Crystallography Open Database

Information card for entry 4339870

Preview

Coordinates	4339870.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H70 Ag2 Cl4 Co2 F6 N2 O26 P6 Ru2 S2
Calculated formula	C36 H70 Ag2 Cl4 Co2 F6 N2 O26 P6 Ru2 S2
SMILES	[Ag]12([Cl]([Ag]3([Cl]1[Ru]14([Cl]3)(O[P]([Co]3567([P](OCC)(OCC)O1)([P](OCC)(OCC)O4)[cH]1[cH]3[cH]5[cH]6[cH]71)(OCC)OCC)N=O)OS(=O)(=O)C(F)(F)F)[Ru]13([Cl]2)(O[P]([Co]2456([P](OCC)(OCC)O1)([P](OCC)(OCC)O3)[cH]1[cH]2[cH]4[cH]5[cH]61)(OCC)OCC)N=O)OS(=O)(=O)C(F)(F)F
Title of publication	Electrophilic ruthenium(VI) nitrido complex containing Kläui's oxygen tripodal ligand.
Authors of publication	Yi, Xiao-Yi; Lam, Tony C. H.; Sau, Yiu-Keung; Zhang, Qian-Feng; Williams, Ian D.; Leung, Wa-Hung
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	17
Pages of publication	7193 - 7198
a	9.5821 ± 0.0006 Å
b	36.808 ± 0.002 Å
c	19.0222 ± 0.0011 Å
α	90°
β	91.143 ± 0.001°
γ	90°
Cell volume	6707.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	11
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0948
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0604
Weighted residual factors for all reflections included in the refinement	0.0676
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
179501 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/98.	4339870.cif
117593	2014-06-15	cif/ Adding structures of 4339870 via cif-deposit CGI script.	4339870.cif