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_4517155
_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            'C104 H91 Au Cl N O4 P6 Pt2'
_chemical_formula_weight         2227.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 96.341(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.615(3)
_cell_length_b                   24.376(3)
_cell_length_c                   22.321(3)
_cell_measurement_reflns_used    31521
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      2.0132
_cell_volume                     11689(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            84182
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.072
_exptl_absorpt_coefficient_mu    3.786
_exptl_absorpt_correction_T_max  0.635
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       Needle
_exptl_crystal_F_000             4384
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.521
_refine_diff_density_min         -3.658
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1101
_refine_ls_number_reflns         20518
_refine_ls_number_restraints     318
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1388P)^2^+35.1343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.1986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17749
_reflns_number_total             20518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b15807_si_003.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4517155
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              76145
_shelx_hkl_checksum              19492
_shelx_fab_checksum              89790