Crystallography Open Database

Information card for entry 7212700

Preview

Coordinates	7212700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H168 Cu6 I6 N12
Calculated formula	C90 H168 Cu6 I6 N12
SMILES	[I]12[Cu]3([I]4[Cu]51([I][Cu]45[n]1ccn(c1)CCCCCCCCCCCC)[n]1cn(cc1)CCCCCCCCCCCC)([n]1cn(cc1)CCCCCCCCCCCC)[I]1[Cu]23([I]2[Cu]41([I][Cu]24[n]1cn(cc1)CCCCCCCCCCCC)[n]1cn(cc1)CCCCCCCCCCCC)[n]1cn(cc1)CCCCCCCCCCCC
Title of publication	Cu(i)/(ii) based catalytic ionic liquids, their metallo-laminate solid state structures and catalytic activities in oxidative methanol carbonylation
Authors of publication	Stricker, Marion; Linder, Thomas; Oelkers, Benjamin; Sundermeyer, Jörg
Journal of publication	Green Chemistry
Year of publication	2010
Journal volume	12
Journal issue	9
Pages of publication	1589
a	9.7553 ± 0.0012 Å
b	13.5795 ± 0.0017 Å
c	20.6572 ± 0.003 Å
α	106.873 ± 0.016°
β	94.154 ± 0.016°
γ	95.814 ± 0.015°
Cell volume	2590.3 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0437
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	0.88
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180458 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/27.	7212700.cif
93239	2014-01-12	cif/ Adding structures of 7212698, 7212699, 7212700, 7212701, 7212702 via cif-deposit CGI script.	7212700.cif