Dynamic Devices. Shape Switching and Substrate Binding in Ion-Controlled Nanomechanical Molecular Tweezers
Anne Petitjean; Richard G. Khoury; Nathalie Kyritsakas; Jean-Marie Lehn; Journal of the American Chemical Society 126 (2004) 6637–6647; doi:10.1021/ja031915r

data_4112597
_publ_section_title
;
 Dynamic Devices. Shape Switching and Substrate Binding in Ion-Controlled
 Nanomechanical Molecular Tweezers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6637
_journal_page_last               6647
_journal_paper_doi               10.1021/ja031915r
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C42 H27 F3 N6 O3 S'
_chemical_formula_weight         752.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                67.50
_cell_angle_beta                 74.02
_cell_angle_gamma                71.86
_cell_formula_units_Z            2
_cell_length_a                   11.161
_cell_length_b                   13.733
_cell_length_c                   14.107
_cell_measurement_temperature    100(2)
_cell_volume                     1868.091
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.1707
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12482
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.150
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.342
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.697
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         8449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.697
_refine_ls_R_factor_all          0.2789
_refine_ls_R_factor_gt           0.1739
_refine_ls_shift/su_max          2.537
_refine_ls_shift/su_mean         0.337
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3292
_refine_ls_wR_factor_ref         0.3604
_reflns_number_gt                4543
_reflns_number_total             8449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja031915rsi20031223_050945.cif
_cod_data_source_block           a
_cod_original_cell_volume        1868.2
_cod_database_code               4112597