Selectivity and Cooperativity in the Binding of Multiple Guests to a Pillar[5]arene-Crown Ether Fused Tricyclic Host.
Hu, Wei-Bo; Xie, Chang-Dong; Hu, Wen-Jing; Zhao, Xiao-Li; Liu, Yahu A.; Huo, Ji-Chuan; Li, Jiu-Sheng; Jiang, Biao; Wen, Ke; The Journal of organic chemistry 80 (2015) 7994–8000; doi:10.1021/acs.joc.5b01038

data_4036232
_publ_section_title
;
 Selectivity and Cooperativity in the Binding of Multiple Guests to a
 Pillar[5]arene-Crown Ether Fused Tricyclic Host.
;
_journal_issue                   16
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              7994
_journal_page_last               8000
_journal_paper_doi               10.1021/acs.joc.5b01038
_journal_volume                  80
_journal_year                    2015
_chemical_formula_sum            'C58 H60 Cl3 N2 O13'
_chemical_formula_weight         1099.43
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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                98.1920(10)
_cell_angle_beta                 94.9950(10)
_cell_angle_gamma                98.2110(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8366(4)
_cell_length_b                   13.7308(5)
_cell_length_c                   19.8398(8)
_cell_measurement_temperature    173(2)
_cell_volume                     2874.55(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33809
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.9382
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.026
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         10063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0949
_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^)+(0.1544P)^2^+5.8815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2609
_refine_ls_wR_factor_ref         0.3060
_reflns_number_gt                6301
_reflns_number_total             10063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo5b01038_si_003.cif
_cod_data_source_block           z
_cod_database_code               4036232