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_4325163
_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            'C30 H36 N6 S12'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.163(9)
_cell_angle_beta                 77.511(9)
_cell_angle_gamma                84.535(9)
_cell_formula_units_Z            1
_cell_length_a                   9.524(4)
_cell_length_b                   10.240(4)
_cell_length_c                   10.575(4)
_cell_measurement_temperature    100(2)
_cell_volume                     952.6(7)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.9928
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    contsr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0434P)^2^+0.1899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                2561
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102363y_si_002_1.cif
_cod_data_source_block           HexapodalReceptorL1
_cod_original_cell_volume        952.5(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4325163