Crystallography Open Database

Information card for entry 7006815

Preview

Coordinates	7006815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H21 B F4 N10 O2 S2 Zn
Calculated formula	C14 H20.52 B F4 N10 O2.01 S2 Zn
Title of publication	Chiral aggregation and spontaneous resolution of thiosemicarbazone metal complexes.
Authors of publication	Li, Mingxue; Sun, Qiaozhen; Bai, Yan; Duan, Chunying; Zhang, Bingguang; Meng, Qingjin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	21
Pages of publication	2572 - 2578
a	10.8203 ± 0.001 Å
b	10.8203 ± 0.001 Å
c	22.637 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2650.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.1182
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1465
Weighted residual factors for all reflections included in the refinement	0.1598
Goodness-of-fit parameter for all reflections included in the refinement	0.985
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179772 (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 7/00/68.	7006815.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7006815.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7006815.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.	7006815.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7006815.cif