Enhanced luminescence properties through heavy ancillary ligands in [Pt(C^N^C)(L)] complexes, L = AsPh3 and SbPh3
Jordan, Rose; Maisuls, Ivan; Nair, Shruti Santosh; Dietzek, Benjamin; Strassert, Cristian Alejandro; Klein, Axel; Dalton Transactions  (2023) –; doi:10.1039/D3DT03225F

data_7714523
_publ_section_title
;
 Enhanced luminescence properties through heavy ancillary ligands in
 [Pt(C^N^C)(L)] complexes, L = AsPh3 and SbPh3
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03225F
_journal_year                    2023
_chemical_formula_sum            'C41 H31 N O0.5 Pt Sb'
_chemical_formula_weight         862.50
_chemical_name_systematic        '[Pt(dba)SbPh3]'
_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
;
2022-09-20 deposited with the CCDC.	2023-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                99.710(4)
_cell_angle_beta                 97.164(4)
_cell_angle_gamma                90.961(5)
_cell_formula_units_Z            4
_cell_length_a                   12.5593(16)
_cell_length_b                   13.4535(17)
_cell_length_c                   19.012(2)
_cell_measurement_reflns_used    9722
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.32
_cell_volume                     3139.3(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            146817
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_min         2.035
_exptl_absorpt_coefficient_mu    5.345
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_description       prism
_exptl_crystal_F_000             1668
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CHCl3, Et2O'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         4.482
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         15332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0180P)^2^+6.7082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14959
_reflns_number_total             15332
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03225f2.cif
_cod_data_source_block           mo_Jordan_RJ_M_15_0m
_cod_depositor_comments
;

2024-11-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C82 H62 N2 O Pt2 Sb2'
_cod_original_formula_weight         1725.01
_cod_original_formula_units_Z            2
_cod_database_code               7714523
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.297
_shelx_estimated_absorpt_t_max   0.415
_shelx_res_checksum              64280