Crystallography Open Database

Information card for entry 4333535

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Coordinates	4333535.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37.5 H56 Cl N3 Ni O2
Calculated formula	C37 H55 N3 Ni O2
Title of publication	Five Coordinate M(II)-Diphenolate [M = Zn(II), Ni(II), and Cu(II)] Schiff Base Complexes Exhibiting Metal- and Ligand-Based Redox Chemistry
Authors of publication	Mark Franks; Anastasia Gadzhieva; Laura Ghandhi; David Murrell; Alexander J. Blake; E. Stephen Davies; William Lewis; Fabrizio Moro; Jonathan McMaster; Martin Schröder
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	660 - 670
a	20.9576 ± 0.0015 Å
b	27.4967 ± 0.0019 Å
c	13.3106 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	7670.4 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	68
Hermann-Mauguin space group symbol	C c c a :2
Hall space group symbol	-C 2a 2ac
Residual factor for all reflections	0.0843
Residual factor for significantly intense reflections	0.0806
Weighted residual factors for significantly intense reflections	0.1738
Weighted residual factors for all reflections included in the refinement	0.1756
Goodness-of-fit parameter for all reflections included in the refinement	1.321
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.	4333535.cif
99330	2014-01-31	cif/ Adding structures of 4333535 via cif-deposit CGI script.	4333535.cif