Crystallography Open Database

Information card for entry 4307035

Preview

Coordinates	4307035.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H78 N4 Pd S4
Calculated formula	C42 H78 N4 Pd S4
SMILES	[Pd]12(Sc3c(S2)nccc3)Sc2ncccc2S1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Syntheses and Unusual Segregated-Alternated Hybrid Stacking Structure of Hydrogen-Bonded Charge-Transfer Complexes Composed of Bis[2,3-pyridinedithiolate]metal Complexes
Authors of publication	Sota Shibahara; Hiroshi Kitagawa; Yoshiki Ozawa; Koshiro Toriumi; Takashi Kubo; Kazuhiro Nakasuji
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	1162 - 1170
a	9.432 ± 0.001 Å
b	14.584 ± 0.002 Å
c	16.973 ± 0.003 Å
α	90°
β	95.846 ± 0.008°
γ	90°
Cell volume	2322.6 ± 0.6 Å³
Cell temperature	200.1 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 significantly intense reflections	0.027
Weighted residual factors for all reflections included in the refinement	0.024
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.7107 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.	4307035.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307035.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307035.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307035.cif