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_4114046
_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            'C58 H110 I3 O0.5 P6 Pt3'
_chemical_formula_weight         1967.25
_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                 104.2911(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2666(3)
_cell_length_b                   22.8050(4)
_cell_length_c                   19.3648(2)
_cell_measurement_temperature    200(1)
_cell_volume                     7389.2(2)
_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 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega 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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28805
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    7.081
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_description       prism
_exptl_crystal_F_000             3780
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.322
_refine_diff_density_min         -2.800
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.00010(2)
_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   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         20869
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+47.5684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                15448
_reflns_number_total             20869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja030209n_1.cif
_cod_data_source_block           compound4_manuscript_number_JA030209N
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C58 H110 I3 O0.50 P6 Pt3'
_cod_database_code               4114046