Crystallography Open Database

Information card for entry 4312731

Preview

Coordinates	4312731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H24 Cd2 Cl2 N10
Calculated formula	C32 H24 Cd2 Cl2 N10
SMILES	[Cd]123(Cl)[N]4([Cd]56(Cl)(N(c7ccccc7[N]5=Nc5[n]6cccc5)c5[n]1cccc5)[n]1c4cccc1)c1c([N]3=Nc3[n]2cccc3)cccc1
Title of publication	Blue Dimetallic Complexes of Two Heavy Metal Ions CdII and HgII with an Extended Nitrogen Donor Ligand. Preparation, Spectral Characterization, and Crystallographic Studies
Authors of publication	Srijit Das; Chen-Hsiung Hung; Sreebrata Goswami
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	8592 - 8597
a	11.6626 ± 0.0007 Å
b	14.5023 ± 0.0008 Å
c	19.3361 ± 0.0011 Å
α	90°
β	93.091 ± 0.001°
γ	90°
Cell volume	3265.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0292
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0595
Weighted residual factors for all reflections included in the refinement	0.0616
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
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.	4312731.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312731.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312731.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' ) &	4312731.cif
5745	2011-01-06	../uploads/cif-deposit/cod/cif Adding structures of 4312731 via cif-deposit CGI script.	4312731.cif