Influence of Anions in Silver Supramolecular Frameworks: Structural Characteristics and Sorption Properties.
Irene Bassanetti; Francesco Mezzadri; Angiolina Comotti; Piero Sozzani; Marcello Gennari; Gianluca Calestani; Luciano Marchiò; Journal of the American Chemical Society 134 (2012) 9142–9145; doi:10.1021/ja303940d

data_4118036
_publ_section_title
;
 Influence of Anions in Silver Supramolecular Frameworks: Structural
 Characteristics and Sorption Properties.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9142
_journal_page_last               9145
_journal_paper_doi               10.1021/ja303940d
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C138 H144 Ag6 B6 F24 N24 S6, 12(C H2 Cl2)'
_chemical_formula_sum            'C150 H168 Ag6 B6 Cl24 F24 N24 S6'
_chemical_formula_weight         4518.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           203
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   42.382(2)
_cell_length_b                   42.382(2)
_cell_length_c                   42.382(2)
_cell_measurement_reflns_used    47123
_cell_measurement_temperature    205(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      1.36
_cell_volume                     76128(6)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir97
_diffrn_ambient_temperature      205(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       'theta & omega scan'
_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  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            222427
_diffrn_reflns_theta_full        27.02
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             36288
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_platon_squeeze_details
;
;
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6956
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0565P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                4053
_reflns_number_total             6956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303940d_si_002.cif
_cod_data_source_block           ib127
_cod_original_sg_symbol_H-M      'F d -3'
_cod_database_code               4118036