Photophysical properties of three-coordinate heteroleptic Cu(I) β-diketiminate triarylphosphine complexes.
Kumar, Ashish; Kim, Dooyoung; Nguyen, Giao; Jiang, Chenggang; Chakraborty, Soumi; Teets, Thomas S.; Dalton transactions (Cambridge, England : 2003) 54 (2024) 396–404; doi:10.1039/d4dt02681k

data_7717527
_publ_section_title
;
 Photophysical properties of three-coordinate heteroleptic Cu(I)
 &#x3b2;-diketiminate triarylphosphine complexes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              396
_journal_page_last               404
_journal_paper_doi               10.1039/d4dt02681k
_journal_volume                  54
_journal_year                    2024
_chemical_formula_sum            'C53 H68 Cu N2 O3 P'
_chemical_formula_weight         875.60
_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
;
2024-09-06 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                104.706(5)
_cell_angle_beta                 90.348(5)
_cell_angle_gamma                101.897(5)
_cell_formula_units_Z            2
_cell_length_a                   11.644(5)
_cell_length_b                   13.759(5)
_cell_length_c                   16.739(6)
_cell_measurement_reflns_used    6344
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.03
_cell_measurement_theta_min      2.52
_cell_volume                     2533.3(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0526
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34092
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         1.736
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.272
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         10746
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0754P)^2^+1.4460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1483
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8533
_reflns_number_total             10746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02681k2.cif
_cod_data_source_block           Cu10
_cod_depositor_comments
'Adding full bibliography for 7717519--7717527.cif.'
_cod_database_code               7717527
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.816
_shelx_estimated_absorpt_t_max   0.893
_shelx_res_checksum              97410
_shelx_hkl_checksum              60375