Noncovalent Tailoring of the Binding Pocket of Self-Assembled Cages by Remote Bulky Ancillary Groups
Yu Fang; Takashi Murase; Sota Sato; Makoto Fujita; Journal of the American Chemical Society 135 (2013) 613–615; doi:10.1021/ja311373f

data_4119197
_publ_contact_author             'Makoto Fujita'
_publ_contact_author_email       mfujita@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 Noncovalent Tailoring of the Binding Pocket of Self-Assembled Cages by
 Remote Bulky Ancillary Groups
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              613
_journal_page_last               615
_journal_paper_doi               10.1021/ja311373f
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C34 H34 N6 O6 Pd'
_chemical_formula_weight         729.07
_space_group_IT_number           1
_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                71.2410(10)
_cell_angle_beta                 89.3590(10)
_cell_angle_gamma                68.9890(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5814(11)
_cell_length_b                   11.7027(11)
_cell_length_c                   14.1322(14)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.58
_cell_volume                     1681.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'focusing mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15647
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.7939
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.667
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.41(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         11448
_refine_ls_number_restraints     266
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+3.3130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                11034
_reflns_number_total             11448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja311373f_si_003.cif
_cod_data_source_block           p1
_cod_database_code               4119197