Crystallography Open Database

Information card for entry 4344151

Preview

Coordinates	4344151.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C196 H103 F60 N26 Ni3
Calculated formula	C196 H103 F60 N26 Ni3
Title of publication	Coordination-Induced Spin-State Switching with Nickel Chlorin and Nickel Isobacteriochlorin.
Authors of publication	Dommaschk, Marcel; Thoms, Vanessa; Schütt, Christian; Näther, Christian; Puttreddy, Rakesh; Rissanen, Kari; Herges, Rainer
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	19
Pages of publication	9390 - 9392
a	20.4208 ± 0.0003 Å
b	16.22196 ± 0.00018 Å
c	26.4999 ± 0.0004 Å
α	90°
β	94.1895 ± 0.0013°
γ	90°
Cell volume	8755 ± 0.2 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	5
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	0.0947
Residual factor for significantly intense reflections	0.0813
Weighted residual factors for significantly intense reflections	0.226
Weighted residual factors for all reflections included in the refinement	0.2389
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
170062 (current)	2015-11-06	cif/ Updating files of 4344148, 4344149, 4344150, 4344151, 4344152 Original log message: Adding full bibliography for 4344148--4344152.cif.	4344151.cif
158288	2015-09-25	cif/ Adding structures of 4344148, 4344149, 4344150, 4344151, 4344152 via cif-deposit CGI script.	4344151.cif