Solvent-induced framework interpenetration isomers and tuning of porosity of In-MOFs for efficient proton conduction and fluorescence sensing.
Huang, Guimei; Li, Zilian; Xing, Zhiyong; Ma, Mengxia; Fan, Chuanbin; Li, Shiming; Guo, Feng; Teng, Yuanji; Dalton transactions (Cambridge, England : 2003) 54 (2025) 11667–11675; doi:10.1039/d5dt01091h

data_7719047
_publ_section_title
;
 Solvent-induced framework interpenetration isomers and tuning of porosity
 of In-MOFs for efficient proton conduction and fluorescence sensing.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11667
_journal_page_last               11675
_journal_paper_doi               10.1039/d5dt01091h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C14 H6 In O8'
_chemical_formula_sum            'C14 H0.06 In O8'
_chemical_formula_weight         411.02
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2025-04-15 deposited with the CCDC.	2025-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   15.7171(3)
_cell_length_b                   15.7171(3)
_cell_length_c                   30.1191(15)
_cell_measurement_reflns_used    5525
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.6130
_cell_measurement_theta_min      4.9610
_cell_volume                     7440.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -44.00  27.00   0.50    3.00    --   39.82 -19.00   0.00  142
  2  \w     35.00  82.00   0.50   12.00    --  110.12 -77.00 -90.00   94
  3  \w     35.00  66.00   0.50   12.00    --  110.12 -61.00  90.00   62
  4  \w     36.00  65.00   0.50   12.00    --  110.12 -61.00 150.00   58
  5  \w    102.00 178.00   0.50   12.00    --  110.12 125.00  90.00  152
  6  \w    101.00 178.00   0.50   12.00    --  110.12  83.00-136.00  154
  7  \w    -46.00 -14.00   0.50   12.00    --  -94.50  41.00  36.00   64
  8  \w    -51.00 -25.00   0.50   12.00    --  -94.50  45.00 -60.00   52
  9  \w    -81.00 -14.00   0.50   12.00    --  -94.50 104.00  24.00  134
 10  \w    -51.00 -15.00   0.50   12.00    --  -94.50  45.00-180.00   72
 11  \w   -124.00   1.00   0.50    3.00    --  -39.82 -24.00 107.00  250
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0819779000
_diffrn_orient_matrix_UB_12      0.0384016000
_diffrn_orient_matrix_UB_13      -0.0194619000
_diffrn_orient_matrix_UB_21      0.0251077000
_diffrn_orient_matrix_UB_22      -0.0325086000
_diffrn_orient_matrix_UB_23      -0.0464926000
_diffrn_orient_matrix_UB_31      -0.0472687000
_diffrn_orient_matrix_UB_32      -0.0841442000
_diffrn_orient_matrix_UB_33      0.0090500000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            11574
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.496
_diffrn_reflns_theta_min         3.172
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.471
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             3153
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Flack x determined using 1372 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0857P)^2^+1.8102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.902
_reflns_number_gt                3352
_reflns_number_total             3600
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01091h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7719047--7719048.cif.'
_cod_original_cell_volume        7440.2(5)
_cod_database_code               7719047
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C104 H104 N104 O104 In104 '
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C7(H7), C6(H6), C11(H11)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 596 electrons were 
found in a volume of 2498\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
1[C2H6N], 1.25[H2O] per Asymmetric Unit 
which account for 600 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              28933
_shelx_hkl_checksum              54163
_shelx_fab_checksum              85100
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.579
_oxdiff_exptl_absorpt_empirical_full_min 0.718