Efficient luminescence from a copper(I) complex doped in organic light-emitting diodes by suppressing C-H vibrational quenching
Atsushi Wada; Qisheng Zhang; Takuma Yasuda; Isao Takasu; Shintaro Enomoto; Chihaya Adachi; Chem.Commun. 48 (2012) 5340–; doi:10.1039/c2cc31509b

data_7107725
_publ_section_title
;
 Efficient luminescence from a copper(I) complex doped in organic
 light-emitting diodes by suppressing C-H vibrational quenching
;
_journal_name_full               Chem.Commun.
_journal_page_first              5340
_journal_paper_doi               10.1039/c2cc31509b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C48.5 H37.5 B Cl7.5 Cu F4 N5 O P2'
_chemical_formula_weight         1184.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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           'APEX2 v2010.1-2'
_cell_angle_alpha                75.276(2)
_cell_angle_beta                 75.775(2)
_cell_angle_gamma                70.909(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8817(4)
_cell_length_b                   13.9178(5)
_cell_length_c                   16.2162(6)
_cell_measurement_temperature    268
_cell_volume                     2614.81(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      268
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24876
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker AXS (2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1198
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.783
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         9080
_refine_ls_number_restraints     327
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                6371
_reflns_number_total             9080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31509b.txt
_cod_data_source_block           I
_cod_original_formula_sum        'C48.50 H37.50 B Cl7.50 Cu F4 N5 O P2'
_cod_database_code               7107725