Cuboctahedron-based indium-organic frameworks for gas sorption and selective cation exchange
Panpan; Yu; Qipeng; Li; Yue; Hu; Nannan; Liu; Lijie; Zhang; Kongzhao; Su; Jinjie; Qian; Shaoming; Huang; Maochun; Hong; Chem.Commun. 52 (2016) 7978–; doi:

data_7119482
_publ_section_title
;
 Cuboctahedron-based indium-organic frameworks for gas sorption and
 selective cation exchange
;
_journal_name_full               Chem.Commun.
_journal_page_first              7978
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C72 H40 In2 O16'
_chemical_formula_weight         1390.68
_chemical_name_systematic        InOF-9
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-05 deposited with the CCDC.
2016-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   44.874(4)
_cell_length_b                   44.874(4)
_cell_length_c                   42.074(5)
_cell_measurement_reflns_used    544
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.0065
_cell_volume                     73373(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_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  0.0977
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            190489
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.9406
_exptl_absorpt_correction_T_min  0.9265
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             12564
_exptl_crystal_preparation       'Gas sorption '
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         36908
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1217P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2533
_reflns_number_gt                18757
_reflns_number_total             36908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc03497g2.cif
_cod_data_source_block           InOF-9
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7119482