Crystallography Open Database

Information card for entry 4502214

Preview

Coordinates	4502214.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H54 Cl Cu3 N12 O8 S3 W
Calculated formula	C33 H54 Cl Cu3 N12 O8 S3 W
SMILES	Cc1cc(C)n2[n]1[Cu]13([W]4567(=O)[S]1[Cu]16([n]6c(C)cc(C)n6Cn6c(C)cc([n]16)C)[S]4[Cu]17([n]4c(C)cc(C)n4Cn4c(C)cc([n]14)C)[S]35)[n]1n(C2)c(C)cc1C.[O-]Cl(=O)(=O)=O.O.O.O
Title of publication	How Does a Non-C3-Symmetry Guest Molecule Fit into aC3-Symmetry Host Cavity?
Authors of publication	Zhang, Wen-Hua; Liu, Dong; Li, Hong-Xi; Ren, Zhi-Gang; Zhang, Yong; Lang, Jian-Ping
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	1
Pages of publication	3
a	12.8409 ± 0.0018 Å
b	12.8409 ± 0.0018 Å
c	17.225 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	2459.7 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	8
Space group number	159
Hermann-Mauguin space group symbol	P 3 1 c
Hall space group symbol	P 3 -2c
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
179553 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/22.	4502214.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502214.cif
36290	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502209, 4502210, 4502211, 4502212, 4502213, 4502214 via cif-deposit CGI script.	4502214.cif