Coordination-Driven Self-Assembly of Supramolecular Cages: Heteroatom-Containing and Complementary Trigonal Prisms
Yury K. Kryschenko; S. Russell Seidel; David C. Muddiman; Angelito I. Nepomuceno; Peter J. Stang; Journal of the American Chemical Society 125 (2003) 9647–9652; doi:10.1021/ja030209n

data_4114048
_publ_section_title
;
 Coordination-Driven Self-Assembly of Supramolecular Cages:
 Heteroatom-Containing and Complementary Trigonal Prisms
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9647
_journal_page_last               9652
_journal_paper_doi               10.1021/ja030209n
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C59 H109 Cl2 F9 O10 P6 Pt3 S3 Si'
_chemical_formula_weight         2115.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 101.233(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7286(4)
_cell_length_b                   15.9567(5)
_cell_length_c                   30.9432(10)
_cell_measurement_temperature    200(1)
_cell_volume                     8585.8(4)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      200(1)
_diffrn_measured_fraction_theta_full 0.681
_diffrn_measured_fraction_theta_max 0.681
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi Scan'
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            28368
_diffrn_reflns_theta_full        32.68
_diffrn_reflns_theta_max         32.68
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        '< 2.0'
_exptl_absorpt_coefficient_mu    5.202
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       plate
_exptl_crystal_F_000             4176
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.364
_refine_diff_density_min         -1.990
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       0.00025(4)
_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   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         21468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+86.8672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1897
_reflns_number_gt                14311
_reflns_number_total             21468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja030209n_3.cif
_cod_data_source_block           compound10
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4114048