Crystallography Open Database

Information card for entry 4509820

Preview

Coordinates	4509820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H60 Cl2 N6 O11 Pt2 S2
Calculated formula	C51 H60 Cl2 N6 O11 Pt2 S2
SMILES	[Pt]12([n]3c(oc4ccccc34)S[Pt]3(Sc4oc5c([n]14)cccc5)[n]1ccc(cc1c1[n]3ccc(c1)C(C)(C)C)C(C)(C)C)[n]1ccc(cc1c1[n]2ccc(c1)C(C)(C)C)C(C)(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC
Title of publication	Structural Isomerism of Luminescent Dinuclear Pt(II)-Thiolate Diimines
Authors of publication	Tzeng, Biing-Chiau; Chiu, Tse-Hao; Lin, Sun-Yi; Yang, Chieh-Min; Chang, Tsung-Yi; Huang, Cyong-Huei; Chang, A. Hsiu-Hua; Lee, Gene-Hsiang
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	12
Pages of publication	5356
a	11.6084 ± 0.0005 Å
b	14.2276 ± 0.0007 Å
c	18.0294 ± 0.0008 Å
α	68.226 ± 0.001°
β	82.602 ± 0.001°
γ	88.334 ± 0.001°
Cell volume	2741.7 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
179634 (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 4/50/98.	4509820.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4509820.cif
97512	2014-01-29	cif/ Adding structures of 4509816, 4509817, 4509818, 4509819, 4509820, 4509821 via cif-deposit CGI script.	4509820.cif