Activation of molecular oxygen by a molybdenum complex for catalytic oxidation.
Dupé, Antoine; Judmaier, Martina E.; Belaj, Ferdinand; Zangger, Klaus; Mösch-Zanetti, Nadia C; Dalton transactions (Cambridge, England : 2003) 44 (2015) 20514–20522; doi:10.1039/c5dt02931g

data_7037207
_publ_section_title
;
 Activation of molecular oxygen by a molybdenum complex for catalytic
 oxidation.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20514
_journal_page_last               20522
_journal_paper_doi               10.1039/c5dt02931g
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        'synthetical product'
_chemical_formula_moiety
'2(C38 H60 Mo N2 O5), 0.768(C4 H8 O), 0.232(C5 H12)'
_chemical_formula_sum            'C80.23 H128.93 Mo2 N4 O10.77'
_chemical_formula_weight         1513.75
_chemical_name_common
'bis(4,6-di(tert-butyl)-2-((tert-butylimino)methyl)-phenolato-N,O)-oxo-peroxo-molybdenum(VI) THF/n-pentane solvate [2:0.768(6):0.232(6)]'
_chemical_name_systematic
'bis(4,6-di(tert-butyl)-2-((tert-butylimino)methyl)-phenolato-N,O)-oxo-peroxo-molybdenum(VI) THF/n-pentane solvate [2:0.768(6):0.232(6)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'
_audit_update_record
;
2015-07-20 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.112(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.3085(13)
_cell_length_b                   15.8102(8)
_cell_length_c                   20.8035(11)
_cell_measurement_reflns_used    9589
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.12
_cell_measurement_theta_min      2.45
_cell_volume                     7974.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0187
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            46647
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       block
_exptl_crystal_F_000             3233.9
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         11648
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+15.1823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10882
_reflns_number_total             11648
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02931g2.cif
_cod_data_source_block           MJ384
_cod_depositor_comments
'Adding full bibliography for 7037206--7037207.cif.'
_cod_database_code               7037207
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.913
_exptl_absorpt_special_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_shelxl_version_number           2014/6
_shelx_res_checksum              54015