Csp<sup>3</sup>-Csp<sup>3</sup> Bond-Forming Reductive Elimination from Well-Defined Copper(III) Complexes.
Paeth, Matthew; Tyndall, Sam B.; Chen, Liang-Yu; Hong, Jia-Cheng; Carson, William P.; Liu, Xingwu; Sun, Xiaodong; Liu, Jinjia; Yang, Kundi; Hale, Elizabeth M.; Tierney, David L.; Liu, Bin; Cao, Zhi; Cheng, Mu-Jeng; Goddard, 3rd, William A; Liu, Wei; Journal of the American Chemical Society 141 (2019) 3153–3159; doi:10.1021/jacs.8b12632

data_4128444
_publ_section_title
;
 Csp<sup>3</sup>-Csp<sup>3</sup> Bond-Forming Reductive Elimination from
 Well-Defined Copper(III) Complexes.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3153
_journal_page_last               3159
_journal_paper_doi               10.1021/jacs.8b12632
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C8 H5 Cu F9 N'
_chemical_formula_sum            'C8 H5 Cu F9 N'
_chemical_formula_weight         349.68
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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                 101.987(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.926(4)
_cell_length_b                   9.040(2)
_cell_length_c                   15.522(4)
_cell_measurement_reflns_used    9417
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      65.334
_cell_measurement_theta_min      4.916
_cell_volume                     2323.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            64797
_diffrn_reflns_theta_full        34.63
_diffrn_reflns_theta_max         34.63
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.973
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         4980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0504P)^2^+1.3083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                3833
_reflns_number_total             4980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b12632_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        2323.2(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4128444