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_7233308
_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            'C28 H15 In O8'
_chemical_formula_weight         594.22
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 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                90.00
_cell_angle_beta                 91.1550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.5673(3)
_cell_length_b                   25.7031(5)
_cell_length_c                   24.4991(4)
_cell_measurement_reflns_used    14458
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.4350
_cell_measurement_theta_min      4.5930
_cell_volume                     11059.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28789
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    3.614
_exptl_absorpt_correction_T_max  0.8689
_exptl_absorpt_correction_T_min  0.8400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         2.813
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         9631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0641
_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^)+(0.1542P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.1874
_reflns_number_gt                8060
_reflns_number_total             9631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce01076a2.cif
_cod_data_source_block           In-BTB-Ox-DEF
_cod_depositor_comments
'Adding full bibliography for 7233307--7233310.cif.'
_cod_original_sg_symbol_H-M      I2/m
_cod_database_code               7233308