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_7037206
_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         'C38 H60 Mo N2 O4'
_chemical_formula_sum            'C38 H60 Mo N2 O4'
_chemical_formula_weight         704.82
_chemical_name_common
bis{2,4-di-tert-butyl-6-[(E)-(tert-butylimino)methyl]phenolato-N,O}-dioxo-mo-lybdenum(VI)
_chemical_name_systematic
bis{2,4-di-tert-butyl-6-[(E)-(tert-butylimino)methyl]phenolato-N,O}-dioxo-mo-lybdenum(VI)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
;
2015-09-21 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_reflns_used    6815
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.48
_cell_volume                     3907.0(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
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_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            26791
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         26.002
_diffrn_reflns_theta_min         2.483
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.484
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_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+3.2296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1507
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5550
_reflns_number_total             7661
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02931g2.cif
_cod_data_source_block           AD127c
_cod_depositor_comments
'Adding full bibliography for 7037206--7037207.cif.'
_cod_database_code               7037206
_shelx_estimated_absorpt_t_min   0.906
_shelx_estimated_absorpt_t_max   0.982
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_shelx_res_checksum              88305