Crystallography Open Database

Information card for entry 1530396

Preview

Coordinates	1530396.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H30 Cl4 N4 Ni O4
Calculated formula	C14 H30 Cl4 N4 Ni O4
SMILES	[Ni](Cl)(Cl)(Cl)([N]12CC[N+](CC1)(CC2)C)[N]12CC[N+](CC1)(CC2)C.Cl(=O)(=O)(=O)[O-]
Title of publication	Pushing the limits of magnetic anisotropy in trigonal bipyramidal Ni(ii)
Authors of publication	Marriott, Katie E. R.; Bhaskaran, Lakshmi; Wilson, Claire; Medarde, Marisa; Ochsenbein, Stefan T.; Hill, Stephen; Murrie, Mark
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	12
Pages of publication	6823
a	12.3629 ± 0.0016 Å
b	12.8888 ± 0.0019 Å
c	13.1011 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2087.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170958 (current)	2015-12-09	cif/ Updating files of 1530396 Original log message: Adding full bibliography for 1530396.cif.	1530396.cif
155483	2015-09-09	cif/ Adding structures of 1530396 via cif-deposit CGI script.	1530396.cif