High colour rendering index and colour stable hybrid white efficient OLEDs with a double emitting layer structure using a single phosphorescence dopant of heteroleptic platinum complexes
Anurach Poloek; Chiao-Wen Lin; Chin-Ti Chen; Chao-Tsen Chen; Journal of Materials Chemistry C 2 (2014) 10343–10356; doi:10.1039/C4TC01791A

data_7233945
_publ_section_title
;
 High colour rendering index and colour stable hybrid white efficient
 OLEDs with a double emitting layer structure using a single
 phosphorescence dopant of heteroleptic platinum complexes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10343
_journal_page_last               10356
_journal_paper_doi               10.1039/C4TC01791A
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C31 H18 F2 N4 O Pt'
_chemical_formula_sum            'C31 H18 F2 N4 O Pt'
_chemical_formula_weight         695.58
_chemical_name_common            PtCz
_chemical_name_systematic        FPtCzND
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 114.761(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   51.3810(14)
_cell_length_b                   7.9870(2)
_cell_length_c                   26.1603(7)
_cell_measurement_reflns_used    9605
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.59
_cell_volume                     9748.7(5)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            105284
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         0.873
_exptl_absorpt_coefficient_mu    5.807
_exptl_absorpt_correction_T_max  0.9591
_exptl_absorpt_correction_T_min  0.8284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5376
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/CH3OH'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.858
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         9960
_refine_ls_number_restraints     251
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+39.4148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                9016
_reflns_number_total             9960
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

2025-04-01
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C124 H72 F8 N16 O4 Pt4'
_cod_original_formula_weight         2782.33
_cod_original_formula_moiety         'C124 H72 F8 N16 O4 Pt4'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7233945
_shelx_estimated_absorpt_t_min   0.654
_shelx_estimated_absorpt_t_max   0.944