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_4115957
_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            'C126 H132 N48 O36 Pd6'
_chemical_formula_weight         3533.20
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.079(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.182(7)
_cell_length_b                   36.508(13)
_cell_length_c                   25.441(9)
_cell_measurement_temperature    193(2)
_cell_volume                     18456(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.1353
_diffrn_reflns_av_sigmaI/netI    0.1261
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            75108
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.9093
_exptl_absorpt_correction_T_min  0.8817
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             7152
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.459
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.558
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2170
_refine_ls_number_reflns         31272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.558
_refine_ls_R_factor_all          0.2554
_refine_ls_R_factor_gt           0.1471
_refine_ls_shift/su_max          3.725
_refine_ls_shift/su_mean         0.422
_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          0.3220
_refine_ls_wR_factor_ref         0.3508
_reflns_number_gt                14234
_reflns_number_total             31272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja994014k_2.cif
_cod_data_source_block           bk65ku
_cod_database_code               4115957