Self-assembly of diphenyltin(iv) and tris-dithiocarbamate ligands to racemic trinuclear cavitands and capsules
Reyes-Martínez, Reyna; García, Patricia García y; López-Cardoso, Marcela; Höpfl, Herbert; Tlahuext, Hugo; Dalton Transactions  (2008) 6624–6627; doi:10.1039/b811768n

data_7004757
_publ_section_title
;
 Self-assembly of diphenyltin(iv) and tris-dithiocarbamate ligands to
 racemic trinuclear cavitands and capsules
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              6624
_journal_page_last               6627
_journal_paper_doi               10.1039/b811768n
_journal_year                    2008
_chemical_formula_moiety         'C48 H51 Cl3 N4 S6 Sn3'
_chemical_formula_sum            'C48 H51 Cl3 N4 S6 Sn3'
_chemical_formula_weight         1338.71
_chemical_melting_point          457.5
_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
_audit_update_record
;
2008-06-10 # Formatted by publCIF
;
_cell_angle_alpha                115.0290(10)
_cell_angle_beta                 103.7920(10)
_cell_angle_gamma                90.0190(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0012(6)
_cell_length_b                   17.2313(10)
_cell_length_c                   18.2621(10)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.30
_cell_volume                     2751.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26606
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    1.761
_exptl_absorpt_correction_T_max  0.8034
_exptl_absorpt_correction_T_min  0.4731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         9651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0931
_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^)+(0.0681P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                7263
_reflns_number_total             9651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811768n.txt
_cod_data_source_block           marczehm
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004757