Guest-Induced Assembly of Tetracarboxyl-Cavitand and Tetra(3-pyridyl)-Cavitand into a Heterodimeric Capsule via Hydrogen Bonds and CH-Halogen and/or CH-π Interaction: Control of the Orientation of the Encapsulated Guest
Kenji Kobayashi; Kei Ishii; Shigeru Sakamoto; Toshiaki Shirasaka; Kentaro Yamaguchi; Journal of the American Chemical Society 125 (2003) 10615–10624; doi:10.1021/ja035337q

data_4114109
_publ_contact_author_address
;
Department of Chemistry, Faculty of Science, Shizuoka University, 836 Ohya, 
Shizuoka 422-8529, Japan
;
_publ_contact_author_email       ' skkobay@ipc.shizuoka.ac.jp '
_publ_contact_author_fax         ' +81-54-238-4933 '
_publ_contact_author_name        ' Kenji Kobayashi'
_publ_contact_author_phone       ' +81-54-238-4933 '
_publ_section_title
;
 Guest-Induced Assembly of Tetracarboxyl-Cavitand and
 Tetra(3-pyridyl)-Cavitand into a Heterodimeric Capsule via Hydrogen Bonds
 and CH-Halogen and/or CH-\p Interaction: Control of the Orientation of
 the Encapsulated Guest
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10615
_journal_page_last               10624
_journal_paper_doi               10.1021/ja035337q
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety
'(C68 H56 O16)(C84 H68 N4 O8)6(C8 H10)(C6 H5 N O2)'
_chemical_formula_sum            'C206 H189 N5 O26'
_chemical_formula_weight         3150.78
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             'Wed Aug  8 19:19:19 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                63.99(4)
_cell_angle_beta                 75.32(5)
_cell_angle_gamma                76.08(5)
_cell_formula_units_Z            1
_cell_length_a                   12.570(3)
_cell_length_b                   19.354(4)
_cell_length_c                   21.471(5)
_cell_measurement_temperature    103.2
_cell_volume                     4491(2)
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.8687
_diffrn_measured_fraction_theta_max 0.8687
_diffrn_measurement_device_type  'Bruker CCD/Smart 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26834
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.633
_refine_ls_number_parameters     2135
_refine_ls_number_reflns         5559
_refine_ls_R_factor_gt           0.1590
_refine_ls_shift/su_max          17.1780
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                5559
_reflns_number_total             19639
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja035337qsi20030327_020059.cif
_cod_data_source_block
Heterodimeric_Capsule_p-Xylene@(Host-1b/Host-2b)_5p-Xylene_PhNO2
_cod_original_cell_volume        4490(2)
_cod_original_sg_symbol_H-M      'P 1 '
_cod_original_formula_sum        'C206 H189 N5 O26 '
_cod_database_code               4114109