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_1516443
_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_sum            'C48 H37 B Cu F4 N3 O P2'
_chemical_formula_weight         884.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.1950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5602(6)
_cell_length_b                   15.1300(8)
_cell_length_c                   25.8150(13)
_cell_measurement_temperature    293(2)
_cell_volume                     4488.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27502
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    2.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    5.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7264
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.023
_refine_diff_density_max         1.565
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         10601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0717
_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^)+(0.1722P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2400
_refine_ls_wR_factor_ref         0.2771
_reflns_number_gt                6077
_reflns_number_total             10601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp903774g_si_002.cif
_cod_data_source_block           '[Cu(Pbzimda)(POP)]BF4'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1516443