Electrostatic Kinetic Barriers in the Threading/Dethreading Motion of a Rotaxane-like Complex.
Carrasco-Ruiz, Anayeli; Tiburcio, Jorge; Organic letters 17 (2015) 1858–1861; doi:10.1021/acs.orglett.5b00530

data_1520298
_publ_section_title
;
 Electrostatic Kinetic Barriers in the Threading/Dethreading Motion of a
 Rotaxane-like Complex.
;
_journal_issue                   8
_journal_name_full               'Organic letters'
_journal_page_first              1858
_journal_page_last               1861
_journal_paper_doi               10.1021/acs.orglett.5b00530
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C24 H30 O14 S2, C28 H28 N4 O4, 14 (H 2O)'
_chemical_formula_sum            'C52 H86 N4 O32 S2'
_chemical_formula_weight         1343.37
_chemical_name_common            'Pseudorotaxane propionate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.3390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8381(3)
_cell_length_b                   23.4128(6)
_cell_length_c                   11.8991(4)
_cell_measurement_reflns_used    13840
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      2.037
_cell_volume                     3148.12(16)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
HKL Denzo and Scalepack(Otwinowski & Minor 1997
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.1402
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13794
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.98474
_exptl_absorpt_correction_T_min  0.95095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6874
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.2381
_refine_ls_R_factor_gt           0.1216
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1783P)^2^+2.1115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3136
_refine_ls_wR_factor_ref         0.3745
_reflns_number_gt                2995
_reflns_number_total             6874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5b00530_si_002.cif
_cod_data_source_block           jtk82
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1520298