Crystallography Open Database

Information card for entry 1545601

Preview

Coordinates	1545601.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H28 Cl6 N7 Ni O2 Re
Calculated formula	C23 H28 Cl6 N7 Ni O2 Re
SMILES	[Re](Cl)(Cl)(Cl)(Cl)([Cl-])[Cl-].[Ni]12([O]=[N]3C(OCC3(C)C)(c3[n]1cccc3)c1[n]2cccc1)([N]#CC)([N]#CC)[N]#CC.N#CC
Title of publication	Hexahalorhenate(iv) salts of metal oxazolidine nitroxides.
Authors of publication	Pedersen, Anders H.; Geoghegan, Blaise L.; Nichol, Gary S.; Lupton, David W.; Murray, Keith S.; Martínez-Lillo, José; Gass, Ian A.; Brechin, Euan K.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	16
Pages of publication	5250 - 5259
a	16.0287 ± 0.0005 Å
b	18.8615 ± 0.0004 Å
c	22.0793 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	6675.1 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	1.208
Diffraction radiation probe	x-ray
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
196416 (current)	2017-05-06	cif/ Updating files of 1545597, 1545598, 1545599, 1545600, 1545601, 1545602, 1545603, 1545604, 1545605, 1545606, 1545607 Original log message: Adding full bibliography for 1545597--1545607.cif.	1545601.cif
194372	2017-03-21	cif/ Adding structures of 1545597, 1545598, 1545599, 1545600, 1545601, 1545602, 1545603, 1545604, 1545605, 1545606, 1545607 via cif-deposit CGI script.	1545601.cif