Crystallography Open Database

Information card for entry 7005869

Preview

Coordinates	7005869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 Br Fe2 N O6 S2
Calculated formula	C15 H10 Br Fe2 N O6 S2
SMILES	[Fe]12([Fe]3([S]1CN(Cc1c(Br)cccc1)C[S]23)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Protonation, electrochemical properties and molecular structures of halogen-functionalized diiron azadithiolate complexes related to the active site of iron-only hydrogenases.
Authors of publication	Wang, Fujun; Wang, Mei; Liu, Xiaoyang; Jin, Kun; Dong, Weibing; Sun, Licheng
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	34
Pages of publication	3812 - 3819
a	13.3549 ± 0.0009 Å
b	14.8313 ± 0.001 Å
c	19.7845 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3918.7 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1522
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0607
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	0.786
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
179762 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/58.	7005869.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005869.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005869.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.	7005869.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005869.cif