Complexation of Imidazopyridine-Based Cations with a 24-Crown-8 Ether Host: [2]Pseudorotaxane and Partially Threaded Structures
Surisadai I. Moreno-Olivares; Ruy Cervantes; Jorge Tiburcio; Journal of Organic Chemistry 78 (2013) 10724–10731; doi:10.1021/jo401701m

data_4028705
_publ_contact_author_address
;Avenida IPN 2508
Colonia Zacatenco
C.P. 07360
Mexico, D.F.
Mexico
;
_publ_contact_author_email       jtiburcio@cinvestav.mx
_publ_contact_author_fax         '+52 55 57473389'
_publ_contact_author_name        'Jorge Tiburcio'
_publ_contact_author_phone       '+52 55 57473121'
_publ_section_title
;
 Complexation of Imidazopyridine-Based Cations with a 24-Crown-8 Ether
 Host: [2]Pseudorotaxane and Partially Threaded Structures
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10724
_journal_page_last               10731
_journal_paper_doi               10.1021/jo401701m
_journal_volume                  78
_journal_year                    2013
_chemical_formula_moiety         C28H26N6Br2
_chemical_formula_sum            'C29 H27 Br2 Cl3 N6'
_chemical_formula_weight         725.74
_chemical_name_common
;
1,2-bis[(3-benzyl)imidazo-pyridinium]ethane bromide
;
_chemical_name_systematic
; 
2,2'-(ethane-1,2-diyl)bis(4-benzyl-3H-imidazo[4,5-b]pyridin-4-ium) bromide
;
_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                 97.8640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9250(12)
_cell_length_b                   12.2320(12)
_cell_length_c                   25.4010(12)
_cell_measurement_reflns_used    25958
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     3054.7(5)
_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    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.785
_diffrn_measured_fraction_theta_max 0.785
_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  0.0775
_diffrn_reflns_av_sigmaI/netI    0.1381
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13014
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    2.946
_exptl_absorpt_correction_T_max  0.6264
_exptl_absorpt_correction_T_min  0.5010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1652
_refine_ls_R_factor_gt           0.0746
_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^)+(0.0802P)^2^+6.9795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.2026
_reflns_number_gt                2948
_reflns_number_total             5507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo401701m_si_003.cif
_cod_data_source_block           jtk80
_cod_database_code               4028705