Alternating Hydrophilic and Hydrophobic Pockets in the Channel Structures of Organostannoxane Prismanes: Preferential Confinement of Guest Molecules
Vadapalli Chandrasekhar; Pakkirisamy Thilagar; James F. Bickley; Alexander Steiner; Journal of the American Chemical Society 127 (2005) 11556–11557; doi:10.1021/ja052776b

data_4111871
_publ_section_title
;
 Alternating Hydrophilic and Hydrophobic Pockets in the Channel Structures
 of Organostannoxane Prismanes: Preferential Confinement of Guest
 Molecules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11556
_journal_page_last               11557
_journal_paper_doi               10.1021/ja052776b
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C145 H151 Cl3 I6 O36 Sn6'
_chemical_formula_weight         4049.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.7641(8)
_cell_length_b                   15.7641(8)
_cell_length_c                   35.775(2)
_cell_measurement_temperature    100(2)
_cell_volume                     7699.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            40827
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    2.286
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_F_000             3956
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4607
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0408P)^2^+15.5921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                4100
_reflns_number_total             4607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja052776bsi20050707_124242.cif
_cod_data_source_block           "'compound2'"
_cod_database_code               4111871