Interaction Energies and Dynamics of Acid-Base Pairs Isolated in Cavitands
Byron W. Purse; Sara M. Butterfield; Pablo Ballester; Alexander Shivanyuk; Julius Rebek, Jr.; Journal of Organic Chemistry 73 (2008) 6480–6488; doi:10.1021/jo8008534

data_4023636
_publ_section_title
;
 Interaction Energies and Dynamics of Acid-Base Pairs
 Isolated in Cavitands
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6480
_journal_page_last               6488
_journal_paper_doi               10.1021/jo8008534
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C94.5 H68 Cl13.5 N8 O17'
_chemical_formula_weight         2066.14
_chemical_name_common            cavitand
_chemical_name_systematic
;
 ?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.522(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.507(3)
_cell_length_b                   31.341(8)
_cell_length_c                   26.083(6)
_cell_measurement_temperature    293(2)
_cell_volume                     10192(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_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  0.1728
_diffrn_reflns_av_sigmaI/netI    0.2431
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65261
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4226
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.0014(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.619
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         22154
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.638
_refine_ls_R_factor_all          0.4608
_refine_ls_R_factor_gt           0.3179
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6075
_refine_ls_wR_factor_ref         0.6557
_reflns_number_gt                7841
_reflns_number_total             22154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8008534_si_002_3.cif
_cod_data_source_block           pbas2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C94.50 H68 Cl13.50 N8 O17'
_cod_database_code               4023636