Crystallography Open Database

Information card for entry 7007045

Preview

Coordinates	7007045.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tetramercury tetrahydoxytris(methimazolyl)borate tetrachloride
Formula	C48 H60 B4 Cl4 Hg4 N24 O13 S12
Calculated formula	C48 H60 B4 Cl4 Hg4 N24 S12
SMILES	[BH]12n3c(n(cc3)C)=[S][Hg]34[Cl]56[Hg]7([S]=c8n([BH](n9c(n(cc9)C)=[S]4)n4c(n(cc4)C)=[S][Hg]45[S]=c5n([BH](n9c(n(C)cc9)=[S]7)n7c(n(cc7)C)=[S][Hg]6([S]=c6n([BH](n7c(n(cc7)C)=[S]3)n3c(n(cc3)C)=[S]4)ccn6C)[S]=c3n2ccn3C)ccn5C)ccn8C)[S]=c2n1ccn2C.[Cl-].[Cl-].[Cl-]
Title of publication	Coordinative flexibility in hydrotris(methimazolyl)borate divalent metal compounds.
Authors of publication	Cetin, Anil; Ziegler, Christopher J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	8
Pages of publication	1006 - 1008
a	12.923 ± 0.003 Å
b	18.019 ± 0.004 Å
c	20.599 ± 0.005 Å
α	81.587 ± 0.004°
β	76.885 ± 0.004°
γ	70.578 ± 0.004°
Cell volume	4392.6 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.145
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1438
Weighted residual factors for all reflections included in the refinement	0.1556
Goodness-of-fit parameter for all reflections included in the refinement	0.761
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7007045.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007045.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007045.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.	7007045.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007045.cif