Introduction of Clutch Function into a Molecular Gear System by Silane-Silicate Interconversion
Wataru Setaka; Takayoshi Nirengi; Chizuko Kabuto; Mitsuo Kira; Journal of the American Chemical Society 130 (2008) 15762–15763; doi:10.1021/ja805777p

data_4108716
_publ_section_title
;
 Introduction of Clutch Function into a Molecular Gear System by
 Silane-Silicate Interconversion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15762
_journal_page_last               15763
_journal_paper_doi               10.1021/ja805777p
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C56 H58 Cl4 F3 K O6 Si'
_chemical_formula_weight         1093.01
_chemical_name_common            Trifluorobistryptycilsilicate
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.461(3)
_cell_length_b                   18.925(5)
_cell_length_c                   22.839(6)
_cell_measurement_temperature    90(2)
_cell_volume                     5386(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25185
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_correction_T_min  0.8046
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.413
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.15(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         12234
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0919P)^2^+6.3440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1993
_refine_ls_wR_factor_ref         0.2175
_reflns_number_gt                9182
_reflns_number_total             12234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805777p_si_003.cif
_cod_data_source_block           compound2
_cod_database_code               4108716