Assembly Modulation by Adjusting Countercharges of Heterobimetallic Supramolecular Polymers Composed of Tris(spiroborate) Twin Bowls
Hiroshi Danjo; Kadzuya Hirata; Masanori Noda; Susumu Uchiyama; Kiichi Fukui; Masatoshi Kawahata; Isao Azumaya; Kentaro Yamaguchi; Toshifumi Miyazawa; Journal of the American Chemical Society 132 (2010) 15556–15558; doi:10.1021/ja1084964

data_4103471
_publ_contact_author_address
;Department of Chemistry
Faculty of Science and Technology
Konan University
Okamoto Higashinada Kobe 6588501 Japan
;
_publ_contact_author_email       danjo@konan-u.ac.jp
_publ_contact_author_fax         81(78)4352539
_publ_contact_author_name        'Hiroshi Danjo'
_publ_contact_author_phone       81(78)4352502
_publ_section_title
;
 Assembly Modulation by Adjusting Countercharges of Heterobimetallic
 Supramolecular Polymers Composed of Tris(spiroborate) Twin Bowls
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15556
_journal_page_last               15558
_journal_paper_doi               10.1021/ja1084964
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C157 H153 B6 Ba2 N13 O35'
_chemical_formula_weight         3121.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_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                84.767(1)
_cell_angle_beta                 79.563(1)
_cell_angle_gamma                70.997(1)
_cell_formula_units_Z            1
_cell_length_a                   14.1442(10)
_cell_length_b                   15.7549(11)
_cell_length_c                   18.3915(13)
_cell_measurement_reflns_used    7375
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.20
_cell_volume                     3808.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker APEX II CCD Area Detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0118
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       17
_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       -22
_diffrn_reflns_number            37829
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         8.474
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1910
_refine_ls_number_reflns         28929
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          6.124
_refine_ls_shift/su_mean         0.113
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1346P)^2^+8.0342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.1867
_reflns_number_gt                26388
_reflns_number_total             28929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1084964_si_003.cif
_cod_data_source_block           a0802231dan
_cod_database_code               4103471