Diboron and Triboron Compounds Based on Linear and Star-Shaped Conjugated Ligands with 8-Hydroxyquinolate Functionality: Impact of Intermolecular Interaction and Boron Coordination on Luminescence
Yi Cui; Suning Wang; Journal of Organic Chemistry 71 (2006) 6485–6496; doi:10.1021/jo060841+

data_4021894
_publ_section_title
;
 Diboron and Triboron Compounds Based on Linear and Star-Shaped
 Conjugated Ligands with 8-Hydroxyquinolate Functionality: Impact of
 Intermolecular Interaction and Boron Coordination on Luminescence
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6485
_journal_page_last               6496
_journal_paper_doi               10.1021/jo060841+
_journal_volume                  71
_journal_year                    2006
_chemical_formula_sum            'C56.5 H41.5 Cl7.5 N3 O3'
_chemical_formula_weight         1076.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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           SHELXL-97
_cell_angle_alpha                104.016(7)
_cell_angle_beta                 102.524(6)
_cell_angle_gamma                103.065(6)
_cell_formula_units_Z            2
_cell_length_a                   12.403(4)
_cell_length_b                   13.052(4)
_cell_length_c                   18.606(6)
_cell_measurement_temperature    296(2)
_cell_volume                     2726.6(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.1128
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19308
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.761
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         12310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.761
_refine_ls_R_factor_all          0.1836
_refine_ls_R_factor_gt           0.0791
_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^)+(0.1200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2263
_reflns_number_gt                3814
_reflns_number_total             12310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo060841+si20060620_050908.cif
_cod_original_formula_sum        'C56.50 H41.50 Cl7.50 N3 O3'
_cod_database_code               4021894