Crystallography Open Database

Information card for entry 2007114

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Structure parameters

Chemical name	Chloro[N,N',N''-trimethyl-1,5,9-triazacyclododecane] Zinc(II) Hexafluorophosphate.
Formula	C12 H27 Cl F6 N3 P Zn
Calculated formula	C12 H27 Cl F6 N3 P Zn
SMILES	[Zn]12(Cl)[N]3(C)CCC[N]1(C)CCC[N]2(C)CCC3.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Chloro(<i>N</i>,<i>N</i>',<i>N</i>''-trimethyl-1,5,9-triazacyclododecane-κ^3^<i>N</i>)zinc(II) Hexafluorophosphate
Authors of publication	Alcock, Nathaniel W.; Clase, Howard J.; Siltchenko, Svetlana; Rybak-Akimova, Elena; Busch, Daryle H.
Journal of publication	Acta Crystallographica Section C
Year of publication	1998
Journal volume	54
Journal issue	3
Pages of publication	338 - 340
a	15.896 ± 0.002 Å
b	11.1691 ± 0.0005 Å
c	10.365 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1840.2 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0189
Residual factor for significantly intense reflections	0.0171
Weighted residual factors for all reflections included in the refinement	0.0427
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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