Crystallography Open Database

Information card for entry 2311339

Preview

Coordinates	2311339.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Tetrakis(isonicotinamide-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)‒isonicotinamide‒ethanol (1/2/1)
Formula	C40 H42 Co N14 O7 S2
Calculated formula	C40 H42 Co N14 O7 S2
Title of publication	Crystal structure of tetra-kis-(isonicotinamide-κN)bis-(thio-cyanato-κN)cobalt(II)-isonicotinamide-ethanol (1/2/1).
Authors of publication	Neumann, Tristan; Jess, Inke; Näther, Christian
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2016
Journal volume	72
Journal issue	Pt 8
Pages of publication	1077 - 1080
a	9.1877 ± 0.0004 Å
b	13.6779 ± 0.0005 Å
c	20.3185 ± 0.0008 Å
α	104.027 ± 0.003°
β	97.256 ± 0.003°
γ	109.576 ± 0.003°
Cell volume	2273.13 ± 0.17 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0701
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
245807 (current)	2019-12-25	cif/ Adding structures of 2311339 via cif-deposit CGI script.	2311339.cif