Dimeric μ-oxo bridged molybdenum(vi) dioxo complexes as catalysts in the epoxidation of internal and terminal alkenes
Judmaier, Martina E.; Sala, Chris H.; Belaj, Ferdinand; Volpe, Manuel; Mösch-Zanetti, Nadia C.; New Journal of Chemistry 37 (2013) 2139–; doi:10.1039/c3nj00115f

data_7053131
_publ_section_title
;
 Dimeric \m-oxo bridged molybdenum(vi) dioxo complexes as catalysts in the
 epoxidation of internal and terminal alkenes
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2139
_journal_paper_doi               10.1039/c3nj00115f
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C26 H42 Mo2 N4 O7, 2 (C H2 Cl2)'
_chemical_formula_sum            'C28 H46 Cl4 Mo2 N4 O7'
_chemical_formula_weight         884.37
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.171(2)
_cell_angle_beta                 90.647(2)
_cell_angle_gamma                92.937(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4666(6)
_cell_length_b                   14.8332(11)
_cell_length_c                   16.7476(12)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.95
_cell_measurement_theta_min      2.64
_cell_volume                     1833.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60456
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         34.35
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         12236
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+2.7382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                11100
_reflns_number_total             12236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00115f.txt
_cod_data_source_block           dimemo
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053131