Inhibition and Stabilization: Cucurbituril Induced Distinct Effects on the Schiff Base Reaction.
Gong, Wanjun; Ma, Jun; Zhao, Zhiyong; Gao, Fang; Liang, Feng; Zhang, Haijun; Liu, Simin; The Journal of organic chemistry 82 (2017) 3298–3301; doi:10.1021/acs.joc.6b02971

data_4037468
_publ_section_title
;
 Inhibition and Stabilization: Cucurbituril Induced Distinct Effects on
 the Schiff Base Reaction.
;
_journal_issue                   6
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3298
_journal_page_last               3301
_journal_paper_doi               10.1021/acs.joc.6b02971
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C154 H170 I3 K2 N86 O67'
_chemical_formula_weight         4756.65
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6277(9)
_cell_length_b                   24.7861(10)
_cell_length_c                   39.6556(19)
_cell_measurement_reflns_used    3675
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      53.31
_cell_measurement_theta_min      2.58
_cell_volume                     23223.8(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1447
_diffrn_reflns_av_unetI/netI     0.2964
_diffrn_reflns_Laue_measured_fraction_full 0.876
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            68546
_diffrn_reflns_point_group_measured_fraction_full 0.781
_diffrn_reflns_point_group_measured_fraction_max 0.781
_diffrn_reflns_theta_full        67.498
_diffrn_reflns_theta_max         67.498
_diffrn_reflns_theta_min         2.102
_exptl_absorpt_coefficient_mu    4.308
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       block
_exptl_crystal_F_000             9716
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.475
_refine_diff_density_min         -2.285
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details
; 
 Classical Flack method preferred over Parsons because s.u. lower. 
;
_refine_ls_abs_structure_Flack   0.084(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2809
_refine_ls_number_reflns         32691
_refine_ls_number_restraints     962
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1812
_refine_ls_R_factor_gt           0.1375
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1523P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3117
_refine_ls_wR_factor_ref         0.3548
_reflns_Friedel_coverage         0.673
_reflns_Friedel_fraction_full    0.673
_reflns_Friedel_fraction_max     0.673
_reflns_number_gt                16138
_reflns_number_total             32691
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo6b02971_si_002.cif
_cod_data_source_block           cu_60412a
_cod_database_code               4037468
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.437
_shelx_estimated_absorpt_t_max   0.584
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              84343
_shelx_hkl_checksum              70161