Fine-tuning of boron complexes with cage-shaped ligand geometry: rational design of triphenolic ligand as a template for structure control.
Yasuda, Makoto; Yoshioka, Sachiko; Nakajima, Hideto; Chiba, Kouji; Baba, Akio; Organic letters 10 (2008) 929–932; doi:10.1021/ol7030944

data_1504557
_publ_section_title
;
 Fine-tuning of boron complexes with cage-shaped ligand geometry: rational
 design of triphenolic ligand as a template for structure control.
;
_journal_issue                   5
_journal_name_full               'Organic letters'
_journal_page_first              929
_journal_page_last               932
_journal_paper_doi               10.1021/ol7030944
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C27 H26 B N O3 Si '
_chemical_formula_sum            'C27 H26 B N O3 Si'
_chemical_formula_weight         451.40
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   9.1369(3)
_cell_length_b                   20.4629(5)
_cell_length_c                   25.7290(6)
_cell_measurement_reflns_used    36696
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      3.1
_cell_volume                     4810.5(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            89471
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     324
_refine_ls_number_reflns         2402
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0013Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                2385
_reflns_number_total             7305
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol7030944-file005.cif
_cod_data_source_block           '_s-421-061221'
_cod_original_formula_sum        'C27 H26 B N O3 Si '
_cod_database_code               1504557