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_7233946
_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         'C25 H15 F2 N3 O2 Pt'
_chemical_formula_sum            'C25 H15 F2 N3 O2 Pt'
_chemical_formula_weight         622.49
_chemical_name_common            PtOPh
_chemical_name_systematic        FPtOPhND
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 98.290(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9476(8)
_cell_length_b                   19.1171(8)
_cell_length_c                   6.8875(3)
_cell_measurement_reflns_used    6549
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.0208
_cell_measurement_theta_min      2.9471
_cell_volume                     1947.57(16)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.4875
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0335906
_diffrn_orient_matrix_UB_12      0.02645
_diffrn_orient_matrix_UB_13      0.0154181
_diffrn_orient_matrix_UB_21      0.0341278
_diffrn_orient_matrix_UB_22      -0.0255777
_diffrn_orient_matrix_UB_23      -0.0030675
_diffrn_orient_matrix_UB_31      -0.0029655
_diffrn_orient_matrix_UB_32      0.0047211
_diffrn_orient_matrix_UB_33      -0.1028322
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            19303
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    7.255
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.68999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       niddle
_exptl_crystal_F_000             1192
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/CH3OH'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.986
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0127P)^2^+1.0749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                4000
_reflns_number_total             5135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7233946