Controlling the rate of shuttling motions in [2]rotaxanes by electrostatic interactions: a cation as solvent-tunable brake.
Ghosh, Pradyut; Federwisch, Guido; Kogej, Michael; Schalley, Christoph A.; Haase, Detlev; Saak, Wolfgang; Lützen, Arne; Gschwind, Ruth M.; Organic & biomolecular chemistry 3 (2005) 2691–2700; doi:10.1039/b506756a

data_7150221
_publ_section_title
;
 Controlling the rate of shuttling motions in [2]rotaxanes by
 electrostatic interactions: a cation as solvent-tunable brake.
;
_journal_issue                   15
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2691
_journal_page_last               2700
_journal_paper_doi               10.1039/b506756a
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C120 H138 N8 O17'
_chemical_formula_weight         1964.38
_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                102.373(5)
_cell_angle_beta                 91.482(5)
_cell_angle_gamma                107.245(5)
_cell_formula_units_Z            2
_cell_length_a                   14.9686(5)
_cell_length_b                   17.0315(8)
_cell_length_c                   24.6488(11)
_cell_measurement_temperature    193(2)
_cell_volume                     5835.1(5)
_computing_cell_refinement       'IPDS (Stoe, 1999)'
_computing_data_collection       'IPDS (Stoe, 1999)'
_computing_data_reduction        'XRED (Stoe, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Stoe IPDS'
_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  0.0871
_diffrn_reflns_av_sigmaI/netI    0.1104
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            72811
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9845
_exptl_absorpt_correction_T_min  0.9637
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       quader
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.175
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1086
_refine_ls_number_reflns         21332
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.2041
_refine_ls_R_factor_gt           0.1215
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3191
_refine_ls_wR_factor_ref         0.3678
_reflns_number_gt                9109
_reflns_number_total             21332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506756a.txt
_cod_data_source_block           MEOROT
_cod_original_cell_volume        5835.1(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150221