A Biomimetic Mechanism for the Copper-Catalyzed Aerobic Oxygenation of 4-tert-Butylphenol.
Askari, Mohammad S.; Esguerra, Kenneth Virgel N.; Lumb, Jean-Philip; Ottenwaelder, Xavier; Inorganic chemistry 54 (2015) 8665–8672; doi:10.1021/acs.inorgchem.5b01297

data_4346318
_publ_section_title
;
 A Biomimetic Mechanism for the Copper-Catalyzed Aerobic Oxygenation of
 4-tert-Butylphenol.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8665
_journal_page_last               8672
_journal_paper_doi               10.1021/acs.inorgchem.5b01297
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C20 H36 Cu N2 O2, F6 Sb, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C20.5 H37 Cl Cu F6 N2 O2 Sb'
_chemical_formula_weight         678.26
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-07-12 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 124.907(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6057(7)
_cell_length_b                   12.7363(5)
_cell_length_c                   17.9897(9)
_cell_measurement_reflns_used    4496
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      64.10
_cell_measurement_theta_min      3.69
_cell_volume                     2744.4(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      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36357
_diffrn_reflns_theta_full        65.07
_diffrn_reflns_theta_max         65.07
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    10.205
_exptl_absorpt_correction_T_max  0.5352
_exptl_absorpt_correction_T_min  0.2347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+4.2148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                3604
_reflns_number_total             4656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01297_si_001.cif
_cod_data_source_block           cu_mo27_0m
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C20.50 H37 Cl Cu F6 N2 O2 Sb'
_cod_database_code               4346318