Bis(benzimidazolium) axles and crown ether wheels: a versatile templating pair for the formation of [2]rotaxane molecular shuttles
Zhu, Kelong; Vukotic, V. Nicholas; Noujeim, Nadim; Loeb, Stephen J.; Chemical Science 3 (2012) 3265–; doi:10.1039/c2sc20986a

data_1515245
_publ_section_title
;
 Bis(benzimidazolium) axles and crown ether wheels: a versatile templating
 pair for the formation of [2]rotaxane molecular shuttles
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              3265
_journal_paper_doi               10.1039/c2sc20986a
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C89 H111 B2 F8 N9 O18'
_chemical_formula_weight         1768.49
_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                100.333(2)
_cell_angle_beta                 92.296(2)
_cell_angle_gamma                91.691(2)
_cell_formula_units_Z            1
_cell_length_a                   14.951(3)
_cell_length_b                   16.589(3)
_cell_length_c                   9.3553(16)
_cell_measurement_reflns_used    463
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.88
_cell_volume                     2279.3(7)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-I 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
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20664
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9735
_exptl_absorpt_correction_T_min  0.9545
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         7969
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0985
_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^)+(0.1489P)^2^+4.2121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2636
_refine_ls_wR_factor_ref         0.2861
_reflns_number_gt                5945
_reflns_number_total             7969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20986a.txt
_cod_data_source_block           kz68a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1515245