Synthesis, characterization, and properties of a benzofuran-based cage-shaped borate: photo activation of Lewis acid catalysts.
Konishi, Akihito; Yasunaga, Ryosuke; Chiba, Kouji; Yasuda, Makoto; Chemical communications (Cambridge, England) 52 (2016) 3348–3351; doi:10.1039/c6cc00291a

data_7118559
_publ_section_title
;
 Synthesis, characterization, and properties of a benzofuran-based
 cage-shaped borate: photo activation of Lewis acid catalysts.
;
_journal_issue                   16
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3348
_journal_page_last               3351
_journal_paper_doi               10.1039/c6cc00291a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C29 H21 B O7'
_chemical_formula_sum            'C29 H21 B O7'
_chemical_formula_weight         492.29
_chemical_name_common            'benzofuran-based cage-dhaped borate'
_chemical_name_systematic        4?THF
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-12-03 deposited with the CCDC.
2016-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.8859(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.2762(3)
_cell_length_b                   10.18060(18)
_cell_length_c                   17.0287(3)
_cell_measurement_reflns_used    21515
_cell_measurement_temperature    123
_cell_measurement_theta_max      68.21
_cell_measurement_theta_min      3.29
_cell_volume                     2327.38(8)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24040
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024.00
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.800
_exptl_crystal_size_min          0.600
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.517
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.326
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     418
_refine_ls_number_reflns         3757
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                3757
_reflns_number_total             4246
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6cc00291a2.cif
_cod_data_source_block           benzo-THF
_cod_depositor_comments          'Adding full bibliography for 7118559.cif.'
_cod_database_code               7118559