Phosphorescent Cu(I) complexes based on bis(pyrazol-1-yl-methyl)-pyridine derivatives for organic light-emitting diodes
Fengshou Wu; Jie Li; Hongbo Tong; Zaoying Li; Chihaya Adachi; Adam Langlois; Pierre D. Harvey; Li Liu; Wai-Yeung Wong; Wai-Kwok Wong; Xunjin Zhu; Journal of Materials Chemistry C 3 (2015) 138–146; doi:10.1039/C4TC01885K

data_7233959
_publ_section_title
;
 Phosphorescent Cu(I) complexes based on bis(pyrazol-1-yl-methyl)-pyridine
 derivatives for organic light-emitting diodes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              138
_journal_page_last               146
_journal_paper_doi               10.1039/C4TC01885K
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C55 H44 B Cu F4 N5 P'
_chemical_formula_weight         956.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                117.544(19)
_cell_angle_beta                 99.86(3)
_cell_angle_gamma                95.08(3)
_cell_formula_units_Z            2
_cell_length_a                   13.96(4)
_cell_length_b                   14.57(2)
_cell_length_c                   14.67(2)
_cell_measurement_reflns_used    1557
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.77
_cell_measurement_theta_min      2.28
_cell_volume                     2558(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1698
_diffrn_reflns_av_sigmaI/netI    0.2831
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26111
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.8531
_exptl_absorpt_correction_T_min  0.8410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9012
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.834
_refine_ls_R_factor_all          0.1926
_refine_ls_R_factor_gt           0.0964
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2268
_refine_ls_wR_factor_ref         0.2854
_reflns_number_gt                3605
_reflns_number_total             9012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000004.cif
_cod_data_source_block           PCOD1000004
_cod_original_cell_volume        2559(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233959