Biomimetic Oxidation of 3,5-Di-tert-butylcatechol by Dioxygen via Mn-Enhanced Base Catalysis
Szigyártó, Imola Cs.; Simándi, László I.; Párkányi, László; Korecz, László; Schlosser, Gitta; Inorganic Chemistry 45 (2006) 7480–7487; doi:10.1021/ic060618v

data_4332647
_publ_section_title
;
 Biomimetic Oxidation of 3,5-Di-tert-butylcatechol by Dioxygen via
 Mn-Enhanced Base Catalysis
;
_journal_issue                   18
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7480
_journal_page_last               7487
_journal_paper_doi               10.1021/ic060618v
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C36 H42 B Mn N5 O2'
_chemical_formula_weight         642.50
_chemical_name_systematic
;                                                                               
 ?                                                                              
;
_space_group_IT_number           14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 112.52(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.143(1)
_cell_length_b                   14.226(2)
_cell_length_c                   17.800(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.69
_cell_measurement_theta_min      14.97
_cell_volume                     3308.2(7)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express'
_computing_data_reduction        'XCAD4 (Harms 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'CU k\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.2346
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4849
_diffrn_reflns_theta_full        58.30
_diffrn_reflns_theta_max         58.30
_diffrn_reflns_theta_min         3.38
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.552
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8202
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
 North A.C., Philips, D.C. and Mathews, F. (1968) Acta Cryst.
 A24 350-359.
;
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         4551
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.784
_refine_ls_R_factor_all          0.1756
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0632P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                1764
_reflns_number_total             4551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060618vsup1.cif
_cod_data_source_block           simn
_cod_original_cell_volume        3308.2(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4332647