Hostname: page-component-5b777bbd6c-gtgcz Total loading time: 0 Render date: 2025-06-18T13:40:46.969Z Has data issue: false hasContentIssue false
  • English
  • Français

Powder diffraction data of dibromidodioxido-[(4,4′-di-tert-butyl)-2,2′-bipyridine]molybdenum(VI) (C18H24Br2MoN2O2)

Published online by Cambridge University Press:  13 June 2025

Julián F. Torrado G. ,
Cristhian C. Álvarez ,
Oscar Rodríguez B. ,
Jose G. Carriazo  and
Nelson J. Castellanos Open the ORCID record for Nelson J. Castellanos [Opens in a new window]
Julián F. Torrado G.
Affiliation:
Laboratorio de Diseño y Reactividad de Estructuras Sólidas (Lab-DRES, 125), Departamento de Química, Facultad de Ciencias, https://ror.org/059yx9a68Universidad Nacional de Colombia, Carrera 30 No. 45-03, Bogotá́, Colombia
Cristhian C. Álvarez
Affiliation:
Laboratorio de Difracción de Rayos X, Facultad de Ciencias, https://ror.org/059yx9a68Universidad Nacional de Colombia, Carrera 30 No. 45-03, Bogotá́, Colombia
Oscar Rodríguez B.
Affiliation:
Grupo de Electroquímica y Termodinámica Computacional, Departamento de Química, https://ror.org/059yx9a68Universidad Nacional de Colombia, Carrera 30 No. 45-03, Bogotá́, Colombia
Jose G. Carriazo
Affiliation:
Laboratorio de Diseño y Reactividad de Estructuras Sólidas (Lab-DRES, 125), Departamento de Química, Facultad de Ciencias, https://ror.org/059yx9a68Universidad Nacional de Colombia, Carrera 30 No. 45-03, Bogotá́, Colombia
Nelson J. Castellanos*
Affiliation:
Laboratorio de Diseño y Reactividad de Estructuras Sólidas (Lab-DRES, 125), Departamento de Química, Facultad de Ciencias, https://ror.org/059yx9a68Universidad Nacional de Colombia, Carrera 30 No. 45-03, Bogotá́, Colombia
*
Corresponding author: Nelson J. Castellanos; Email: njcastellanosm@unal.edu.co
Get access Rights & Permissions [Opens in a new window]

Abstract

This work reports the X-ray powder diffraction (XRPD) data recorded at room temperature (293 K) of dibromidodioxido-[(4,4′-di-tert-butyl)-2,2′-bipyridine]molybdenum(VI). The analysis of the powder diffraction pattern led to an orthorhombic united cell with parameters a = 17.9205(23) Å, b = 13.4451(16) Å, c = 18.1514(19) Å, V = 4,373.5(11) Å3, and values of Z = 8 and Z’ = 2. The crystal structure of this material corresponds to the structure of entry IFUJEC of the Cambridge Structural Database (CSD), determined at 90 K. The excellent Rietveld refinement, carried out with General Structure and Analysis Software II (GSAS-II), showed the single-phase nature of the material and the good quality of the data. This material was also characterized by elemental analysis, UV–vis, Fourier transform infrared spectroscopy (FTIR), and proton nuclear magnetic resonance (1H-NMR) techniques.

Keywords

(4,4′-di-tert-butyl)-2,2′-bipyridine liganddioxidomolybdenum(VI) complexX-ray powder diffractionroom temperatureRietveld refinement
Type
New Diffraction Data
Information
Powder Diffraction , First View , pp. 1 - 8
Check for updates
Copyright
© The Author(s), 2025. Published by Cambridge University Press on behalf of International Centre for Diffraction Data

