Bis(cucurbit[6]uril) bis(hexane-1,6-diyldipyridinium) tetrabromide tridecahydrate
Xiao, Xin; Zhang, Yun-Qian; Tao, Zhu; Xue, Sai-Feng; Zhu, Qian-Jiang; Acta Crystallographica Section E 63 (2007) o389–o391; doi:10.1107/S1600536806054134

data_2211972
_publ_section_title
;
 Bis(cucurbit[6]uril) bis(hexane-1,6-diyldipyridinium) tetrabromide
 tridecahydrate
;
_journal_coeditor_code           WW2051
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o389
_journal_page_last               o391
_journal_paper_doi               10.1107/S1600536806054134
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'2C36 H36 N24 O12 , 2C16 H22 N2 2+ , 4Br - , 13H2 O'
_chemical_formula_moiety
'2C36 H36 N24 O12 , 2C16 H22 N2 2+ , 4Br - , 13H2 O'
_chemical_formula_sum            'C104 H142 Br4 N52 O37'
_chemical_formula_weight         3032.34
_chemical_name_systematic
;
bis(cucurbit[6]uril) bis(hexane-1,6-diyldipyridinium) tetrabromide
tridecahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.732(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   12.7444(6)
_cell_length_b                   20.2909(8)
_cell_length_c                   12.1950(5)
_cell_measurement_reflns_used    7483
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.67
_cell_volume                     3020.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32085
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  0.8129
_exptl_absorpt_correction_T_min  0.7615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1566
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.580
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0394P)^2^+1.9327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                6334
_reflns_number_total             7483
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2051.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211972
_cod_database_fobs_code          2211972