Tuning of the optical properties and Lewis acidity of dibenzopnictogenaborins by modification on bridging main group elements.
Agou, Tomohiro; Kobayashi, Junji; Kawashima, Takayuki; Inorganic chemistry 45 (2006) 9137–9144; doi:10.1021/ic061055q

data_4350514
_publ_section_title
;
 Tuning of the optical properties and Lewis acidity of
 dibenzopnictogenaborins by modification on bridging main group elements.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9137
_journal_page_last               9144
_journal_paper_doi               10.1021/ic061055q
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C27.5 H26 B O0.5 P S'
_chemical_formula_weight         438.32
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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                86.360(8)
_cell_angle_beta                 81.222(8)
_cell_angle_gamma                75.856(7)
_cell_formula_units_Z            4
_cell_length_a                   9.304(2)
_cell_length_b                   14.747(4)
_cell_length_c                   17.336(5)
_cell_measurement_temperature    120(2)
_cell_volume                     2278.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17486
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.9144
_exptl_absorpt_correction_T_min  0.9144
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         9887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+1.1661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                8695
_reflns_number_total             9887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061055qsi20060613_040259.cif
_cod_data_source_block           pbsulf
_cod_original_cell_volume        2278.5(10)
_cod_original_formula_sum        'C27.50 H26 B O0.50 P S'
_cod_database_code               4350514