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_1504555
_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         'C28 H25 B Cl6 O5 Si '
_chemical_formula_sum            'C28 H25 B Cl6 O5 Si'
_chemical_formula_weight         693.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.020(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.7774(13)
_cell_length_b                   18.6212(18)
_cell_length_c                   14.6414(17)
_cell_measurement_reflns_used    11348
_cell_measurement_temperature    273.1
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      3.1
_cell_volume                     3293.4(6)
_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 5.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.130
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40786
_diffrn_reflns_theta_full        30.48
_diffrn_reflns_theta_max         30.48
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.28
_refine_diff_density_min         -2.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     395
_refine_ls_number_reflns         9556
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0111Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2471
_reflns_number_gt                9556
_reflns_number_total             9988
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol7030944-file003.cif
_cod_data_source_block           '_s-452-070118'
_cod_original_cell_volume        3293.5(6)
_cod_original_formula_sum        'C28 H25 B Cl6 O5 Si '
_cod_database_code               1504555