Synthesis, Structural Elucidation, and Application of a Pyrazolylpyridine-Molybdenum Oxide Composite as a Heterogeneous Catalyst for Olefin Epoxidation
Sónia Figueiredo; Ana C. Gomes; Patrícia Neves; Tatiana R. Amarante; Filipe A. Almeida Paz; Rosário Soares; André D. Lopes; Anabela A. Valente; Martyn Pillinger; Isabel S. Gonçalves; Inorganic Chemistry 51 (2012) 8629–8635; doi:10.1021/ic301405r

data_4329973
_publ_contact_author_address
; Department of Chemistry
  University of Aveiro
  CICECO
  3810-193
  Aveiro
  Portugal
;
_publ_contact_author_email       igoncalves@ua.pt
_publ_contact_author_fax         '+351 234 370084'
_publ_contact_author_name        'Professor Isabel S. Goncalves'
_publ_contact_author_phone       '+351 234 370200'
_publ_section_title
;
 Synthesis, Structural Elucidation, and Application of a
 Pyrazolylpyridine-Molybdenum Oxide Composite as a Heterogeneous Catalyst
 for Olefin Epoxidation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8629
_journal_page_last               8635
_journal_paper_doi               10.1021/ic301405r
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C10 H9 Mo2 N3 O8'
_chemical_formula_sum            'C10 H9 Mo2 N3 O8'
_chemical_formula_weight         491.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             '01 February 2012'
_audit_creation_method           'Manual editing plus fullprof.2k'
_cell_angle_alpha                99.0733(15)
_cell_angle_beta                 93.715(4)
_cell_angle_gamma                97.954(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4022(3)
_cell_length_b                   8.5156(4)
_cell_length_c                   11.2499(5)
_cell_measurement_temperature    298
_cell_volume                     690.79(5)
_computing_molecular_graphics    'Crystal Impact Diamond 3.1f'
_computing_structure_refinement  FULLPROF
_computing_structure_solution    eXpo2004
_diffrn_ambient_temperature      298
_diffrn_detector_type            'X Celerator detector'
_diffrn_measurement_device_type  'PANalaytical X'Pert Pro'
_diffrn_measurement_method       Bragg-Brentano
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'x-ray tube'
_diffrn_source_target            'Cu K\a'
_exptl_crystal_density_diffrn    2.361
_pd_char_colour                  White
_pd_instr_location
; 
Conventional powder diffractometer instrument belonging to the 
University of Aveiro and located at the Central Analytical Laboratory
;
_pd_meas_2theta_range_inc        0.020054
_pd_meas_2theta_range_max        99.99310
_pd_meas_2theta_range_min        6.00000
_pd_meas_number_of_points        4688
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.020054
_pd_proc_2theta_range_max        100.0245
_pd_proc_2theta_range_min        6.0314
_pd_proc_ls_background_function  'Fixed Points'
_pd_proc_ls_pref_orient_corr
; 
 none
;
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        4.6763
_pd_proc_ls_prof_wR_expected     3.0722
_pd_proc_ls_prof_wR_factor       6.0975
_pd_proc_wavelength              1.540560
_pd_spec_mounting
; 
 Glass slide
;
_pd_spec_mount_mode              Reflection
_pd_spec_shape                   'Flat sheet'
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     86
_refine_ls_number_reflns         3044
_refine_ls_number_restraints     4
_refine_ls_R_I_factor            7.9299
_cod_data_source_file            ic301405r_si_003.cif
_cod_data_source_block           2
_cod_database_code               4329973
_pd_proc_ls_prof_cr_factor       14.2878
_pd_proc_ls_prof_cwr_factor      13.0663
_pd_proc_ls_prof_cwr_expected    6.5834
_pd_proc_ls_prof_chi2            3.9392
_pd_proc_ls_prof_echi2           4.0004