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_4111872
_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            'C109 H112 Cl3 O27 Sn6'
_chemical_formula_weight         2672.48
_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                86.44(2)
_cell_angle_beta                 88.20(2)
_cell_angle_gamma                64.628(17)
_cell_formula_units_Z            2
_cell_length_a                   16.387(3)
_cell_length_b                   17.701(3)
_cell_length_c                   22.903(4)
_cell_measurement_temperature    200(2)
_cell_volume                     5991(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Stoe IPDS'
_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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32304
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    1.365
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       prism
_exptl_crystal_F_000             2666
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.353
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1321
_refine_ls_number_reflns         14780
_refine_ls_number_restraints     450
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0725P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                8437
_reflns_number_total             14780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja052776bsi20050707_124302.cif
_cod_data_source_block           "'compound3'"
_cod_original_cell_volume        5990.9(18)
_cod_database_code               4111872