Crystallography Open Database

Information card for entry 7026625

Preview

Coordinates	7026625.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cis-(C18H36N4S2)Ni(ii)dichloridetetrahydrate
Chemical name	cis-(C18H36N4S2)Ni(II)dichloridetetrahydrate
Formula	C18 H44 Cl2 N4 Ni O4 S2
Calculated formula	C18 H44 Cl2 N4 Ni O4 S2
SMILES	[Ni]12345[S]6CC[N]72CC[N]3(CCC[N]24CC[N]5(CCC7)CC[S]1CC2)CC6.[Cl-].[Cl-].O.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	17.45 ± 0.003 Å
b	12.188 ± 0.002 Å
c	11.897 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2530.3 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0825
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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.	7026625.cif
93547	2014-01-13	cif/ Adding structures of 7026625, 7026626 via cif-deposit CGI script.	7026625.cif