Doubly interpenetrated indium-tricarboxylate frameworks mediated by small molecules with enhanced porosity
Du, Yujing; Zhong, Li; Hu, Yue; Li, Qipeng; Qian, Jinjie; CrystEngComm 21 (2019) 5045–; doi:10.1039/C9CE01076A

data_7233309
_publ_section_title
;
 Doubly interpenetrated indium-tricarboxylate frameworks mediated by small
 molecules with enhanced porosity
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5045
_journal_paper_doi               10.1039/C9CE01076A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C66 H38 In2 N2 O16'
_chemical_formula_weight         1344.62
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-12-19 deposited with the CCDC.    2019-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.906(2)
_cell_angle_beta                 91.479(2)
_cell_angle_gamma                98.927(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0282(2)
_cell_length_b                   15.3282(3)
_cell_length_c                   26.6329(5)
_cell_measurement_reflns_used    25096
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.3530
_cell_measurement_theta_min      2.9140
_cell_volume                     3639.03(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40808
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.9728
_exptl_absorpt_correction_T_min  0.9662
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         4.269
_refine_diff_density_min         -2.051
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         12806
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0907
_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^)+(0.0712P)^2^+55.7444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2171
_refine_ls_wR_factor_ref         0.2203
_reflns_number_gt                11278
_reflns_number_total             12806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce01076a2.cif
_cod_data_source_block           In-BTB-INC
_cod_depositor_comments
'Adding full bibliography for 7233307--7233310.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233309