Applying the Oligomer Approach to Luminescent Conjugated Organoboranes
Pangkuan Chen; Roger A. Lalancette; Frieder Jäkle; Journal of the American Chemical Society 133 (2011) 8802–8805; doi:10.1021/ja201436a

data_4106234
_publ_section_title
;
 Applying the Oligomer Approach to Luminescent Conjugated Organoboranes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8802
_journal_page_last               8805
_journal_paper_doi               10.1021/ja201436a
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C75 H82 B4 Br4, 2(C6 H14)'
_chemical_formula_sum            'C87 H110 B4 Br4'
_chemical_formula_weight         1518.63
_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                85.226(1)
_cell_angle_beta                 89.140(1)
_cell_angle_gamma                68.436(1)
_cell_formula_units_Z            2
_cell_length_a                   12.6363(3)
_cell_length_b                   16.8630(4)
_cell_length_c                   21.4921(5)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.19
_cell_measurement_theta_min      3.36
_cell_volume                     4243.75(18)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008b)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14057
_diffrn_reflns_theta_full        67.41
_diffrn_reflns_theta_max         67.41
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.604
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.519
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
PLATON found voids equal to 60 electrons per cell
;
_refine_diff_density_max         1.79
_refine_diff_density_min         -0.49
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         14057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+2.9317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.125
_refine_ls_wR_factor_ref         0.129
_reflns_number_gt                12267
_reflns_number_total             14057
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja201436a_si_002.cif
_cod_data_source_block           trimer
_cod_original_cell_volume        4243.75(17)
_cod_database_code               4106234