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_4103472
_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            'C127 H131 B3 Fe K N9 O16'
_chemical_formula_weight         2166.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.907(3)
_cell_length_b                   22.538(5)
_cell_length_c                   33.355(7)
_cell_measurement_temperature    173(2)
_cell_volume                     11197(4)
_computing_cell_refinement       'HKL2000 (HKL Research)'
_computing_data_collection       'HKL2000 (HKL Research)'
_computing_data_reduction        'HKL2000 (HKL Research)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Q210 CCD Area Detector'
_diffrn_measurement_method       omega_scan
_diffrn_radiation_monochromator  Si
_diffrn_radiation_source         SPring-8
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            26354
_diffrn_reflns_theta_full        27.33
_diffrn_reflns_theta_max         27.33
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.9952
_exptl_absorpt_correction_T_min  0.9880
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.830
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1428
_refine_ls_number_reflns         26354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.958
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          2.421
_refine_ls_shift/su_mean         0.042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2400
_refine_ls_wR_factor_ref         0.2501
_reflns_number_gt                21879
_reflns_number_total             26354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1084964_si_004.cif
_cod_data_source_block           09b3dan08
_cod_database_code               4103472