Crystallography Open Database

Information card for entry 1558489

Preview

Coordinates	1558489.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	{[WO4Crcyclam]4}(Cl)4.3H2O
Formula	C40 H108 Cl4 Cr4 N16 O22 W4
Calculated formula	C40 Cl4 Cr4 N16 O22 W4
SMILES	[O]12[W]345(O[Cr]678([NH]9CC[NH]6CCC[NH]7CC[NH]8CCC9)O[W]672([O]5[W]25(=O)([O]4[W]1([O]62)(O[Cr]124([NH]6CC[NH]1CCC[NH]2CC[NH]4CCC6)O5)(=O)O[Cr]124([NH]5CC[NH]2CCC[NH]1CC[NH]4CCC5)O7)O[Cr]124(O3)[NH]3CC[NH]2CCC[NH]1CC[NH]4CCC3)=O)=O.[Cl-].[Cl-].[Cl-].O.O.O.[Cl-].O.O.O
Title of publication	Synthesis and Magnetic Susceptibility of New Bimetallic, Tetranuclear and Octanuclear Complex Ions Containing Molybdenum(VI)/Tungsten(VI) and Chromium(III)/Rhodium(III). Crystal Structures of {[MoO4Crcyclam]2}(ClO4)2, {[MoO4Rhcyclam]2}(ClO4)2 and {[WO4Crcyclam]4}(ClO4)4.3H2O
Authors of publication	Glerup, Jorgen; Hazell, Alan; Michelsen, Kirsten; Weihe, Hogni
Journal of publication	Acta Chemica Scandinavica
Year of publication	1994
Journal volume	48
Pages of publication	618 - 627
a	19.572 ± 0.002 Å
b	24.347 ± 0.004 Å
c	16.601 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7910.7 ± 1.8 Å³
Ambient diffraction temperature	295 K
Number of distinct elements	7
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.066
Goodness-of-fit parameter for all reflections included in the refinement	1.55
Diffraction radiation probe	x-ray
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
253693 (current)	2020-07-03	cif/ Adding structures of 1558489 via cif-deposit CGI script.	1558489.cif