Aryl Hydroxylation from a Mononuclear Copper-Hydroperoxo Species
Debabrata Maiti; Heather R. Lucas; Amy A. Narducci Sarjeant; Kenneth D. Karlin; Journal of the American Chemical Society 129 (2007) 6998–6999; doi:10.1021/ja071704c

data_4109489
_publ_section_title
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 Aryl Hydroxylation from a Mononuclear Copper-Hydroperoxo Species
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6998
_journal_page_last               6999
_journal_paper_doi               10.1021/ja071704c
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C28 H30 Cu N4, C24 B F20, C4 H10 O'
_chemical_formula_sum            'C56 H40 B Cu F20 N4 O'
_chemical_formula_weight         1239.27
_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_date
;
'Wed Aug 30 11:57:10 2006'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.026(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.787(3)
_cell_length_b                   17.9931(11)
_cell_length_c                   17.6323(13)
_cell_measurement_reflns_used    19515
_cell_measurement_theta_max      27.9999
_cell_measurement_theta_min      3.7292
_cell_volume                     5244.5(11)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_publication_material  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_refinement  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_solution    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 15.9890
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      'see scan set'
_diffrn_measurement_device       Kappa
_diffrn_measurement_device_type  Xcalibur3
_diffrn_measurement_method       ' omega phi scans'
_diffrn_orient_matrix_UB_11      0.0385704661
_diffrn_orient_matrix_UB_12      -0.0060922920
_diffrn_orient_matrix_UB_13      -0.0102945813
_diffrn_orient_matrix_UB_21      -0.0062463488
_diffrn_orient_matrix_UB_22      -0.0389714152
_diffrn_orient_matrix_UB_23      0.0012820109
_diffrn_orient_matrix_UB_31      -0.0179955161
_diffrn_orient_matrix_UB_32      0.0003349088
_diffrn_orient_matrix_UB_33      -0.0395574001
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40636
_diffrn_reflns_resolution_max    0.77
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.73
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_diffrn_standards_interval_count 2
_diffrn_standards_interval_time  50
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
(compiled Jun 12 2006,17:01:16)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       prism
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.2517
_exptl_crystal_size_mid          0.1484
_exptl_crystal_size_min          0.0486
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         11972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+2.0778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                8833
_reflns_number_total             11972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja071704csi20070311_111237.cif
_cod_data_source_block           x0285_Cu(I)(6tBP)BArF_Complex_(3)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4109489
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
(compiled Jun 12 2006,17:01:16)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
(compiled Jun 12 2006,17:01:16)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
(compiled Jun 12 2006,17:01:16)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
(compiled Jun 12 2006,17:01:16)
;
_cell_measurement_resolution_max 0.76
_jhu_your_name_here              'Dr. Amy A Sarjeant'
_jhu_your_lab_here               'NCB 240'
_jhu_your_phone_number_here      x6-8569
_jhu_your_email_here             xray@jhu.edu
_jhu_institutional_source        'Karlin Lab'
_jhu_submitting_scientist        'Heather Lucas'
_jhu_scientist_phone             x6-6161
_jhu_scientist_email             hlucas4@jhu.edu
_jhu_identifying_number          x0285
_jhu_xray_labbook                II-25
_jhu_crystalization_labbook      HRL-156
_jhu_crystalization_solvent      'Toluene, Pentane, Diethyl Ether'
_jhu_crystalization_method
;
;
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              1