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Structural elucidation of the dichloridodioxido-[(4,7-dimethyl)-1,10-phenanthroline]molybdenum(VI) (C14H12Cl2MoN2O2)

Published online by Cambridge University Press:  18 September 2024

John D. Bonilla ,
Hernando Camargo  and
Nelson J. Castellanos Open the ORCID record for Nelson J. Castellanos [Opens in a new window]
John D. Bonilla
Affiliation:
Laboratorio de Diseño y Reactividad de Estructuras Sólidas (Lab-DRES, 125), Departamento de Química, Facultad de Ciencias, Universidad Nacional de Colombia, Carrera 30 No. 45-03, Bogotá́ 11321, Colombia
Hernando Camargo
Affiliation:
Grupo de Investigación de Materiales de Interés Geológico y Geotécnico, Servicio Geológico Colombiano SGC, Diagonal 53 No. 34-53, Bogotá́, Colombia
Nelson J. Castellanos*
Affiliation:
Laboratorio de Diseño y Reactividad de Estructuras Sólidas (Lab-DRES, 125), Departamento de Química, Facultad de Ciencias, Universidad Nacional de Colombia, Carrera 30 No. 45-03, Bogotá́ 11321, Colombia
*
a)Author to whom correspondence should be addressed. Electronic mail: njcastellanosm@unal.edu.co
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Abstract

In this work, the synthesis, characterization, and X-ray powder diffraction data for dichloridodioxido-[(4,7-dimethyl)-1,10-phenanthroline]molybdenum(VI) are reported. The crystal structure of this compound was solved from powder diffraction data using the simulated annealing method with a subsequent refinement using the Rietveld method. The dioxo-molybdenum (VI) complex C14H12Cl2MoN2O2 crystallizes in a monoclinic system with space group C2/c (N° 15) with refined unit-cell parameters a = 12.9495 (5) Å, b = 9.7752 (4) Å,c = 12.0069 (6) Å, β = 101.702 (3) °, unit-cell volume V = 1488.27 (11) Å3, and values of Z′ = 0.5 and Z = 4. The molecules are organized into chains diagonally along the a and c axis. Parallel polyhedra are observed along these axes formed by the interactions of Mo, Cl, O, and N atoms present in the coordination sphere. The crystalline packing of this dioxo-molybdenum (VI) complex is dominated by five intermolecular hydrogen bonds, two intramolecular hydrogen bonds, and the four interactions between the centroids (CgI⋯CgJ) of the aromatic rings. An analysis of the Hirshfeld surface revealed that the greatest contributions of the attractive forces are given by H⋯Cl/Cl⋯H, H⋯C/C⋯H, H⋯O/O⋯H, and H⋯H interactions.

Keywords

1,10-phenanthrolines disubstituteddioxo-molybdenum (VI) complexRietveld refinementX-ray diffraction of polycrystalline samples
Type
New Diffraction Data
Information
Powder Diffraction , First View , pp. 1 - 13
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Copyright
Copyright © The Author(s), 2024. Published by Cambridge University Press on behalf of International Centre for Diffraction Data

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