Crystallography Open Database

Information card for entry 4307006

Preview

Coordinates	4307006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H44 Cl2 N8 O12 Ru S
Calculated formula	C44 H38 Cl2 N8 O12 Ru S
SMILES	N#CC.[O-]Cl(=O)(=O)=O.S1CCOCCOc2c3c4c5c(ccc[n]5[Ru]56([n]4ccc3)([n]3ccccc3c3[n]5cccc3)[n]3ccccc3c3[n]6cccc3)c2OCCOCC1.N#CC.[O-]Cl(=O)(=O)=O
Title of publication	Synthesis, Structure, Photophysics, Electrochemistry, and Ion-Binding Studies of Ruthenium(II) 1,10-Phenanthroline Complexes Containing Thia-, Selena-, and Aza-Crown Pendants
Authors of publication	Mei-Jin Li; Ben Wai-Kin Chu; Nianyong Zhu; Vivian Wing-Wah Yam
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	720 - 733
a	11.9425 ± 0.0017 Å
b	11.9425 ± 0.0017 Å
c	33.669 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	4802 ± 1.4 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 2 K
Number of distinct elements	7
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.1227
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.2003
Weighted residual factors for all reflections included in the refinement	0.2192
Goodness-of-fit parameter for all reflections included in the refinement	0.906
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
179108 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/70.	4307006.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307006.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307006.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307006.cif