Crystallography Open Database

Information card for entry 4068938

Preview

Coordinates	4068938.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H54 K2 N6 O22 Sn4
Calculated formula	C27 H38 K2 N6 O22 Sn4
SMILES	c12cc3C(O[Sn]4(n3[n]1[Sn]1(C)([n]3c(C(=O)O4)cc4C(=O)O[Sn]5(n6c(cc7C(=O)O[Sn]([OH]1)(C)([n]67)(n34)C)C(O5)=O)(C)C)(OC2=O)C)(C)C)=O.[K+].O.O.O.O.OCC.O.[K+].O.C(C)O.O
Title of publication	Reactions of 3,5-Pyrazoledicarboxylic Acid with Organotin Chlorides and Oxides. Coordination Polymers Containing Organotin Macrocycles
Authors of publication	Chandrasekhar, Vadapalli; Thirumoorthi, Ramalingam
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	7
Pages of publication	2096
a	12.277 ± 0.003 Å
b	22.523 ± 0.005 Å
c	17.092 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4726.2 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
178579 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/89.	4068938.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068938.cif
40053	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068937, 4068938, 4068939, 4068940, 4068941, 4068942 via cif-deposit CGI script.	4068938.cif