Crystallography Open Database

Information card for entry 4106666

Preview

Coordinates	4106666.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H90 Cr2 O9
Calculated formula	C68 H90 Cr2 O9
Title of publication	Autocatalytic O2 Cleavage by an OCO3-Trianionic Pincer CrIII Complex: Isolation and Characterization of the Autocatalytic Intermediate [CrIV]2(μ-O) Dimer
Authors of publication	Matthew E. O'Reilly; Trevor J. Del Castillo; Joseph M. Falkowski; Vasanth Ramachandran; Mekhala Pati; Marie C. Correia; Khalil A. Abboud; Naresh S. Dalal; David E. Richardson; Adam S. Veige
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	13661 - 13673
a	24.7961 ± 0.0016 Å
b	11.9905 ± 0.0008 Å
c	21.8533 ± 0.0014 Å
α	90°
β	104.655 ± 0.001°
γ	90°
Cell volume	6286 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0849
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.1345
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
178812 (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 4/10/66.	4106666.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106666.cif
53471	2012-04-20	cif/ Adding structures of 4106666 via cif-deposit CGI script.	4106666.cif