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_4023634
_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            'C118 H120 N9 O16.5'
_chemical_formula_weight         1928.23
_chemical_name_common            cavitand
_chemical_name_systematic
;
 ?
;
_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                91.827(3)
_cell_angle_beta                 107.458(3)
_cell_angle_gamma                114.319(3)
_cell_formula_units_Z            2
_cell_length_a                   15.501(2)
_cell_length_b                   18.249(3)
_cell_length_c                   22.303(3)
_cell_measurement_temperature    173(2)
_cell_volume                     5396.1(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.877
_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  0.0857
_diffrn_reflns_av_sigmaI/netI    0.1566
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45346
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2046
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1287
_refine_ls_number_reflns         22927
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.2204
_refine_ls_R_factor_gt           0.1339
_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^)+(0.1702P)^2^+9.6010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3283
_refine_ls_wR_factor_ref         0.3855
_reflns_number_gt                11687
_reflns_number_total             22927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8008534_si_002_1.cif
_cod_data_source_block           pb552lt
_cod_original_formula_sum        'C118 H120 N9 O16.50'
_cod_database_code               4023634