Crystallography Open Database

Information card for entry 1549678

Preview

Coordinates	1549678.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H26 N9 Ni O15
Calculated formula	C10 H26 N9 Ni O15
SMILES	[Ni]123(ON(=O)=O)(ON(=O)=O)[NH]4CC[NH]1CCC[NH]2CC[NH]3CCC4.O=N(=O)[O-].O=N(=O)O.O=N(=O)O
Title of publication	Slow magnetic relaxation in octahedral low-spin Ni(iii) complexes.
Authors of publication	Bhowmick, Indrani; Roehl, Andrew J.; Neilson, James R.; Rappé, Anthony K; Shores, Matthew P.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	31
Pages of publication	6564 - 6571
a	7.4549 ± 0.0013 Å
b	9.0814 ± 0.0016 Å
c	16.935 ± 0.003 Å
α	88.505 ± 0.007°
β	81.132 ± 0.007°
γ	76.008 ± 0.007°
Cell volume	1099.1 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
228807 (current)	2019-11-17	cif/ Updating files of 1549676, 1549677, 1549678, 1549679 Original log message: Adding full bibliography for 1549676--1549679.cif.	1549678.cif
209008	2018-07-13	cif/ Adding structures of 1549676, 1549677, 1549678, 1549679 via cif-deposit CGI script.	1549678.cif