Crystallography Open Database

Information card for entry 7203083

7203082 << 7203083 >> 7203084

Preview

Coordinates	7203083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H33 Fe2 N14 O2 S6
Calculated formula	C46 H33 Fe2 N14 O2 S6
Title of publication	The conjugate acid of bis{4′-(4-pyridyl)-2,2′:6′,2″-terpyridine}iron(ii) as a self-complementary hydrogen-bonded building block
Authors of publication	Beves, Jonathon E.; Constable, Edwin C.; Housecroft, Catherine E.; Kepert, Cameron J.; Neuburger, Markus; Price, David J.; Schaffner, Silvia
Journal of publication	CrystEngComm
Year of publication	2007
Journal volume	9
Journal issue	11
Pages of publication	1073
a	13.1562 ± 0.0001 Å
b	20.3741 ± 0.0002 Å
c	18.8557 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	5054.19 ± 0.08 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for all reflections	0.0463
Weighted residual factors for significantly intense reflections	0.0319
Weighted residual factors for all reflections included in the refinement	0.0319
Goodness-of-fit parameter for all reflections included in the refinement	1.0827
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
180361 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/30.	7203083.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203083.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203083.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.	7203083.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7203083.cif