Realization of High-Energy Emission from [Cu(N−N)(P−P)]+Complexes for Organic Light-Emitting Diode Applications
Zhang, Liming; Li, Bin; Su, Zhongmin; The Journal of Physical Chemistry C 113 (2009) 13968–; doi:10.1021/jp903774g

data_1516442
_publ_section_title
;
 Realization of High-Energy Emission from
 [Cu(N&#x2212;N)(P&#x2212;P)]+Complexes for Organic Light-Emitting Diode
 Applications
;
_journal_issue                   31
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              13968
_journal_paper_doi               10.1021/jp903774g
_journal_volume                  113
_journal_year                    2009
_chemical_formula_moiety         'C48 H39 Cu N3 O P2 S, B F4'
_chemical_formula_sum            'C48 H39 B Cu F4 N3 O P2 S'
_chemical_formula_weight         918.19
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.167(3)
_cell_angle_beta                 78.000(3)
_cell_angle_gamma                68.640(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3282(17)
_cell_length_b                   12.4191(17)
_cell_length_c                   17.625(2)
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.78
_cell_volume                     2353.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXS97 (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12650
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1003
_exptl_crystal_size_max          0.792
_exptl_crystal_size_mid          0.388
_exptl_crystal_size_min          0.297
_refine_diff_density_max         1.498
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1653
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1979P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2544
_refine_ls_wR_factor_ref         0.3149
_reflns_number_gt                4724
_reflns_number_total             9105
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jp903774g_si_002.cif
_cod_data_source_block           '[Cu(Et-Tbzimda)(POP)]BF4'
_cod_original_cell_volume        2353.0(6)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               1516442