Rational Design of Axially Chiral Platinabinaphthalenes with Aggregation-Induced Emission for Red Circularly Polarized Phosphorescent Organic Light-Emitting Diodes.
Jiang, Zhiyong; Wang, Jun; Gao, Tingting; Ma, Jianping; Chen, Runfeng; Liu, Zhipeng; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.9b20568

data_4517402
_publ_section_title
;
 Rational Design of Axially Chiral Platinabinaphthalenes with
 Aggregation-Induced Emission for Red Circularly Polarized Phosphorescent
 Organic Light-Emitting Diodes.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.9b20568
_journal_year                    2020
_chemical_formula_sum            'C34 H27 N O4 Pt S'
_chemical_formula_weight         740.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.275(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.232(2)
_cell_length_b                   23.201(4)
_cell_length_c                   13.408(2)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.50
_cell_volume                     3182.9(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0387
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28448
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         1.990
_exptl_absorpt_coefficient_mu    4.510
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.009(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         14262
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.955
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                13100
_reflns_number_total             14262
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b20568_si_003.cif
_cod_data_source_block           S-BP1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4517402
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.614
_shelx_estimated_absorpt_t_max   0.714
_shelx_res_checksum              19215
_shelx_hkl_checksum              99449
_shelx_fab_checksum              17061