Building metal-induced inherent chirality: chiral stability/phosphorescence enhancement via a ring expansion strategy of Pt(ii) complexes
Shi, Yingshuang; Tang, Ke; Zhang, Jincheng; Hu, Ping; Wang, Bi-Qin; Zhao, Ke-Qing; Zhou, Yuqiao; Xiang, Haifeng; Song, Jintong; Chemical Science 16 (2025) 9135–9142; doi:10.1039/D5SC01121C

data_1574536
_publ_section_title
;
 Building metal-induced inherent chirality: chiral
 stability/phosphorescence enhancement via a ring expansion strategy of
 Pt(ii) complexes
;
_journal_issue                   21
_journal_name_full               'Chemical Science'
_journal_page_first              9135
_journal_page_last               9142
_journal_paper_doi               10.1039/D5SC01121C
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C38 H27 F3 N2 O3 P Pt'
_chemical_formula_sum            'C38 H27 F3 N2 O3 P Pt'
_chemical_formula_weight         842.67
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-09-23 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                80.8420(10)
_cell_angle_beta                 74.9770(10)
_cell_angle_gamma                72.5090(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7209(3)
_cell_length_b                   12.2296(3)
_cell_length_c                   12.3631(3)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.29
_cell_measurement_theta_min      3.72
_cell_volume                     1626.08(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX5'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19974
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.293
_diffrn_reflns_theta_min         3.716
_exptl_absorpt_coefficient_mu    9.036
_exptl_absorpt_correction_T_max  0.9502
_exptl_absorpt_correction_T_min  0.3684
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_description       flake
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.379
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.546
_refine_diff_density_min         -2.491
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+0.2125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5485
_reflns_number_total             5912
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01121c2.cif
_cod_depositor_comments
;
Adding full bibliography for 1574533--1574539.cif.

2025-07-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C76 H54 F6 N4 O6 P2 Pt2'
_cod_original_formula_weight         1685.35
_cod_original_formula_moiety         'C76 H54 F6 N4 O6 P2 Pt2'
_cod_original_formula_units_Z            1
_cod_data_source_block           ext100
_cod_database_code               1574536
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.131
_shelx_estimated_absorpt_t_max   0.636
_shelx_res_checksum              67704