Crystallography Open Database

Information card for entry 4319196

4319195 << 4319196 >> 4319197

Preview

Coordinates	4319196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H94 B2 Cu2 N6 O4
Calculated formula	C80 H94 B2 Cu2 N6 O4
SMILES	[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C1C[N]2(CC=C)[Cu]34([N](CC[N]13CC=C)(CC2)CC=C)[O]=C1C(=[O][Cu]23([N]5(CC[N]2(CC[N]3(CC5)CC=C)CC=C)CC=C)O1)O4.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Fixing Carbon Dioxide with Copper: Crystal Structure of [LCu(μ-C2O4)CuL][Ph4B]2 (L = N,N',N''-Triallyl-1,4,7-triazacyclononane)
Authors of publication	Louis J. Farrugia; Stefan Lopinski; Paul A. Lovatt; Robert D. Peacock
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	558 - 559
a	11.3469 ± 0.001 Å
b	11.7724 ± 0.0013 Å
c	15.516 ± 0.003 Å
α	105.789 ± 0.012°
β	99.798 ± 0.011°
γ	110.295 ± 0.007°
Cell volume	1788.4 ± 0.5 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1061
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1564
Weighted residual factors for all reflections included in the refinement	0.1716
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
179271 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/91.	4319196.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319196.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319196.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4319196.cif
15928	2011-03-19	../uploads/cif-deposit/cod/cif Adding structures of 4319196 via cif-deposit CGI script.	4319196.cif