Aryl Group Transfer from Tetraarylborato Anions to an Electrophilic Dicopper(I) Center and Mixed-Valence μ-Aryl Dicopper(I,II) Complexes.
Ziegler, Micah S.; Levine, Daniel S.; Lakshmi, K. V.; Tilley, T. Don; Journal of the American Chemical Society 138 (2016) 6484–6491; doi:10.1021/jacs.6b00802

data_4130146
_publ_section_title
;
 Aryl Group Transfer from Tetraarylborato Anions to an Electrophilic
 Dicopper(I) Center and Mixed-Valence \m-Aryl Dicopper(I,II) Complexes.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6484
_journal_page_last               6491
_journal_paper_doi               10.1021/jacs.6b00802
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety
'C32 H23 Cu2 F2 N7, 2(C2 F6 N O4 S2), 0.848(C6 H4 Cl2), 0.462(C6 H4 Cl2)'
_chemical_formula_sum            'C43.39 H27.78 Cl1.77 Cu2 F14 N9 O8 S4'
_chemical_formula_weight         1387.33
_chemical_name_common            '[Cu2(NCCH3)DPFN](NTf2)2,n(o-C6H4Cl2)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.2270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.2803(9)
_cell_length_b                   15.4022(6)
_cell_length_c                   27.2625(10)
_cell_measurement_reflns_used    9089
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.61
_cell_volume                     10192.4(7)
_computing_cell_refinement       'Bruker APEX2 v. 2014.1-1'
_computing_data_collection       'Bruker APEX2 v. 2014.1-1'
_computing_data_reduction        'Bruker APEX2 v. 2014.1-1'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
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_computing_structure_solution    'SHELXS-2013/1 (Sheldrick 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            101413
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.393
_diffrn_reflns_theta_min         1.556
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.7782
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_description       plate
_exptl_crystal_F_000             5546
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.496
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         9357
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+74.7055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8330
_reflns_number_total             9357
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b00802_si_002.cif
_cod_data_source_block           shelx4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4130146
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.859
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              42114
_shelx_hkl_checksum              60558