Crystallography Open Database

Information card for entry 4106799

Preview

Coordinates	4106799.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C138 H120 N16 O16 Ru4
Calculated formula	C134.43 H120 N16 O16 Ru4
Title of publication	Modulation of Electronic Couplings within Ru2-Polyyne Frameworks
Authors of publication	Bin Xi; Isiah P.-C. Liu; Guo-Lin Xu; Mohommad M. R. Choudhuri; Maria C. DeRosa; Robert J. Crutchley; Tong Ren
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	15094 - 15104
a	13.6619 ± 0.0009 Å
b	13.8526 ± 0.001 Å
c	18.2493 ± 0.0012 Å
α	67.742 ± 0.001°
β	82.738 ± 0.001°
γ	81.48 ± 0.002°
Cell volume	3151.8 ± 0.4 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1119
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1487
Weighted residual factors for all reflections included in the refinement	0.1684
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
178813 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/67.	4106799.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106799.cif
53610	2012-04-20	cif/ Adding structures of 4106799 via cif-deposit CGI script.	4106799.cif