Selective benzylic C-C coupling catalyzed by a bioinspired dicopper complex.
Prokofieva, Angelina; Prikhod'ko, Alexander I; Dechert, Sebastian; Meyer, Franc; Chemical communications (Cambridge, England)  (2008) 1005–1007; doi:10.1039/b718162k

data_7102922
_publ_section_title
;
 Selective benzylic C-C coupling catalyzed by a bioinspired dicopper
 complex.
;
_journal_issue                   8
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1005
_journal_page_last               1007
_journal_paper_doi               10.1039/b718162k
_journal_year                    2008
_chemical_formula_moiety         'C32 H37 Cu2 F5 N12 O2 2+, 2(Cl O4 -), C H4 O'
_chemical_formula_sum            'C33 H41 Cl2 Cu2 F5 N12 O11'
_chemical_formula_weight         1074.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.767(8)
_cell_angle_beta                 100.704(8)
_cell_angle_gamma                93.458(8)
_cell_formula_units_Z            2
_cell_length_a                   11.5528(11)
_cell_length_b                   13.1929(14)
_cell_length_c                   14.9182(14)
_cell_measurement_reflns_used    21952
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      1.55
_cell_volume                     2223.3(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_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  0.0973
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21952
_diffrn_reflns_theta_full        24.77
_diffrn_reflns_theta_max         24.77
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.8590
_exptl_absorpt_correction_T_min  0.6779
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         7560
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1198P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.2023
_reflns_number_gt                4877
_reflns_number_total             7560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718162k.txt
_cod_data_source_block           2_ap14
_cod_database_code               7102922