Dinuclear Cu(I) Complexes of 1,2,4,5-Tetra(7-azaindolyl)benzene: Persistent 3-Coordinate Geometry, Luminescence, and Reactivity
Zhao, Shu-Bin; Wang, Rui-Yao; Wang, Suning; Inorganic Chemistry 45 (2006) 5830–5840; doi:10.1021/ic060237h

data_4332318
_publ_section_title
;
 Dinuclear Cu(I) Complexes of 1,2,4,5-Tetra(7-azaindolyl)benzene:&#x00A0;
 Persistent 3-Coordinate Geometry, Luminescence, and Reactivity
;
_journal_issue                   15
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5830
_journal_page_last               5840
_journal_paper_doi               10.1021/ic060237h
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C45 H36 B2 Cu2 F8 N10'
_chemical_formula_weight         1017.54
_chemical_name_systematic
; 
 ? 
;
_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                 99.223(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3948(19)
_cell_length_b                   14.034(3)
_cell_length_c                   18.518(4)
_cell_measurement_temperature    180(2)
_cell_volume                     2153.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11772
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0621
_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^)+(0.0700P)^2^+2.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                2924
_reflns_number_total             4925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060237hsup1.cif
_cod_data_source_block           zsb151/Cu2(ttab)(MeCN)2(BF4)2/toluene
_cod_original_cell_volume        2153.4(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4332318