Crystallography Open Database

Information card for entry 1548491

Preview

Coordinates	1548491.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	Probing the origin of the giant magnetic anisotropy in trigonal bipyramidal Ni(ii) under high pressure.
Authors of publication	Craig, Gavin A.; Sarkar, Arup; Woodall, Christopher H.; Hay, Moya A.; Marriott, Katie E. R.; Kamenev, Konstantin V.; Moggach, Stephen A.; Brechin, Euan K.; Parsons, Simon; Rajaraman, Gopalan; Murrie, Mark
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	6
Pages of publication	1551 - 1559
a	12.3181 ± 0.0007 Å
b	12.8429 ± 0.0007 Å
c	13.038 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2062.61 ± 0.17 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Ambient diffracton pressure	580 kPa
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	0.0327
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for all reflections	0.0706
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0706
Goodness-of-fit parameter for all reflections included in the refinement	1.0411
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
228739 (current)	2019-11-17	cif/ Updating files of 1548488, 1548489, 1548490, 1548491, 1548492 Original log message: Adding full bibliography for 1548488--1548492.cif.	1548491.cif
204380	2017-12-20	cif/ Adding structures of 1548488, 1548489, 1548490, 1548491, 1548492 via cif-deposit CGI script.	1548491.cif