Directed Formation of an Organotin Sulfide Cavitand and Its Transformation into a Rugby-Ball-like Capsule
Zohreh Hassanzadeh Fard; Mohammad Reza Halvagar; Stefanie Dehnen; Journal of the American Chemical Society 132 (2010) 2848–2849; doi:10.1021/ja908917w

data_4101992
_publ_contact_author
;
Dehnen, Stefanie
Fachbereich Chemie der Philipps-Universitaet
Hans-Meerwein-Str.
D-35043 Marburg, Germany
;
_publ_contact_author_email       dehnen@chemie.uni-marburg.de
_publ_contact_author_fax         +6421-2825653
_publ_contact_author_phone       +6421-2825751
_publ_section_title
;
 Directed Formation of an Organotin Sulfide Cavitand and Its
 Transformation into a Rugby-Ball-like Capsule
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2848
_journal_page_last               2849
_journal_paper_doi               10.1021/ja908917w
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         '(C66 H90 Cl6 N12 S8 Sn8),3(C3H7NO),1.5(H2O)'
_chemical_formula_sum            'C75 H114 Cl6 N15 O4.5 S8 Sn8'
_chemical_formula_weight         2716.51
_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                 103.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.434(4)
_cell_length_b                   28.124(6)
_cell_length_c                   19.367(4)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      4.50
_cell_volume                     10314(4)
_computing_cell_refinement       'XAREA 1.38 (Stoe 2006)'
_computing_data_collection       'XAREA 1.38 (Stoe 2006)'
_computing_data_reduction        'XAREA 1.38 (Stoe 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  IPDS2T
_diffrn_measurement_method       \w
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            60776
_diffrn_reflns_theta_full        24.60
_diffrn_reflns_theta_max         24.60
_diffrn_reflns_theta_min         4.65
_exptl_absorpt_coefficient_mu    2.272
_exptl_absorpt_correction_T_max  0.643
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Red in X-Area 1.38 (Stoe 2006)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5340
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.918
_refine_diff_density_min         -1.796
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         17146
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+92.0648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                15526
_reflns_number_total             17146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja908917w_si_003.cif
_cod_data_source_block           compound2
_cod_original_formula_sum        'C75 H114 Cl6 N15 O4.50 S8 Sn8'
_cod_database_code               4101992