Enhancing Phosphorescence through Rigidifying the Conformation to Achieve High-Efficiency OLEDs by Modified PEDOT.
Xiao, Hui; Zhang, Xu; Wang, Jin-Yun; Zhang, Li-Yi; Zhang, Qian-Chong; Chen, Zhong-Ning; ACS applied materials & interfaces  (2019) –; doi:10.1021/acsami.9b15807

data_4517154
_publ_section_title
;
 Enhancing Phosphorescence through Rigidifying the Conformation to Achieve
 High-Efficiency OLEDs by Modified PEDOT.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.9b15807
_journal_year                    2019
_chemical_formula_sum            'C117 H102 Au Cl O4 P6 Pt2'
_chemical_formula_weight         2380.40
_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   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 94.562(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1861(9)
_cell_length_b                   20.9038(13)
_cell_length_c                   18.7818(11)
_cell_measurement_reflns_used    16601
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5281
_cell_measurement_theta_min      2.0634
_cell_volume                     5160.6(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  Saturn724
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36882
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.065
_exptl_absorpt_coefficient_mu    4.293
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       Block
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_platon_squeeze_details
;
The unit cell contains 6 toluene molecules which have been treated as 
a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. 
;
_refine_diff_density_max         0.807
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Flack x determined using 5653 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         17113
_refine_ls_number_restraints     634
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0409P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_full    0.900
_reflns_Friedel_fraction_max     0.900
_reflns_number_gt                15547
_reflns_number_total             17113
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b15807_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4517154
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.340
_shelx_estimated_absorpt_t_max   0.379
_shelx_res_checksum              38747
_shelx_hkl_checksum              43222