 4321140

Preview

Coordinates	4321140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 Fe N6 Na O2
Calculated formula	C20 H12 Fe N6 Na O2
SMILES	[Fe]123([n]4ccccc4C(=O)N1c1ccccc1N2C(=O)c1[n]3cccc1)(C#N)C#N.[Na+]
Title of publication	1,2-Bis(pyridine-2-carboxamido)benzenate(2-), (bpb)2-: A Noninnocent Ligand. Syntheses, Structures, and Mechanisms of Formation of [(n-Bu)4N][FeIV2(μ-N)(bpb)2(X)2] (X = CN-, N3-) and the Electronic Structures of [MIII(bpbox1)(CN)2] (M = Co, Fe)
Authors of publication	Sujit K. Dutta; Udo Beckmann; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	3355 - 3364
a	8.942 ± 0.001 Å
b	14.111 ± 0.002 Å
c	15.707 ± 0.002 Å
α	90°
β	102.53 ± 0.02°
γ	90°
Cell volume	1934.7 ± 0.5 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.032
Weighted residual factors for all reflections	0.0881
Weighted residual factors for significantly intense reflections	0.0833
Goodness-of-fit parameter for all reflections	1.059
Goodness-of-fit parameter for significantly intense reflections	1.153
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
179314 (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 4/32/11.	4321140.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.	4321140.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321140.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321140.cif
18489	2011-05-01	../uploads/cif-deposit/cod/cif Adding structures of 4321140 via cif-deposit CGI script.	4321140.cif