CO<sub>2</sub> Activation by Lewis Pairs Generated Under Copper Catalysis Enables Difunctionalization of Imines.
Li, Zhenghua; Zhang, Liang; Nishiura, Masayoshi; Luo, Gen; Luo, Yi; Hou, Zhaomin; Journal of the American Chemical Society 142 (2020) 1966–1974; doi:10.1021/jacs.9b11423

data_4134097
_publ_section_title
;
 CO<sub>2</sub> Activation by Lewis Pairs Generated Under Copper Catalysis
 Enables Difunctionalization of Imines.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1966
_journal_page_last               1974
_journal_paper_doi               10.1021/jacs.9b11423
_journal_volume                  142
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C46 H74 B2 Li2 N2 O14 S2'
_chemical_formula_sum            'C46 H74 B2 Li2 N2 O14 S2'
_chemical_formula_weight         978.69
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                88.0590(10)
_cell_angle_beta                 78.7390(10)
_cell_angle_gamma                76.4050(10)
_cell_formula_units_Z            1
_cell_length_a                   10.0240(4)
_cell_length_b                   11.6749(4)
_cell_length_c                   11.9422(4)
_cell_measurement_reflns_used    198
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.44
_cell_volume                     1332.17(8)
_computing_cell_refinement       'Bruker SMART APEX3 v2016.1-0'
_computing_data_collection       'Bruker SMART APEX3 v2016.1-0'
_computing_data_reduction        'Bruker SMART APEX3 v2016.1-0'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest with CMOS'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23020
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.030
_diffrn_reflns_theta_max         25.030
_diffrn_reflns_theta_min         1.795
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       cubic
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details
;
 Flack x determined using 3223 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8479
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+0.1646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.804
_reflns_Friedel_fraction_max     0.804
_reflns_number_gt                7827
_reflns_number_total             8479
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b11423_si_004.cif
_cod_data_source_block           shelx
_cod_database_code               4134097
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.938
_shelx_res_checksum              28527
_shelx_hkl_checksum              95024