Application of three-coordinate copper(i) complexes with halide ligands in organic light-emitting diodes that exhibit delayed fluorescence.
Osawa, Masahisa; Hoshino, Mikio; Hashimoto, Masashi; Kawata, Isao; Igawa, Satoshi; Yashima, Masataka; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8369–8378; doi:10.1039/c4dt02853h

data_7033309
_publ_section_title
;
 Application of three-coordinate copper(i) complexes with halide ligands
 in organic light-emitting diodes that exhibit delayed fluorescence.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8369
_journal_page_last               8378
_journal_paper_doi               10.1039/c4dt02853h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C42 H48 Br Cu P2'
_chemical_formula_sum            'C42 H48 Br Cu P2'
_chemical_formula_weight         758.24
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   20.5325(19)
_cell_length_b                   9.3801(9)
_cell_length_c                   19.4895(15)
_cell_measurement_reflns_used    14621
_cell_measurement_temperature    90
_cell_measurement_theta_max      32.49
_cell_measurement_theta_min      1.44
_cell_volume                     3753.6(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24700
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.763
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1576.00
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.109
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.410
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  4465 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.013(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     415
_refine_ls_number_reflns         9995
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0169P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                8604
_reflns_number_total             9995
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4dt02853h2.cif
_cod_data_source_block           CuiPrDppbBr
_cod_depositor_comments          'Adding full bibliography for 7033309.cif.'
_cod_database_code               7033309