Crystallography Open Database

Information card for entry 4310166

Preview

Coordinates	4310166.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H66 B2 Fe N8 O
Calculated formula	C70 H64 B2 Fe N8 O
SMILES	[Fe]1234([n]5c[nH]cc5C=[N]1CCc1[n]2cccc1)[n]1c[nH]cc1C=[N]3CCc1[n]4cccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O
Title of publication	NH/π Interaction in a Spin-Crossover Complex [FeII(HLMe)2](BPh4)2.2CH3CN (BPh4-= Tetraphenylborate; HLMe= 2-Methylimidazol-4-yl-methylideneamino-2-ethylpyridine)
Authors of publication	Shinobu Arata; Haruna Torigoe; Tomotaka Iihoshi; Naohide Matsumoto; Françoise Dahan; Jean-Pierre Tuchagues
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	9288 - 9292
a	19.7613 ± 0.0018 Å
b	13.747 ± 0.001 Å
c	22.652 ± 0.002 Å
α	90°
β	98.622 ± 0.01°
γ	90°
Cell volume	6084.1 ± 0.9 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0542
Weighted residual factors for all reflections included in the refinement	0.0584
Goodness-of-fit parameter for all reflections included in the refinement	0.814
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
179140 (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 4/31/01.	4310166.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310166.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310166.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.	4310166.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).	4310166.cif