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_4108715
_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_moiety         'C42 H30 F2 Si, C6 H6'
_chemical_formula_sum            'C48 H36 F2 Si'
_chemical_formula_weight         678.86
_chemical_name_common            di(methyltripticil)difluorosilane
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 90.155(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.810(5)
_cell_length_b                   21.803(9)
_cell_length_c                   13.251(6)
_cell_measurement_temperature    100(2)
_cell_volume                     3412(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.912
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9286
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.9942
_exptl_absorpt_correction_T_min  0.9885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5624
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+2.5650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                3919
_reflns_number_total             5624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805777p_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        3412(2)
_cod_database_code               4108715