Guest-Encapsulation Properties of a Self-Assembled Capsule by Dynamic Boronic Ester Bonds
Naoki Nishimura; Kenji Yoza; Kenji Kobayashi; Journal of the American Chemical Society 132 (2010) 777–790; doi:10.1021/ja9084918

data_4101789
_publ_section_title
;
 Guest-Encapsulation Properties of a Self-Assembled Capsule by Dynamic
 Boronic Ester Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              777
_journal_page_last               790
_journal_paper_doi               10.1021/ja9084918
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C136 H115 B4 O18'
_chemical_formula_weight         2080.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   '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                76.646(2)
_cell_angle_beta                 86.741(2)
_cell_angle_gamma                67.404(2)
_cell_formula_units_Z            2
_cell_length_a                   15.453(2)
_cell_length_b                   16.161(2)
_cell_length_c                   24.311(3)
_cell_measurement_reflns_used    4579
_cell_measurement_temperature    100
_cell_measurement_theta_max      19.57
_cell_measurement_theta_min      2.20
_cell_volume                     5450.3(12)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42094
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9984
_exptl_absorpt_correction_T_min  0.9765
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2190
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1775
_refine_ls_number_reflns         14186
_refine_ls_number_restraints     2215
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1083P)^2^+13.2912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2146
_refine_ls_wR_factor_ref         0.2622
_reflns_number_gt                8232
_reflns_number_total             14186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9084918_si_002.cif
_cod_data_source_block           p-1
_cod_original_cell_volume        5450.6(13)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4101789