Iridium(iii) phosphors with bis(diphenylphorothioyl)amide ligand for efficient green and sky-blue OLEDs with EQE of nearly 28%
Xia, Jing-Cheng; Liang, Xiao; Yan, Zhi-Ping; Wu, Zheng-Guang; Zhao, Yue; Zheng, You-Xuan; Zhang, Wen-Wei; Journal of Materials Chemistry C 6 (2018) 9010–; doi:10.1039/C8TC02265H

data_7237345
_publ_section_title
;
 Iridium(iii) phosphors with bis(diphenylphorothioyl)amide ligand for
 efficient green and sky-blue OLEDs with EQE of nearly 28%
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9010
_journal_paper_doi               10.1039/C8TC02265H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C48 H34 F6 Ir N3 P2 S2'
_chemical_formula_weight         1085.04
_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_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-04-21 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.7190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6027(5)
_cell_length_b                   16.4388(7)
_cell_length_c                   23.8410(10)
_cell_measurement_reflns_used    6113
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.39
_cell_measurement_theta_min      2.48
_cell_volume                     4452.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30071
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    3.227
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2144
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10180
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.6950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                7647
_reflns_number_total             10180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc02265h2.cif
_cod_data_source_block           20170719zyx_tfppy_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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      'P2(1)/c  '
_cod_database_code               7237345