Nor-Seco-Cucurbit[10]uril Exhibits Homotropic Allosterism
Wei-Hao Huang; Simin Liu; Peter Y. Zavalij; Lyle Isaacs; Journal of the American Chemical Society 128 (2006) 14744–14745; doi:10.1021/ja064776x

data_4111078
_publ_section_title
;
 Nor-Seco-Cucurbit[10]uril Exhibits Homotropic Allosterism
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14744
_journal_page_last               14745
_journal_paper_doi               10.1021/ja064776x
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety
'(C58 H60 N40 O20), (C6 H9 N2)2, I2, (H2 O)22.78'
_chemical_formula_structural     '[(C58H60N40O20)<(NH2C6H4NH3)2]I2(H2O)22.78'
_chemical_formula_sum            'C70 H123.56 I2 N44 O42.78'
_chemical_formula_weight         2519.97
_chemical_name_common            CB5+CB5
_chemical_name_systematic
;
CB5+CB5
;
_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 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.7440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3614(6)
_cell_length_b                   21.3847(11)
_cell_length_c                   19.3817(10)
_cell_measurement_reflns_used    8401
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.2
_cell_volume                     5097.7(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XSHEL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      606,606,281
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0177024
_diffrn_orient_matrix_UB_12      0.0248151
_diffrn_orient_matrix_UB_13      0.0411463
_diffrn_orient_matrix_UB_21      -0.0352147
_diffrn_orient_matrix_UB_22      0.0327155
_diffrn_orient_matrix_UB_23      -0.0315533
_diffrn_orient_matrix_UB_31      -0.0711101
_diffrn_orient_matrix_UB_32      -0.0223718
_diffrn_orient_matrix_UB_33      -0.0005498
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36913
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.11
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    not_measure
_exptl_crystal_description       prism
_exptl_crystal_F_000             2600
_exptl_crystal_id                'Isaacs/Huang 119 PDA KI'
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.930
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         11123
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.02P)^2^+10.02P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                9258
_reflns_number_total             11123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja064776xsi20060705_010650.cif
_cod_data_source_block           1313
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4111078
_diffrn_measurement_total_frames-ccd 1493
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    4.958
_diffrn_measurement_frame_time-ccd 23
_diffrn_measurement_total_time-ccd 12.50
_diffrn_measurement_frame_size-ccd 512