Crystallography Open Database

Information card for entry 7203783

7203782 << 7203783 >> 7203784

Preview

Coordinates	7203783.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 Cl12 Fe2 N3
Calculated formula	C15 H15 Cl12 Fe2 N3
SMILES	[Fe](Cl)(Cl)(Cl)[Cl-].[Fe](Cl)(Cl)(Cl)[Cl-].[Cl-].[nH+]1ccc(Cl)cc1.[nH+]1ccc(Cl)cc1.[nH+]1ccc(Cl)cc1
Title of publication	Halometallate and halide ions: nucleophiles in competition for hydrogen bond and halogen bond formation in halopyridinium salts of mixed halide‒halometallate anions
Authors of publication	Zordan, Fiorenzo; Purver, Stephen L.; Adams, Harry; Brammer, Lee
Journal of publication	CrystEngComm
Year of publication	2005
Journal volume	7
Journal issue	57
Pages of publication	350
a	14.5518 ± 0.0011 Å
b	13.7363 ± 0.001 Å
c	14.6547 ± 0.001 Å
α	90°
β	92.389 ± 0.001°
γ	90°
Cell volume	2926.8 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0426
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
180368 (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 7/20/37.	7203783.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203783.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203783.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.	7203783.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203783.cif