Multiroute Synthesis of Porous Anionic Frameworks and Size-Tunable Extraframework Organic Cation-Controlled Gas Sorption Properties
Shumei Chen; Jian Zhang; Tao Wu; Pingyun Feng; Xianhui Bu; Journal of the American Chemical Society 131 (2009) 16027–16029; doi:10.1021/ja906302t

data_4105306
_publ_section_title
;
 Multiroute Synthesis of Porous Anionic Frameworks and Size-Tunable
 Extraframework Organic Cation-Controlled Gas Sorption Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16027
_journal_page_last               16029
_journal_paper_doi               10.1021/ja906302t
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C36 H0 In3 N0 O24'
_chemical_formula_weight         1160.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_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            4
_cell_length_a                   20.3878(4)
_cell_length_b                   20.3878(4)
_cell_length_c                   20.3878(4)
_cell_measurement_reflns_used    5483
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      2.83
_cell_volume                     8474.4(3)
_computing_cell_refinement       'Bruker SMART'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11482
_diffrn_reflns_theta_full        24.91
_diffrn_reflns_theta_max         24.91
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.910
_exptl_crystal_F_000             2220
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.323
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.323
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.143
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+22.7002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                1166
_reflns_number_total             1241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja906302t_si_002_7.cif
_cod_data_source_block           7
_cod_database_code               4105306