Back to Back Twin Bowls of D3-Symmetric Tris(spiroborate)s for Supramolecular Chain Structures
Hiroshi Danjo; Kadzuya Hirata; Seiki Yoshigai; Isao Azumaya; Kentaro Yamaguchi; Journal of the American Chemical Society 131 (2009) 1638–1639; doi:10.1021/ja8071435

data_4103873
_publ_contact_author_address
;Department of Pharmaceutical Technology
Faculty of Pharmaceutical Sciences at Kagawa Campus
Tokushima Bunri University
Shido Sanuki Kagawa 7692193 Japan
;
_publ_contact_author_email       danjo@kph.bunri-u.ac.jp
_publ_contact_author_fax         81(87)8940181
_publ_contact_author_name        'Hiroshi Danjo'
_publ_contact_author_phone       81(87)8945111
_publ_section_title
;
 Back to Back Twin Bowls of D3-Symmetric Tris(spiroborate)s for
 Supramolecular Chain Structures
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1638
_journal_page_last               1639
_journal_paper_doi               10.1021/ja8071435
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C78 H82 B3 N7 O16'
_chemical_formula_weight         1405.94
_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                84.234(2)
_cell_angle_beta                 79.860(3)
_cell_angle_gamma                73.623(3)
_cell_formula_units_Z            2
_cell_length_a                   10.880(3)
_cell_length_b                   17.907(4)
_cell_length_c                   19.794(5)
_cell_measurement_temperature    120
_cell_volume                     3636.9(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker APEX II CCD Area Detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36147
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9867
_exptl_absorpt_correction_T_min  0.9401
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         2.210
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.534
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         14634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.534
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.1110
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3551
_refine_ls_wR_factor_ref         0.3826
_reflns_number_gt                10231
_reflns_number_total             14634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8071435_si_002.cif
_cod_data_source_block           a0802091dan
_cod_original_cell_volume        3636.8(15)
_cod_database_code               4103873