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_4103874
_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            'C252 H256 B6 Ir2 N20 O41'
_chemical_formula_weight         4670.03
_chemical_name_systematic
; 
 ? 
;
_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                67.78(8)
_cell_angle_beta                 73.26(9)
_cell_angle_gamma                68.21(8)
_cell_formula_units_Z            2
_cell_length_a                   21.698(14)
_cell_length_b                   22.607(14)
_cell_length_c                   27.010(8)
_cell_measurement_temperature    100(2)
_cell_volume                     11220(13)
_computing_cell_refinement       'CrystalClear (Rigaku)'
_computing_data_collection       'CrystalClear (Rigaku)'
_computing_data_reduction        'CrystalClear (Rigaku)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Rigaku Jupiter210 CCD Area Detector'
_diffrn_measurement_method       omega_scan
_diffrn_radiation_monochromator  Si
_diffrn_radiation_source         SPring8
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.1077
_diffrn_reflns_av_sigmaI/netI    0.1829
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29479
_diffrn_reflns_theta_full        17.79
_diffrn_reflns_theta_max         17.79
_diffrn_reflns_theta_min         0.81
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4840
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.813
_refine_diff_density_min         -2.061
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2272
_refine_ls_number_reflns         14999
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.1673
_refine_ls_R_factor_gt           0.1421
_refine_ls_shift/su_max          2.923
_refine_ls_shift/su_mean         0.049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.6010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3512
_refine_ls_wR_factor_ref         0.3921
_reflns_number_gt                9830
_reflns_number_total             14999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8071435_si_003.cif
_cod_data_source_block           08102015dan
_cod_original_cell_volume        11220(10)
_cod_database_code               4103874