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Article purchase

Temporarily unavailable

References

REFERENCES

Arzoumanian, H. 1998. “Molybdenum-Oxo Chemistry in Various Aspects of Oxygen Atom Transfer Processes.” Coordination Chemistry Reviews 178–180 (Part 1): 191–202. https://doi.org/10.1016/s0010-8545(98)00056-3.CrossRefGoogle Scholar
Arzoumanian, Henri, Agrifoglio, Giuseppe, Krentzien, Heinz, and Capparelli, Mario. 1995. “Arylalkane Oxidation by Dioxo[4,4′-Di(Tert-Butyl)-2,2′-Bipyridyl]Molybdenum(VI) Complexes.” Journal of the Chemical Society, Chemical Communications 6: 655–56. https://doi.org/10.1039/C39950000655.CrossRefGoogle Scholar
Arzoumanian, Henri, Bakhtchadjian, Robert, Agrifoglio, Giuseppe, Atencio, Reinaldo, and Briceño, Alexander. 2006. “Synthesis and Characterization of Halo, Cyanato, Thiocyanato and Selenocyanato Molybdenum(VI) Dioxo and Dioxo-μ-Oxo Complexes.” Transition Metal Chemistry 31 (5): 681–89. https://doi.org/10.1007/s11243-006-0049-6.CrossRefGoogle Scholar
Barea, Guada, Lledos, Agusti, Maseras, Feliu, and Jean, Yves. 1998. “Cis,Trans,Cis or All-Cis Geometry in D 0 Octahedral Dioxo Complexes: An IMOMM Study of the Role of Steric Effects.” Inorganic Chemistry 37 (13): 3321–25. https://doi.org/10.1021/ic971226e.CrossRefGoogle Scholar
Camargo, H. A., Castellanos, Nelson J., Rosas, C. C., and Henao, J. A.. 2014. “Synthesis and X-Ray Diffraction Data of Dichlorodioxido (4,4-Dimethoxycarbonyl-2,2′-Bipyridyl) Molybdenum(VI).” Powder Diffraction 29 (1): 42–45. https://doi.org/10.1017/S0885715613000754.CrossRefGoogle Scholar
Castellanos, Nelson J., Martínez, Fernando, Lynen, Frédéric, Biswas, Shyam, Van Der Voort, Pascal, and Arzoumanian, Henri. 2013. “Dioxygen Activation in Photooxidation of Diphenylmethane by a Dioxomolybdenum(VI) Complex Anchored Covalently onto Mesoporous Titania.” Transition Metal Chemistry 38 (2): 119–27. https://doi.org/10.1007/s11243-012-9668-2.CrossRefGoogle Scholar
Castellanos, Nelson J., Martínez Q, Henry, Martínez O, Fernando, Leus, Karen, and Van Der Voort, Pascal. 2021. “Photo-Epoxidation of (α, β)-Pinene with Molecular O2 Catalyzed by a Dioxo-Molybdenum (VI)-Based Metal–Organic Framework.” Research on Chemical Intermediates 47 (10): 4227–44. https://doi.org/10.1007/s11164-021-04518-3.CrossRefGoogle Scholar
Cliffe, Matthew J., and Goodwin, Andrew L.. 2012. “PASCal: A Principal Axis Strain Calculator for Thermal Expansion and Compressibility Determination.” Journal of Applied Crystallography 45 (6): 1321–29. https://doi.org/10.1107/S0021889812043026.CrossRefGoogle Scholar
Eierhoff, Dirk, Tung, Wing Chau, Hammerschmidt, Adrienne, and Krebs, Bernt. 2009. “Molybdenum Complexes with O,N,S Donor Ligands as Models for Active Sites in Oxotransferases and Hydroxylases.” Inorganica Chimica Acta 362 (3): 915–28. https://doi.org/10.1016/J.ICA.2008.01.026.CrossRefGoogle Scholar
Fosshat, Saeed, Fronczek, Frank R., and Chambers, Matthew B.. 2023. “The Role of Anionic Ligands on Photoreactivity in Mo(VI) Dioxo Complexes of the Form MoO2X2(NN).” Chemistry – A European Journal 29 (29): e202300486. https://doi.org/10.1002/CHEM.202300486.CrossRefGoogle Scholar
Fosshat, Saeed, Siddhiaratchige D. M., Siddhiaratchi, Baumberger, Courtney L., Ortiz, Victor R., Fronczek, Frank R., and Chambers, Matthew B.. 2022. “Light-Initiated C–H Activation via Net Hydrogen Atom Transfer to a Molybdenum(VI) Dioxo.” Journal of the American Chemical Society 144 (44): 20472–83. https://doi.org/10.1021/jacs.2c09235.CrossRefGoogle Scholar
Gomes, Ana C., Fernandes, José A., Gamelas, Carla A., Gonçalves, Isabel S., and Paz, Filipe A. Almeida. 2011. “μ-Oxido-Bis[Chlorido(4,4′-Di-Tert-Butyl-2,2′-Bipyridine- Κ2 N,N′)Dioxido-Molybdenum(VI)] 0.2-Hydrate.” Acta Crystallographica Section E: Structure Reports Online 67 (12): m1738–39. https://doi.org/10.1107/S1600536811046952.CrossRefGoogle Scholar
