Heteroleptic copper(I) complexes [Cu(dmp)(N^P)]BF4 for photoinduced atom-transfer radical addition reactions
Zhao, You-Hui; Li, Hai-Yan; Young, David James; Cao, Xiangqian; Zhu, Da-Liang; Ren, Zhi-Gang; Li, Hong-Xi; Dalton Transactions  (2023) –; doi:10.1039/D3DT00321C

data_7713093
_publ_section_title
;
 Heteroleptic copper(I) complexes [Cu(dmp)(N^P)]BF4 for photoinduced
 atom-transfer radical addition reactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00321C
_journal_year                    2023
_chemical_formula_sum            'C39 H35.5 B Cu F4 N5.5 P'
_chemical_formula_weight         762.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-16 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                98.412(4)
_cell_angle_beta                 108.062(4)
_cell_angle_gamma                100.700(4)
_cell_formula_units_Z            2
_cell_length_a                   10.8101(14)
_cell_length_b                   12.1918(17)
_cell_length_c                   16.312(2)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.42
_cell_volume                     1960.0(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_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       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32802
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.423
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6860
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         9008
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0683
_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^)+(0.1200P)^2^+1.7923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5635
_reflns_number_total             9008
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00321c2.cif
_cod_data_source_block           b220406a_0m_a
_cod_original_cell_volume        1960.0(5)
_cod_original_formula_sum        'C39 H35.50 B Cu F4 N5.50 P'
_cod_database_code               7713093
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.804
_shelx_estimated_absorpt_t_max   0.881
_shelx_res_checksum              63340