Crystallography Open Database

Information card for entry 2214271

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Coordinates	2214271.cif
Structure factors	2214271.hkl
Original IUCr paper	HTML

Structure parameters

Common name	Ni4(dmap)4Cl2
Chemical name	bis[μ~3~-2,6-bis(methylamino)pyridine(2-)-κ^4^N^2^:N^1^,N^6^:N^6^]bis[μ~3~- 2,6-bis(methylamino)pyridine(1-)-κ^3^N^1^:N^2^:N^2^]dichloridotetranickel(II)
Formula	C28 H38 Cl2 N12 Ni4
Calculated formula	C28 H38 Cl2 N12 Ni4
SMILES	[Ni]1234[Ni]567[N]([Ni]8(Cl)[N]1(C)c1cccc([n]41)N([Ni](Cl)([N]2(c1[n]5c(ccc1)NC)C)[N]7(C)c1cccc([n]61)N8C)C)(c1[n]3c(NC)ccc1)C
Title of publication	A tetranuclear nickel(II) cluster: bis[μ~3~-2,6-bis(methylamino)pyridine(2{-})-κ^4^<i>N</i>^2^:<i>N</i>^1^,<i>N</i>^6^:<i>N</i>^6^]bis[μ~3~-2,6-bis(methylamino)pyridine(1{-})-κ^3^<i>N</i>^1^:<i>N</i>^2^:<i>N</i>^2^]dichloridotetranickel(II)
Authors of publication	Cotton, F. Abert; Murillo, Carlos A.; Wang, Qingsheng
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	7
Pages of publication	m1905 - m1905
a	12.71 ± 0.007 Å
b	10.903 ± 0.006 Å
c	24.729 ± 0.014 Å
α	90°
β	99.842 ± 0.011°
γ	90°
Cell volume	3376 ± 3 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0767
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections	1.075
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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