Pore Space Partition and Charge Separation in Cage-within-Cage Indium-Organic Frameworks with High CO2 Uptake
Shou-Tian Zheng; Julia T. Bu; Yufei Li; Tao Wu; Fan Zuo; Pingyun Feng; Xianhui Bu; Journal of the American Chemical Society 132 (2010) 17062–17064; doi:10.1021/ja106903p

data_4103604
_publ_section_title
;
 Pore Space Partition and Charge Separation in Cage-within-Cage
 Indium-Organic Frameworks with High CO2 Uptake
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17062
_journal_page_last               17064
_journal_paper_doi               10.1021/ja106903p
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C74 H42 In9 N O56'
_chemical_formula_weight         2874.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           217
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_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                   25.7140(13)
_cell_length_b                   25.7140(13)
_cell_length_c                   25.7140(13)
_cell_measurement_temperature    296(2)
_cell_volume                     17002.3(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8680
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.256
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5528
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(16)
_refine_ls_extinction_coef       0.00042(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1974
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0906
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1481P)^2^+72.1586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2488
_refine_ls_wR_factor_ref         0.2565
_reflns_number_gt                1739
_reflns_number_total             1974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja106903p_si_002_1.cif
_cod_data_source_block           CPM-5
_cod_database_code               4103604