Mercaptothiazolinyl Functionalized Hexapodal and Tripodal Receptors on Benzene Platform: Formation of Silver Ion Assisted Hexanuclear Metallocage vs Metal-Organic Polymer
B. Nisar Ahamed; M. Arunachalam; Pradyut Ghosh; Inorganic Chemistry 50 (2011) 4772–4780; doi:10.1021/ic102363y

data_4325165
_publ_section_title
;
 Mercaptothiazolinyl Functionalized Hexapodal and Tripodal Receptors on
 Benzene Platform: Formation of Silver Ion Assisted Hexanuclear
 Metallocage vs Metal-Organic Polymer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4772
_journal_page_last               4780
_journal_paper_doi               10.1021/ic102363y
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C60 H72 Ag6 Cl6 N12 O24 S24'
_chemical_formula_weight         2974.66
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_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   26.8371(17)
_cell_length_b                   26.8371(17)
_cell_length_c                   11.2997(8)
_cell_measurement_reflns_used    2960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.43
_cell_measurement_theta_min      2.51
_cell_volume                     7048.0(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    PLATON
_computing_publication_material  'MERCURY 2.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0884
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18683
_diffrn_reflns_theta_full        23.22
_diffrn_reflns_theta_max         23.22
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    2.007
_exptl_absorpt_correction_T_max  0.9928
_exptl_absorpt_correction_T_min  0.8995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_description       'hexagonal Block'
_exptl_crystal_F_000             4428
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0691
_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^)+(0.0550P)^2^+80.4601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                1669
_reflns_number_total             2235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102363y_si_002_3.cif
_cod_data_source_block           Metallocage2
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4325165