Ranging Correlated Motion (1.5 nm) of Two Coaxially Arranged Rotors Mediated by Helix Inversion of a Supramolecular Transmitter
Shuichi Hiraoka; Erika Okuno; Takaaki Tanaka; Motoo Shiro; Mitsuhiko Shionoya; Journal of the American Chemical Society 130 (2008) 9089–9098; doi:10.1021/ja8014583

data_4108056
_publ_contact_author_email       Shionoya@chem.s.u-tokyo.ac.jp
_publ_contact_author_fax         +81-3-5841-8061
_publ_contact_author_name        'Mitsuhiko Shionoya'
_publ_contact_author_phone       +81-3-5841-8060
_publ_section_title
;
 Ranging Correlated Motion (1.5 nm) of Two Coaxially Arranged Rotors
 Mediated by Helix Inversion of a Supramolecular Transmitter
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9089
_journal_page_last               9098
_journal_paper_doi               10.1021/ja8014583
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety
'C132 H72 Ag9 N24 O12 S12, 9(C F3 O3 S), 7(C H4 O)'
_chemical_formula_sum            'C148 H100 Ag9 F27 N24 O46 S21'
_chemical_formula_weight         5107.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2006-03-15
_audit_creation_method           'by CrystalStructure 3.7.0'
_cell_angle_alpha                89.325(3)
_cell_angle_beta                 79.310(3)
_cell_angle_gamma                63.263(3)
_cell_formula_units_Z            2
_cell_length_a                   21.2194(9)
_cell_length_b                   21.3055(8)
_cell_length_c                   24.4632(10)
_cell_measurement_reflns_used    56643
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.1
_cell_volume                     9673.3(7)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (R/MSC, Rigaku, 2005)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (R/MSC, Rigaku, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.130
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            73597
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    10.187
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5052.00
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.54
_refine_diff_density_min         -1.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     2260
_refine_ls_number_reflns         32928
_refine_ls_R_factor_gt           0.1345
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1640P)^2^+20.7430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3908
_reflns_number_gt                14083
_reflns_number_total             32928
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja8014583-file004.cif
_cod_data_source_block           '_RGK1243raplt'
_cod_original_formula_sum        'C148 H100 Ag9 F27 N24 O46 S21 '
_cod_database_code               4108056