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_7233114
_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 H40 B Cu N4 P2, C H2 Cl2'
_chemical_formula_sum            'C49 H42 B Cl2 Cu N4 P2'
_chemical_formula_weight         894.06
_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_Int_Tables_number      14
_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                 93.960(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6512(8)
_cell_length_b                   22.813(2)
_cell_length_c                   19.5335(17)
_cell_measurement_reflns_used    13014
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      32.8
_cell_measurement_theta_min      1.3
_cell_volume                     4290.5(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn 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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            115869
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         1.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.759
_refine_diff_density_min         -2.210
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         13634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0677
_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^)+(0.079P)^2^+6.4455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1721
_reflns_number_gt                11982
_reflns_number_total             13634
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            J-Mat-Chem-C-1-542-1.cif
_cod_data_source_block           Cudppbbpz2ph2
_cod_original_cell_volume        4290.4(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7233114