Mesomorphic [2]Rotaxanes: Sheltering Ionic Cores with Interlocking Components
Natalie D. Suhan; Stephen J. Loeb; S. Holger Eichhorn; Journal of the American Chemical Society 135 (2013) 400–408; doi:10.1021/ja309558p

data_4119158
_publ_contact_author
;
 Stephen J. Loeb
 Department of Chemistry and Biochemistry
 University of Windsor
 Windsor, Ontario, Canada
 N9B 3P4
 
;
_publ_contact_author_email       loeb@uwindsor.ca
_publ_contact_author_fax         '+ 519 973-7098 '
_publ_contact_author_phone       '+ 519 253-3000 ext 3529'
_publ_section_title
;
 Mesomorphic [2]Rotaxanes: Sheltering Ionic Cores with Interlocking
 Components
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              400
_journal_page_last               408
_journal_paper_doi               10.1021/ja309558p
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C74 H77 F12 N5 O29 S4'
_chemical_formula_weight         1856.65
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.035(3)
_cell_angle_gamma                91.766(3)
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_cell_length_b                   16.488(4)
_cell_length_c                   20.443(5)
_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      1.5
_cell_volume                     4049.9(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-1 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38473
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.863733
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       orange
_exptl_crystal_F_000             1920
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_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.011
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     1118
_refine_ls_number_reflns         14147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0808
_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^)+(0.0929P)^2^+16.0303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2165
_refine_ls_wR_factor_ref         0.2277
_reflns_number_gt                11136
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja309558p_si_003.cif
_cod_data_source_block           NS4TT
_cod_original_cell_volume        4049.8(17)
_cod_database_code               4119158