Crystallography Open Database

Information card for entry 4508223

Preview

Coordinates	4508223.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H68 Cl4 N24 Ni4 O8
Calculated formula	C60 H60 Cl4 N24 Ni4 O8
SMILES	c1cccc2C(C)=[N]3NC4[O]5[Ni]673([n]12)[n]1ccccc1C(=[N]6N=C1N[N]2=C(c3cccc[n]3[Ni]362([O]2C(N[N]8=C(c9cccc[n]9[Ni]9%1028[n]2ccccc2C(=[N]9N=C2N[N]8=C(c9cccc[n]9[Ni]958([n]5ccccc5C(=[N]9N=4)C)[O]%102)C)C)C)=N[N]6=C(c2[n]3cccc2)C)[O]71)C)C.[Cl-].[Cl-].O.O.[Cl-].[Cl-].O.O
Title of publication	Sheets of Tetranuclear Ni(II) [2 ×2] Square Grids Structure with Infinite Orthogonal Two-Dimensional Water‒Chlorine Chains
Authors of publication	Moustapha-Sow, Mouhamadou; Diouf, Ousmane; Gaye, Mohamed; Salam-Sall, Abdou; Castro, Goretti; Pérez-Lourido, Paulo; Valencia, Laura; Caneschi, Andrea; Sorace, Lorenzo
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	10
Pages of publication	4172
a	14.164 ± 0.005 Å
b	14.164 ± 0.005 Å
c	34.886 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	6999 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.2216
Residual factor for significantly intense reflections	0.089
Weighted residual factors for significantly intense reflections	0.2379
Weighted residual factors for all reflections included in the refinement	0.338
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
179618 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/82.	4508223.cif
88947	2013-10-09	cif/ Adding structures of 4508223 via cif-deposit CGI script.	4508223.cif