Nanocage-Based In<sup>III</sup>{Tb<sup>III</sup>}<sub>2</sub>-Organic Framework Featuring Lotus-Shaped Channels for Highly Efficient CO<sub>2</sub> Fixation and I<sub>2</sub> Capture.
Chen, Hongtai; Fan, Liming; Zhang, Xiutang; Ma, Lufang; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c07061

data_4517740
_publ_section_title
;
 Nanocage-Based In<sup>III</sup>{Tb<sup>III</sup>}<sub>2</sub>-Organic
 Framework Featuring Lotus-Shaped Channels for Highly Efficient
 CO<sub>2</sub> Fixation and I<sub>2</sub> Capture.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c07061
_journal_year                    2020
_chemical_formula_sum            'C58 H24 In N2 O24 Tb2'
_chemical_formula_weight         1565.45
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 101.962(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.661(4)
_cell_length_b                   23.359(4)
_cell_length_c                   21.359(3)
_cell_measurement_temperature    150(2)
_cell_volume                     9108(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39669
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_max  0.7958
_exptl_absorpt_correction_T_min  0.6560
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3028
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.785
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         8006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0655
_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^)+(0.1680P)^2^+169.6848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2312
_refine_ls_wR_factor_ref         0.2432
_reflns_number_gt                6887
_reflns_number_total             8006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am0c07061_si_002.cif
_cod_data_source_block           m1383_0m_a
_cod_database_code               4517740