Crystallography Open Database

Information card for entry 4314873

Preview

Coordinates	4314873.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H56 Cl4 Cu7 N14 O8
Calculated formula	C70 H54 Cl4 Cu7 N14 O8
SMILES	[Cu]123[O]4[Cu]5(Cl)([OH2])[n]6[nH]ccc6c6c4c(c4c7[O]8[Cu]9%10%11n%12[n]([Cu]%13(Cl)[O]%11c%11c(c%14c([O]1%10[Cu]1(Cl)[O]%109[Cu]9%158[O]8[Cu](Cl)([n]%16[nH]ccc%16c%16c8c(c8c%10c(cc(c8)C)c8[n]1[nH]cc8)cc(c%16)C)[n]1n%15c(c8c([O]39)ccc(c8)C)cc1)c(cc(c%14)C)c1n2[n]5cc1)cc(cc%11c1[n]%13[nH]cc1)C)ccc%12c7cc(c4)C)cc(c6)C
Title of publication	In Situ C-C Coupling and Formation of a Heptanuclear Copper(II) Cluster
Authors of publication	Jia-Ping Tong; Xiao-Jun Sun; Jun Tao; Rong-Bin Huang; Lan-Sun Zheng
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1289 - 1291
a	22.6656 ± 0.0008 Å
b	20.6781 ± 0.0006 Å
c	32.502 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	15233.1 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1553
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1345
Weighted residual factors for all reflections included in the refinement	0.1521
Goodness-of-fit parameter for all reflections included in the refinement	0.656
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
179228 (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 4/31/48.	4314873.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314873.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314873.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' ) &	4314873.cif
8016	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314873 via cif-deposit CGI script.	4314873.cif