Structurally robust phosphorescent [Pt(O^N^C^N)] emitters for high performance organic light-emitting devices with power efficiency up to 126 lm W−1and external quantum efficiency over 20%
Cheng, Gang; Kui, Steven C. F.; Ang, Wai-Hung; Ko, Man-Ying; Chow, Pui-Keong; Kwong, Chun-Lam; Kwok, Chi-Chung; Ma, Chensheng; Guan, Xiangguo; Low, Kam-Hung; Su, Shi-Jian; Che, Chi-Ming; Chem. Sci. 5 (2014) 4819–; doi:10.1039/C4SC01105H

data_1517442
_publ_section_title
;
 Structurally robust phosphorescent [Pt(O^N^C^N)] emitters for high
 performance organic light-emitting devices with power efficiency up to
 126 lm W&#x2212;1and external quantum efficiency over 20%
;
_journal_issue                   12
_journal_name_full               'Chem. Sci.'
_journal_page_first              4819
_journal_paper_doi               10.1039/C4SC01105H
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         '2(C49 H42 N2 O Pt), C H Cl3'
_chemical_formula_sum            'C99 H85 Cl3 N4 O2 Pt2'
_chemical_formula_weight         1859.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.9700(10)
_cell_angle_beta                 85.6600(10)
_cell_angle_gamma                68.6710(10)
_cell_formula_units_Z            1
_cell_length_a                   12.4607(5)
_cell_length_b                   12.7920(5)
_cell_length_c                   14.1587(6)
_cell_measurement_reflns_used    351
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      3
_cell_volume                     1943.96(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37878
_diffrn_reflns_theta_full        66.08
_diffrn_reflns_theta_max         66.08
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    8.013
_exptl_absorpt_correction_T_max  0.8522
_exptl_absorpt_correction_T_min  0.5905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.457
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         6640
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+10.3725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                6558
_reflns_number_total             6640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc01105h2.cif
_cod_data_source_block           hung179p1
_cod_depositor_comments          'Adding full bibliography for 1517442.cif.'
_cod_database_code               1517442