Crystallography Open Database

Information card for entry 4101778

Preview

Coordinates	4101778.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C293 H221 Cl93 F36 N24 O12 P6 Ru6 Se24
Calculated formula	C293 H221 Cl93 F36 N24 O12 P6 Ru6 Se24
Title of publication	Activation of Molecular Oxygen by a Dioxygenase Pathway by a Ruthenium Bis-bipyridine Compound with a Proximal Selenium Site
Authors of publication	Alexander Laskavy; Linda J. W. Shimon; Leonid Konstantinovski; Mark A. Iron; Ronny Neumann
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	517 - 523
a	21.8438 ± 0.0004 Å
b	21.8438 ± 0.0004 Å
c	21.8438 ± 0.0004 Å
α	99.34°
β	99.34°
γ	99.34°
Cell volume	9956 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	148
Hermann-Mauguin space group symbol	R -3 :R
Hall space group symbol	-P 3*
Residual factor for all reflections	0.1121
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1525
Weighted residual factors for all reflections included in the refinement	0.1984
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4101778.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4101778.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101778.cif
24596	2011-09-06	../uploads/cif-deposit/cod/cif Adding structures of 4101778 via cif-deposit CGI script.	4101778.cif