Molecular Binding Behaviors between Tetrasulfonated Bis(m-phenylene)-26-crown-8 and Bispyridinium Guests in Aqueous Solution.
Chen, Ling; Zhang, Ying-Ming; Liu, Yu; The journal of physical chemistry. B 116 (2012) 9500–9506; doi:10.1021/jp305503e

data_1508266
_publ_section_title
;
 Molecular Binding Behaviors between Tetrasulfonated
 Bis(m-phenylene)-26-crown-8 and Bispyridinium Guests in Aqueous Solution.
;
_journal_issue                   31
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              9500
_journal_page_last               9506
_journal_paper_doi               10.1021/jp305503e
_journal_volume                  116
_journal_year                    2012
_chemical_formula_moiety         'C48 H80.80 N4 O32.40 S4'
_chemical_formula_sum            'C48 H80.8 N4 O32.4 S4'
_chemical_formula_weight         1360.61
_chemical_name_systematic
; 
 ? 
;
_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                 95.970(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.825(2)
_cell_length_b                   19.659(3)
_cell_length_c                   21.761(4)
_cell_measurement_reflns_used    17977
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      1.40
_cell_volume                     6307.7(17)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r2'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r2'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49613
_diffrn_reflns_theta_full        27.28
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.9665
_exptl_absorpt_correction_T_min  0.9481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.991
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         13983
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.1186
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1569P)^2^+12.9929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3113
_refine_ls_wR_factor_ref         0.3352
_reflns_number_gt                10489
_reflns_number_total             13983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp305503e_si_002.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum        'C48 H80.80 N4 O32.40 S4'
_cod_database_code               1508266