Phosphorescent Cu(I) Complexes of 2-(2‘-pyridylbenzimidazolyl)benzene: Impact of Phosphine Ancillary Ligands on Electronic and Photophysical Properties of the Cu(I) Complexes
McCormick, Theresa; Jia, Wen-Li; Wang, Suning; Inorganic Chemistry 45 (2006) 147–155; doi:10.1021/ic051412h

data_4331688
_publ_section_title
;
 Phosphorescent Cu(I) Complexes of
 2-(2&#x2018;-pyridylbenzimidazolyl)benzene:&#x00A0; Impact of Phosphine
 Ancillary Ligands on Electronic and Photophysical Properties of the Cu(I)
 Complexes
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              147
_journal_page_last               155
_journal_paper_doi               10.1021/ic051412h
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C36 H28.67 B0.67 Cu0.67 F2.67 N2 P1.33'
_chemical_formula_weight         630.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 102.720(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            3
_cell_length_a                   9.961(2)
_cell_length_b                   18.067(3)
_cell_length_c                   13.206(3)
_cell_measurement_temperature    453(2)
_cell_volume                     2318.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      453(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_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    0.0957
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14005
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.597
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         7943
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0441P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                5053
_reflns_number_total             7943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051412hsup1.cif
_cod_data_source_block           tm13
_cod_original_cell_volume        2318.4(8)
_cod_database_code               4331688