Crystallography Open Database

Information card for entry 1559542

Preview

Coordinates	1559542.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	{[MoO4Cr(bispictn)]4}(ClO4)4.3H2O
Formula	C60 H86 Cl4 Cr4 Mo4 N16 O35
Calculated formula	C60 Cl4 Cr4 Mo4 N16 O35
SMILES	[Mo]1234([O]5[Mo]67([O]8[Mo]9([O]16)([O]2[Mo]58(=O)(O[Cr]125(O9)[n]6ccccc6C[NH]1CCC[NH]2Cc1[n]5cccc1)O[Cr]125(O4)[n]4ccccc4C[NH]1CCC[NH]2Cc1[n]5cccc1)(=O)O[Cr]124(O7)[n]5ccccc5C[NH]1CCC[NH]2Cc1[n]4cccc1)(=O)O[Cr]124(O3)[n]3ccccc3C[NH]1CCC[NH]2Cc1[n]4cccc1)=O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O
Title of publication	Synthesis and Magnetic Susceptibility of Novel Types of Bimetallic, Octanuclear, Cubane-Structured Complex Ions Containing Molybdenum(VI)/Tungsten(VI) and Chromium(III)/Cobalt(III). Crystal Structure of {[MoO4Cr(bispictn)]4}(ClO4)4.3H2O
Authors of publication	Glerup, Jørgen; Hazell, Alan; Michelsen, Kirsten
Journal of publication	Acta Chemica Scandinavica
Year of publication	1991
Journal volume	45
Pages of publication	1025 - 1031
a	14.572 ± 0.009 Å
b	17.847 ± 0.011 Å
c	19.548 ± 0.011 Å
α	104.03 ± 0.03°
β	99.58 ± 0.03°
γ	112.5 ± 0.02°
Cell volume	4362 ± 5 Å³
Ambient diffraction temperature	295 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.098
Weighted residual factors for significantly intense reflections	0.11
Goodness-of-fit parameter for all reflections included in the refinement	2.58
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
259221 (current)	2020-11-23	cif/ Adding structures of 1559542 via cif-deposit CGI script.	1559542.cif