Crystallography Open Database

Information card for entry 4310253

Preview

Coordinates	4310253.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H44 Fe2 Mn N16 O5
Calculated formula	C57 H38 Fe2 Mn N16 O5
SMILES	[Fe]12([n]3c(C(=O)N1c1cccc4ccc[n]2c14)cccc3)(C#[N][Mn]12([N]#C[Fe]34([n]5c(C(=O)N3c3cccc6ccc[n]4c36)cccc5)(C#N)C#N)([n]3ccccc3c3[n]1cccc3)[n]1c(c3[n]2cccc3)cccc1)(C#N)C#N.O.OC.O
Title of publication	mer-[Fe(pcq)(CN)3]-: A Novel Cyanide-Containing Building Block and Its Application to Assembling Cyanide-Bridged Trinuclear FeIII2MnII Complexes [pcq-= 8-(Pyridine-2-carboxamido)quinoline Anion]
Authors of publication	Zhong-Hai Ni; Hui-Zhong Kou; Li-Fang Zhang; Wei-Wei Ni; Yun-Bo Jiang; Ai-Li Cui; Joan Ribas; Osamu Sato
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	9631 - 9633
a	17.477 ± 0.003 Å
b	16.156 ± 0.003 Å
c	18.996 ± 0.004 Å
α	90 ± 0.001°
β	101.699 ± 0.001°
γ	90 ± 0.001°
Cell volume	5252.3 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0803
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.1775
Weighted residual factors for all reflections included in the refinement	0.1877
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179141 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/02.	4310253.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310253.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310253.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4310253.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4310253.cif