Aggregation-induced circularly polarized phosphorescence of Pt(II) complexes with an axially chiral BINOL ligand.
Tauchi, Daiki; Koida, Taiki; Nojima, Yuki; Hasegawa, Masahi; Mazaki, Yasuhiro; Inagaki, Akiko; Sugiura, Ken-Ichi; Nagaya, Yuki; Tsubaki, Kazunori; Shiga, Takuya; Nagata, Yuuya; Nishikawa, Hiroyuki; Chemical communications (Cambridge, England) 59 (2023) 4004–4007; doi:10.1039/d2cc06198h

data_7131396
_publ_section_title
;
 Aggregation-induced circularly polarized phosphorescence of Pt(II)
 complexes with an axially chiral BINOL ligand.
;
_journal_issue                   27
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4004
_journal_page_last               4007
_journal_paper_doi               10.1039/d2cc06198h
_journal_volume                  59
_journal_year                    2023
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C30 H20 N2 O2 Pt'
_chemical_formula_sum            'C30 H20 N2 O2 Pt'
_chemical_formula_weight         635.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-02-07 deposited with the CCDC.	2023-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.9659(16)
_cell_length_b                   17.1787(18)
_cell_length_c                   18.703(2)
_cell_measurement_reflns_used    9244
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.48
_cell_volume                     4808.4(9)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0345
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46240
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.610
_exptl_absorpt_coefficient_mu    5.867
_exptl_absorpt_correction_T_max  0.4662
_exptl_absorpt_correction_T_min  0.3382
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.066
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details
;
 Flack x determined using 3716 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8954
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.303
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0283
_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^)+19.8030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0617
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8602
_reflns_number_total             8954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06198h2.cif
_cod_data_source_block           R_PtBINOLbpy
_cod_depositor_comments
'Adding full bibliography for 7131396--7131397.cif.'
_cod_original_cell_volume        4808.3(9)
_cod_database_code               7131396
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.473
_shelx_estimated_absorpt_t_max   0.592
_shelx_res_checksum              72125
_shelx_hkl_checksum              68716