Crystallography Open Database

Information card for entry 7026626

Preview

Coordinates	7026626.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	trans-(Ni((9)N4S2))diperchlorate
Chemical name	trans-[Ni([9]N4S2)]diperchlorate
Formula	C18 H36 Cl2 N4 Ni O8 S2
Calculated formula	C18 H36 Cl2 N4 Ni O8 S2
SMILES	C1[S]2CC[N]34CCC[N]56[Ni]7823[N](CC[S]8CC5)(CCC[N]7(C1)CC4)CC6.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
Title of publication	Synthesis, structure and electrochemistry of isomeric nickel(II) complexes of a [9]ane fused cyclam macrotricycle: evidence for a stable trans-IV and a redox induced rearrangement in a trans-I conformation.
Authors of publication	McAuley, Alex; Subramanian, S.; Barclay, T.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	41
Pages of publication	9956 - 9961
a	22.384 ± 0.009 Å
b	10.118 ± 0.002 Å
c	14.3 ± 0.003 Å
α	90°
β	129.657 ± 0.003°
γ	90°
Cell volume	2493.4 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0656
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1525
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
179972 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/66.	7026626.cif
93547	2014-01-13	cif/ Adding structures of 7026625, 7026626 via cif-deposit CGI script.	7026626.cif