Crystallography Open Database

Information card for entry 4311209

Preview

Coordinates	4311209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H47 Cl5 N2 O2 Sn
Calculated formula	C33 H47 Cl5 N2 O2 Sn
SMILES	[Sn]123Oc4c(cc(cc4C=[N]2CC[N]3=Cc2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.[Cl-].[Cl-].ClC(Cl)Cl
Title of publication	(Salen)Tin Complexes: Syntheses, Characterization, Crystal Structures, and Catalytic Activity in the Formation of Propylene Carbonate from CO2 and Propylene Oxide
Authors of publication	Huanwang Jing; Smita K. Edulji; Julianne M. Gibbs; Charlotte L. Stern; Hongying Zhou; Sonbinh T. Nguyen
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	4315 - 4327
a	9.9933 ± 0.0007 Å
b	12.6633 ± 0.0009 Å
c	29.922 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3786.6 ± 0.5 Å³
Cell temperature	153.2 K
Ambient diffraction temperature	153.2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.039
Weighted residual factors for all reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0604
Goodness-of-fit parameter for all reflections	12.262
Goodness-of-fit parameter for all reflections included in the refinement	2.8
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4311209.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	4311209.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311209.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311209.cif
2704	2010-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4311209 via cif-deposit CGI script.	4311209.cif