Crystallography Open Database

Information card for entry 2200493

2200492 << 2200493 >> 2200494

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Structure parameters

Common name	Bis([9]aneS~3~)nickel(II) dibromide tetrahydrate
Chemical name	Bis(1,4,7-trithiacyclononane-S,S',S")nickel(II) dibromide tetrahydrate
Formula	C12 H32 Br2 Ni O4 S6
Calculated formula	C12 H32 Br2 Ni O4 S6
SMILES	[Ni]1234([S]5CC[S]1CC[S]2CC5)[S]1CC[S]3CC[S]4CC1.[Br-].O.O.[Br-].O.O
Title of publication	Bis(1,4,7-trithiacyclononane-<i>S</i>,<i>S</i>',<i>S</i>'')nickel(II) dibromide tetrahydrate
Authors of publication	Blake, Alexander J.; Brooks, Neil R.; Champness, Neil R.; Hubberstey, Peter; Keppie, Ian J.; Schröder, Martin; Marr, Andrew C.
Journal of publication	Acta Crystallographica Section E
Year of publication	2001
Journal volume	57
Journal issue	8
Pages of publication	m376 - m377
a	7.654 ± 0.003 Å
b	8.972 ± 0.004 Å
c	9.132 ± 0.005 Å
α	93.34 ± 0.04°
β	102.63 ± 0.04°
γ	107.79 ± 0.04°
Cell volume	577.4 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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