Crystallography Open Database

Information card for entry 4106800

Preview

Coordinates	4106800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C116 H108 N20 O6 Ru4
Calculated formula	C112.88 H72 N20 O5.22 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	16.2323 ± 0.0016 Å
b	35.319 ± 0.004 Å
c	19.3815 ± 0.0019 Å
α	90°
β	95.983 ± 0.002°
γ	90°
Cell volume	11051 ± 2 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1024
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1453
Weighted residual factors for all reflections included in the refinement	0.172
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
178814 (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 4/10/68.	4106800.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106800.cif
53611	2012-04-20	cif/ Adding structures of 4106800 via cif-deposit CGI script.	4106800.cif