Copper(II)-Catalyzed Asymmetric Photoredox Reactions: Enantioselective Alkylation of Imines Driven by Visible Light.
Li, Yanjun; Zhou, Kexu; Wen, Zhaorui; Cao, Shi; Shen, Xiang; Lei, Meng; Gong, Lei; Journal of the American Chemical Society 140 (2018) 15850–15858; doi:10.1021/jacs.8b09251

data_4133283
_publ_section_title
;
 Copper(II)-Catalyzed Asymmetric Photoredox Reactions: Enantioselective
 Alkylation of Imines Driven by Visible Light.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15850
_journal_page_last               15858
_journal_paper_doi               10.1021/jacs.8b09251
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C86 H99 B2 Cl12 Cu2 F8 N4 O9'
_chemical_formula_sum            'C86 H99 B2 Cl12 Cu2 F8 N4 O9'
_chemical_formula_weight         2058.79
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1079(8)
_cell_length_b                   20.7305(13)
_cell_length_c                   32.5579(19)
_cell_measurement_reflns_used    10840
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.6410
_cell_measurement_theta_min      3.7560
_cell_volume                     9522.0(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4741
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            30190
_diffrn_reflns_theta_full        61.17
_diffrn_reflns_theta_max         61.17
_diffrn_reflns_theta_min         3.41
_diffrn_standards_number         30290
_exptl_absorpt_coefficient_mu    4.247
_exptl_absorpt_correction_T_max  0.7553
_exptl_absorpt_correction_T_min  0.5683
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4236
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1105
_refine_ls_number_reflns         14500
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0766
_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^)+(0.1519P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2010
_refine_ls_wR_factor_ref         0.2353
_reflns_number_gt                10861
_reflns_number_total             14500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b09251_si_002.cif
_cod_data_source_block           lyj03-1
_cod_database_code               4133283