Gomes, Ana C., Neves, Patrícia, Cunha-Silva, Luís, Valente, Anabela A., Gonçalves, Isabel S., and Pillinger, Martyn. 2016. “Oxidomolybdenum Complexes for Acid Catalysis Using Alcohols as Solvents and Reactants.” Catalysis Science & Technology 6 (13): 5207–18. https://doi.org/10.1039/C5CY02052B.CrossRefGoogle Scholar
Groom, Colin R., Bruno, Ian J., Lightfoot, Matthew P., and Ward, Suzanna C.. 2016. “The Cambridge Structural Database.” Structural Science, Crystal Engineering and Materials 72 (2): 171–79. https://doi.org/10.1107/S2052520616003954.Google ScholarPubMed
Hille, Russ. 2013. “The Molybdenum Oxotransferases and Related Enzymes.” Dalton Transactions 42 (9): 3029–42. https://doi.org/10.1039/C2DT32376A.CrossRefGoogle ScholarPubMed
Kargar, Hadi, Fallah-Mehrjardi, Mehdi, Behjatmanesh-Ardakani, Reza, Munawar, Khurram Shahzad, Ashfaq, Muhammad, and Tahir, Muhammad Nawaz. 2021. “Selective Oxidation of Benzyl Alcohols to Benzaldehydes Catalyzed by Dioxomolybdenum Schiff Base Complex: Synthesis, Spectral Characterization, Crystal Structure, Theoretical and Computational Studies.” Transition Metal Chemistry 46 (6): 437–55. https://doi.org/10.1007/s11243-021-00460-w.CrossRefGoogle Scholar
Kühn, Fritz E., Santos, Ana M., and Abrantes, Marta. 2006. “Mononuclear Organomolybdenum(VI) Dioxo Complexes: Synthesis, Reactivity, and Catalytic Applications.” Chemical Reviews 106 (6): 2455–75. https://doi.org/10.1021/cr040703p.CrossRefGoogle ScholarPubMed
Lertkiattrakul, Monthakan, Evans, Matthew L., and Cliffe, Matthew J.. 2023. “PASCal Python: A Principal Axis Strain Calculator.” Journal of Open Source Software 8 (90): 5556. https://doi.org/10.21105/JOSS.05556.CrossRefGoogle Scholar
Lin, Zhenyang, and Hall, Michael B.. 1993. “A Group Theoretical Analysis on Transition-Metal Complexes with Metal-Ligand Multiple Bonds.” Coordination Chemistry Reviews 123 (1–2): 149–67. https://doi.org/10.1016/0010-8545(93)85054-8.CrossRefGoogle Scholar
MacRae, Clare F., Sovago, Ioana, Cottrell, Simon J., Galek, Peter T. A., McCabe, Patrick, Pidcock, Elna, Platings, Michael, et al. 2020. “Mercury 4.0: From Visualization to Analysis, Design and Prediction.” Journal of Applied Crystallography 53 (1): 226–35. https://doi.org/10.1107/S1600576719014092.CrossRefGoogle ScholarPubMed
Martínez R., Diana C., Trujillo, Carlos A., Carriazo, Jose G., and Castellanos, Nelson J.. 2023. “Soybean Oil Epoxidation Catalyzed by a Functionalized Metal–Organic Framework with Active Dioxo-Molybdenum (VI) Centers.” Catalysis Letters 153 (6): 1756–72. https://doi.org/10.1007/s10562-022-04096-y.CrossRefGoogle Scholar
Maurya, Mannar R., and Chauhan, Abhilasha. 2023. “Synthesis, Characterization and Biomimetic Activity of Heterogenized Dioxidomolybdenum(VI) Complex and Its Homogeneous Analogue.” Topics in Catalysis 66 (5–8): 420–34. https://doi.org/10.1007/s11244-022-01747-7.CrossRefGoogle Scholar
Páez, Carlos A., Castellanos, Nelson J., Martínez O., Fernando, Ziarelli, Fabio, Agrifoglio, Giuseppe, Páez-Mozo, Edgar A., and Arzoumanian, Henri. 2008. “Oxygen Atom Transfer Photocatalyzed by Molybdenum(VI) Dioxodibromo-(4,4′-Dicarboxylate-2,2′-Bipyridine) Anchored on TiO2.” Catalysis Today 133–135 (April):619–24. https://doi.org/10.1016/J.CATTOD.2007.12.066.CrossRefGoogle Scholar
Shapley, John R., ed. 2004. “Organometallic and Coordination Complexes.” In Inorganic Syntheses, Vol. 34, 49–95. Wiley.10.1002/0471653683CrossRefGoogle Scholar
Sugimoto, Hideki, Siren, Kazushi, Tsukube, Hiroshi, and Tanaka, Koji. 2003. “Mono-Dithiolene Molybdenum(IV) Complexes of Cis-1,2-Dicyano-1,2-Ethylenedithiolate (Mnt2−): New Models for Molybdenum Enzymes.” European Journal of Inorganic Chemistry 2003 (14): 2633–38. https://doi.org/10.1002/EJIC.200200638.CrossRefGoogle Scholar
Toby, Brian H., and Von Dreele, Robert B.. 2013. “GSAS-II: The Genesis of a Modern Open-Source All Purpose Crystallography Software Package.” Journal of Applied Crystallography 46 (2): 544–49. https://doi.org/10.1107/S0021889813003531.CrossRefGoogle Scholar