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_7713094
_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_moiety         'C43 H36 B Cu F4 N5 P'
_chemical_formula_sum            'C43 H36 B Cu F4 N5 P'
_chemical_formula_weight         804.09
_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
;
2022-11-30 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                89.141(3)
_cell_angle_beta                 72.401(3)
_cell_angle_gamma                75.892(3)
_cell_formula_units_Z            4
_cell_length_a                   12.0193(3)
_cell_length_b                   18.5661(6)
_cell_length_c                   18.5678(8)
_cell_measurement_reflns_used    12584
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      77.1650
_cell_measurement_theta_min      3.6000
_cell_volume                     3822.6(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31687
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.479
_diffrn_reflns_theta_min         3.395
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     997
_refine_ls_number_reflns         15784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0674
_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^)+(0.1000P)^2^+1.7796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12857
_reflns_number_total             15784
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00321c2.cif
_cod_data_source_block           g220329a
_cod_database_code               7713094
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.486
_shelx_estimated_absorpt_t_max   0.631
_shelx_res_checksum              46997