Application of neutral d10 coinage metal complexes with an anionic bidentate ligand in delayed fluorescence-type organic light-emitting diodes
Masahisa Osawa; Isao Kawata; Ryuji Ishii; Satoshi Igawa; Masashi Hashimoto; Mikio Hoshino; Journal of Materials Chemistry C 1 (2013) 4375–4383; doi:10.1039/C3TC30524D

data_7233449
_publ_section_title
;
 Application of neutral d10 coinage metal complexes with an anionic
 bidentate ligand in delayed fluorescence-type organic light-emitting
 diodes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4375
_journal_page_last               4383
_journal_paper_doi               10.1039/C3TC30524D
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C48 H38 Cu P3 S'
_chemical_formula_sum            'C48 H38 Cu P3 S'
_chemical_formula_weight         803.29
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                74.282(5)
_cell_angle_beta                 80.472(5)
_cell_angle_gamma                82.288(6)
_cell_formula_units_Z            4
_cell_length_a                   10.9321(11)
_cell_length_b                   17.2890(14)
_cell_length_c                   21.859(2)
_cell_measurement_reflns_used    7997
_cell_measurement_temperature    90
_cell_measurement_theta_max      32.43
_cell_measurement_theta_min      1.36
_cell_volume                     3904.7(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            102460
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
    Higashi, T. (1999). Program for Absorption Correction. 
    Rigaku Corporation, Tokyo, Japan. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.481
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         22754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+3.7034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                15564
_reflns_number_total             22754
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            J-Mater-Chem-213-1-4375-1.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        3904.8(6)
_cod_database_code               7233449