Crystallography Open Database

Information card for entry 7005878

Preview

Coordinates	7005878.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C309 H478 O90 S12 Sn20
Calculated formula	C309 H478 O90 S12 Sn20
SMILES	[Sn]12345[OH][Sn]678([O]91[Sn]([OH][Sn]9([OH]8)([OH][Sn]1([O]5[Sn]589([O]%10[Sn]([OH]2)([OH][Sn]2%10([OH]3)([OH][Sn](OS(=O)(=O)c3ccc(cc3)C)([OH]5)([OH]2)c2c(cc(cc2C(C)C)C(C)C)C(C)C)c2c(cc(cc2C(C)C)C(C)C)C(C)C)([OH]8)c2c(cc(cc2C(C)C)C(C)C)C(C)C)[O]1[Sn]([OH]9)(OS(=O)(=O)c1ccc(cc1)C)([OH2])(O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)([OH]6)(O)[OH2])(O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)([OH]4)([OH2])([OH]7)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.O1CCCC1.O.c1(ccccc1)C
Title of publication	Sn(3) and Sn(10) sulfonate-oxide-hydroxide clusters with two different sulfonate binding modes.
Authors of publication	Prabusankar, Ganesan; Jousseaume, Bernard; Toupance, Thierry; Allouchi, Hassan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	29
Pages of publication	3121 - 3123
a	20.5174 ± 0.0007 Å
b	30.0769 ± 0.0008 Å
c	31.1822 ± 0.001 Å
α	88.974 ± 0.002°
β	84.962 ± 0.001°
γ	85.924 ± 0.002°
Cell volume	19118.4 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1662
Residual factor for significantly intense reflections	0.0808
Weighted residual factors for significantly intense reflections	0.1876
Weighted residual factors for all reflections included in the refinement	0.23
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	7005878.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005878.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005878.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.	7005878.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005878.cif