Chemically controlled self-assembly of [2]pseudorotaxanes based on 1,2-bis(benzimidazolium)ethane cations and 24-crown-8 macrocycles.
Castillo, Dolores; Astudillo, Pablo; Mares, Jennifer; González, Felipe J; Vela, Alberto; Tiburcio, Jorge; Organic & biomolecular chemistry 5 (2007) 2252–2256; doi:10.1039/b707211b

data_7151138
_publ_section_title
;
 Chemically controlled self-assembly of [2]pseudorotaxanes based on
 1,2-bis(benzimidazolium)ethane cations and 24-crown-8 macrocycles.
;
_journal_issue                   14
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2252
_journal_page_last               2256
_journal_paper_doi               10.1039/b707211b
_journal_volume                  5
_journal_year                    2007
_chemical_formula_sum            'C42 H54 B2 F8 N6 O12'
_chemical_formula_weight         1008.53
_chemical_name_common            (2)Pseudorotaxane_CH3NO2
_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                81.660(2)
_cell_angle_beta                 79.9280(10)
_cell_angle_gamma                77.557(2)
_cell_formula_units_Z            1
_cell_length_a                   8.9189(3)
_cell_length_b                   11.0803(4)
_cell_length_c                   12.0622(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1138.93(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0793
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11329
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         6.07
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.9899
_exptl_absorpt_correction_T_min  0.9592
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0608
_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^)+(0.0503P)^2^+1.5445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1575
_reflns_number_gt                2690
_reflns_number_total             3870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707211b.txt
_cod_data_source_block           jtk007
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7151138