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_1574535
_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         'C36 H24 F2 N3 O P Pt'
_chemical_formula_sum            'C36 H24 F2 N3 O P Pt'
_chemical_formula_weight         778.64
_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
_audit_creation_date             2023-03-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-08-21 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                67.612(8)
_cell_angle_beta                 80.744(7)
_cell_angle_gamma                65.920(8)
_cell_formula_units_Z            2
_cell_length_a                   11.2485(9)
_cell_length_b                   13.3692(11)
_cell_length_c                   13.8340(13)
_cell_measurement_reflns_used    6369
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0610
_cell_measurement_theta_min      3.1770
_cell_volume                     1756.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -51.00  37.00   1.00    3.00    --   17.90 -38.00 -60.00   88
  2  \w     -9.00  39.00   1.00    3.00    --   17.90  77.00-180.00   48
  3  \w     -9.00  39.00   1.00    3.00    --   17.90  77.00 -60.00   48
  4  \w     -9.00  39.00   1.00    3.00    --   17.90  77.00  60.00   48
  5  \w    -51.00  37.00   1.00    3.00    --   17.90 -38.00-180.00   88
  6  \w    -39.00  40.00   1.00    3.00    --   17.90 -77.00  90.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0093944000
_diffrn_orient_matrix_UB_12      0.0071878000
_diffrn_orient_matrix_UB_13      0.0492545000
_diffrn_orient_matrix_UB_21      -0.0321199000
_diffrn_orient_matrix_UB_22      0.0612433000
_diffrn_orient_matrix_UB_23      -0.0247792000
_diffrn_orient_matrix_UB_31      -0.0604197000
_diffrn_orient_matrix_UB_32      -0.0067334000
_diffrn_orient_matrix_UB_33      0.0059221000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.1102
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13795
_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         26.372
_diffrn_reflns_theta_min         2.997
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.163
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0561P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4856
_reflns_number_total             7152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01121c2.cif
_cod_data_source_block           230324_s1_yry_h_auto
_cod_depositor_comments
'Adding full bibliography for 1574533--1574539.cif.'
_cod_database_code               1574535
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         c12h12n2o3p
_shelx_estimated_absorpt_t_max   0.429
_shelx_estimated_absorpt_t_min   0.329
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
;
_shelx_res_checksum              30255
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.491
_oxdiff_exptl_absorpt_empirical_full_min 0.585