Highly efficient green organic light-emitting diodes containing luminescent tetrahedral copper(I) complexes
Satoshi Igawa; Masashi Hashimoto; Isao Kawata; Masataka Yashima; Mikio Hoshinoa; Masahisa Osawa; Journal of Materials Chemistry C 1 (2013) 542–551; doi:10.1039/C2TC00263A

data_7233115
_publ_section_title
;
 Highly efficient green organic light-emitting diodes containing
 luminescent tetrahedral copper(I) complexes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              542
_journal_page_last               551
_journal_paper_doi               10.1039/C2TC00263A
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C48 H32 B Cu F8 N4 P2 '
_chemical_formula_sum            'C48 H32 B Cu F8 N4 P2'
_chemical_formula_weight         953.07
_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                89.778(4)
_cell_angle_beta                 70.725(4)
_cell_angle_gamma                78.648(3)
_cell_formula_units_Z            2
_cell_length_a                   12.4467(8)
_cell_length_b                   13.2352(11)
_cell_length_c                   13.7652(9)
_cell_measurement_reflns_used    8990
_cell_measurement_temperature    90
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      1.6
_cell_volume                     2094.0(3)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29243
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.818
_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    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         12050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0458P)^2^+0.4324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                10392
_reflns_number_total             12050
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            J-Mat-Chem-C-1-542-2.cif
_cod_data_source_block           shelxl2
_cod_database_code               7233115