Mechanism of the Conversion of Inverted CB[6] to CB[6]
Simin Liu; Kimoon Kim; Lyle Isaacs; Journal of Organic Chemistry 72 (2007) 6840–6847; doi:10.1021/jo071034t

data_4024142
_publ_section_title
;
 Mechanism of the Conversion of Inverted CB[6] to CB[6]
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6840
_journal_page_last               6847
_journal_paper_doi               10.1021/jo071034t
_journal_volume                  72
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C36 H36 N24 O12, H3 O, 8.7(H2 O), Cl'
_chemical_formula_sum            'C36 H56.4 Cl N24 O21.7'
_chemical_formula_weight         1208.10
_chemical_name_common            inv-CB6
_chemical_name_systematic
;
inv-CB6
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 104.923(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.434(2)
_cell_length_b                   16.122(3)
_cell_length_c                   12.667(2)
_cell_measurement_reflns_used    2697
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      2.4
_cell_volume                     2453.6(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Platon (Spek, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      NFRAMES=606,268
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0002574
_diffrn_orient_matrix_UB_12      -0.0150860
_diffrn_orient_matrix_UB_13      0.0766331
_diffrn_orient_matrix_UB_21      -0.0827190
_diffrn_orient_matrix_UB_22      -0.0065949
_diffrn_orient_matrix_UB_23      -0.0227808
_diffrn_orient_matrix_UB_31      0.0090906
_diffrn_orient_matrix_UB_32      -0.0597944
_diffrn_orient_matrix_UB_33      -0.0167909
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8493
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.41
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       plate
_exptl_crystal_F_000             1262
_exptl_crystal_id                'Iscaas @ d=4.9 cm'
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   0.13(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         7318
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.061P)^2^+0.96P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1129
_reflns_Friedel_coverage         0.687
_reflns_number_gt                5794
_reflns_number_total             7318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo071034t-File001.cif
_cod_data_source_block           1237
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C36 H56.40 Cl N24 O21.70'
_cod_database_code               4024142
_diffrn_measurement_total_frames-ccd 874
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    4.9
_diffrn_measurement_frame_time-ccd 45
_diffrn_measurement_total_time-ccd 12.7
_diffrn_measurement_frame_size-ccd 512