Hydrophobic Assembling of a Coordination Nanobowl into a Dimeric Capsule Which Can Accommodate up to Six Large Organic Molecules
Shu-Yan Yu; Takahiro Kusukawa; Kumar Biradha; Makoto Fujita; Journal of the American Chemical Society 122 (2000) 2665–2666; doi:10.1021/ja994014k

data_4115958
_publ_section_title
;
 Hydrophobic Assembling of a Coordination Nanobowl into a Dimeric Capsule
 Which Can Accommodate up to Six Large Organic Molecules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2665
_journal_page_last               2666
_journal_paper_doi               10.1021/ja994014k
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C120 H124 N48 O36 Pd6'
_chemical_formula_weight         3453.07
_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                83.098(11)
_cell_angle_beta                 73.547(11)
_cell_angle_gamma                74.541(11)
_cell_formula_units_Z            2
_cell_length_a                   21.048(11)
_cell_length_b                   21.230(11)
_cell_length_c                   24.507(12)
_cell_measurement_temperature    293(2)
_cell_volume                     10111(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.833
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.1338
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51185
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_F_000             3488
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.374
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         40596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.374
_refine_ls_R_factor_all          0.2747
_refine_ls_R_factor_gt           0.1180
_refine_ls_shift/su_max          0.970
_refine_ls_shift/su_mean         0.043
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3124
_refine_ls_wR_factor_ref         0.3513
_reflns_number_gt                11192
_reflns_number_total             40596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja994014k_3.cif
_cod_data_source_block           yu1
_cod_database_code               4115958