Crystallography Open Database

Information card for entry 4335059

Preview

Coordinates	4335059.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H32.3 Cl2 Cu N4 O16.15
Calculated formula	C25 H32.29 Cl2 Cu N4 O16.145
Title of publication	Tuning of the Properties of Transition-Metal Bispidine Complexes by Variation of the Basicity of the Aromatic Donor Groups
Authors of publication	Peter Comba; Michael Morgen; Hubert Wadepohl
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6481 - 6501
a	13.4969 ± 0.0003 Å
b	12.728 ± 0.0002 Å
c	18.1306 ± 0.0003 Å
α	90°
β	94.3369 ± 0.0018°
γ	90°
Cell volume	3105.71 ± 0.1 Å³
Cell temperature	114.94 ± 0.18 K
Ambient diffraction temperature	115 ± 0.2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1318
Goodness-of-fit parameter for all reflections included in the refinement	1.15
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4335059.cif
100963	2014-02-10	cif/ Adding structures of 4335059 via cif-deposit CGI script.	4335059.cif