Crystallography Open Database

Information card for entry 7007677

Preview

Coordinates	7007677.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H86 Ca O8 S4
Calculated formula	C40 H86 Ca O8 S4
SMILES	[Ca]([O]=S(C)C)([O]=S(C)C)([O]=S(O1)(=O)CCCCCCCCCCCCCCCCCC)OS(=O)(CCCCCCCCCCCCCCCCCC)=[O][Ca]1([O]=S(C)C)([O]=S(C)C)(OS(=O)(=O)CCCCCCCCCCCCCCCCCC)OS(=O)(CCCCCCCCCCCCCCCCCC)=O
Title of publication	Crystal structure analysis of [Ca(O3SC18H37)2(DMSO)2], a lamellar coordination polymer and its relevance for model studies in biomineralization.
Authors of publication	Volkmer, Dirk; Mayr, Norbert; Fricke, Marc
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	41
Pages of publication	4889 - 4895
a	5.4085 ± 0.0004 Å
b	8.135 ± 0.0007 Å
c	54.718 ± 0.004 Å
α	90°
β	92.49 ± 0.001°
γ	90°
Cell volume	2405.2 ± 0.3 Å³
Cell temperature	168 ± 2 K
Ambient diffraction temperature	168 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1066
Residual factor for significantly intense reflections	0.0997
Weighted residual factors for significantly intense reflections	0.2274
Weighted residual factors for all reflections included in the refinement	0.2298
Goodness-of-fit parameter for all reflections included in the refinement	1.309
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
179780 (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 7/00/76.	7007677.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007677.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007677.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.	7007677.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007677.cif