Crystallography Open Database

Information card for entry 4324581

Preview

Coordinates	4324581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H86 Cu2 N4 O P2
Calculated formula	C67 H86 Cu2 N4 O P2
Title of publication	Dinuclear Copper Complexes Based on Parallel β-Diiminato Binding Sites and their Reactions with O2: Evidence for a Cu-O-Cu Entity
Authors of publication	Peter Haack; Christian Limberg; Kallol Ray; Beatrice Braun; Uwe Kuhlmann; Peter Hildebrandt; Christian Herwig
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	2133 - 2142
a	13.6624 ± 0.0004 Å
b	28.0073 ± 0.0009 Å
c	17.2399 ± 0.0005 Å
α	90°
β	107.578 ± 0.002°
γ	90°
Cell volume	6288.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1082
Residual factor for significantly intense reflections	0.0833
Weighted residual factors for significantly intense reflections	0.1868
Weighted residual factors for all reflections included in the refinement	0.2001
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
179348 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/45.	4324581.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324581.cif
42733	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4324581 via cif-deposit CGI script.	4324581.cif