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_7719048
_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 H6 In O8'
_chemical_formula_weight         417.01
_space_group_crystal_system      tetragonal
_space_group_IT_number           125
_space_group_name_Hall           '-P 4a 2b'
_space_group_name_H-M_alt        'P 4/n b m :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-03-24
_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            8
_cell_length_a                   22.28670(10)
_cell_length_b                   22.28670(10)
_cell_length_c                   8.55500(10)
_cell_measurement_reflns_used    45661
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.0710
_cell_measurement_theta_min      2.7930
_cell_volume                     4249.24(6)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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     22.00  89.00   0.50    1.60    --   43.18  37.00 -30.00  134
  2  \w    117.00 142.00   0.50    2.20    --  109.26  94.00-138.00   50
  3  \w     90.00 177.00   0.50    2.20    --  109.26  45.00-180.00  174
  4  \w     87.00 178.00   0.50    2.20    --  109.26  61.00 -30.00  182
  5  \w     87.00 177.00   0.50    2.20    --  109.26  61.00 120.00  180
  6  \w     86.00 177.00   0.50    2.20    --  109.26  61.00  90.00  182
  7  \w     82.00 178.00   0.50    2.20    --  109.26  77.00  60.00  192
  8  \w     87.00 158.00   0.50    2.20    --  109.26  45.00-120.00  142
  9  \w     88.00 177.00   0.50    2.20    --  109.26  45.00 -60.00  178
 10  \w     88.00 178.00   0.50    2.20    --  109.26  45.00  30.00  180
 11  \w     76.00 105.00   0.50    2.20    --  109.26 -94.00 110.00   58
 12  \w     78.00 110.00   0.50    2.20    --  109.26-125.00  90.00   64
 13  \w     67.00  92.00   0.50    2.20    --  109.26 -94.00 150.00   50
 14  \w     37.00  72.00   0.50    2.20    --  109.26 -94.00 110.00   70
 15  \w     36.00 103.00   0.50    2.20    --  109.26-125.00 120.00  134
 16  \w     35.00  70.00   0.50    2.20    --  109.26 -61.00  30.00   70
 17  \w     34.00 106.00   0.50    2.20    --  109.26-112.00  45.48  144
 18  \w     46.00  95.00   0.50    2.20    --  109.26 -77.00 -60.00   98
 19  \w     85.00 111.00   0.50    2.20    --  109.26-125.00-150.00   52
 20  \w     39.00  88.00   0.50    1.60    --   43.18-125.00-150.00   98
 21  \w     35.00  70.00   0.50    2.20    --  109.26 -61.00-180.00   70
 22  \w     37.00 101.00   0.50    2.20    --  109.26 -94.00-150.00  128
 23  \w     37.00  80.00   0.50    2.20    --  109.26-125.00-150.00   86
 24  \w     36.00 106.00   0.50    2.20    --  109.26-101.00 -87.25  140
 25  \w     36.00 103.00   0.50    2.20    --  109.26 -94.00 -60.00  134
 26  \w     35.00 109.00   0.50    2.20    --  109.26-114.00  31.22  148
 27  \w     36.00  61.00   0.50    2.20    --  109.26 -94.00 150.00   50
 28  \w     35.00  66.00   0.50    2.20    --  109.26 -61.00 120.00   62
 29  \w     36.00  69.00   0.50    2.20    --  109.26-125.00  90.00   66
 30  \w      0.00  79.00   0.50    1.60    --   43.18 -94.00 110.00  158
 31  \w     13.00  95.00   0.50    1.60    --   43.18  19.00 -90.00  164
 32  \w     80.00 178.00   0.50    2.20    --  109.26  77.00-120.00  196
 33  \w    -28.00   8.00   0.50    1.60    --  -43.18  94.00-138.00   72
 34  \w    -74.00 -48.00   0.50    1.60    --  -43.18  94.00-138.00   52
 35  \w    -44.00 -14.00   0.50    1.60    --  -43.18 -77.00-120.00   60
 36  \w    -53.00 -21.00   0.50    1.60    --  -43.18 -57.00-180.00   64
 37  \w    -73.00 -14.00   0.50    1.60    --  -43.18 -77.00-180.00  118
 38  \w    -88.00 -61.00   0.50    2.20    --  -90.25 -77.00 -79.56   54
 39  \w    -85.00 -60.00   0.50    2.20    --  -90.25 -79.00-118.04   50
 40  \w    -88.00 -62.00   0.50    2.20    --  -90.25 -74.00-112.04   52
 41  \w    -86.00 -60.00   0.50    2.20    --  -90.25 -79.00 -97.76   52
 42  \w    -86.00 -61.00   0.50    2.20    --  -90.25 -77.00 -60.00   50
 43  \w    -91.00 -60.00   0.50    2.20    --  -90.25 -79.00  -5.34   62
 44  \w    -88.00 -62.00   0.50    2.20    --  -90.25 -79.00  54.33   52
 45  \w    -88.00 -61.00   0.50    2.20    --  -90.25 -77.00 114.23   54
 46  \w    -87.00 -60.00   0.50    2.20    --  -90.25 -79.00 107.34   54
 47  \w    -85.00 -60.00   0.50    2.20    --  -90.25 -80.00 132.66   50
 48  \w    -87.00 -62.00   0.50    2.20    --  -90.25 -74.00  73.64   50
 49  \w    -89.00 -60.00   0.50    2.20    --  -90.25 -79.00  39.70   58
 50  \w    -87.00 -61.00   0.50    2.20    --  -90.25 -77.00   0.00   52
 51  \w   -103.00 -61.00   0.50    2.20    --  -90.25 -77.00 -70.02   84
 52  \w   -101.00 -60.00   0.50    2.20    --  -90.25 -80.00-132.70   82
 53  \w   -100.00 -62.00   0.50    2.20    --  -90.25 -78.00-142.45   76
 54  \w    -92.00 -60.00   0.50    2.20    --  -90.25 -80.00-168.19   64
 55  \w   -117.00 -76.00   0.50    1.60    --  -43.18 -77.00-180.00   82
 56  \w   -116.00 -66.00   0.50    1.60    --  -43.18 -77.00-120.00  100
 57  \w   -109.00 -15.00   0.50    1.60    --  -43.18 -77.00 -60.00  188
 58  \w    -70.00 -16.00   0.50    1.60    --  -43.18 -77.00   0.00  108
 59  \w    -97.00 -61.00   0.50    2.20    --  -90.25 -77.00 150.00   72
 60  \w    -97.00 -62.00   0.50    2.20    --  -90.25 -75.00 166.57   70
 61  \w   -117.00 -14.00   0.50    1.60    --  -43.18 -77.00  60.00  206
 62  \w   -109.00 -14.00   0.50    1.60    --  -43.18 -77.00 120.00  190
 63  \w   -103.00 -60.00   0.50    2.20    --  -90.25 -79.00  61.59   86
 64  \w   -104.00 -60.00   0.50    2.20    --  -90.25 -79.00  13.00   88
 65  \w   -104.00 -62.00   0.50    2.20    --  -90.25 -74.00  13.66   84
 66  \w   -102.00 -61.00   0.50    2.20    --  -90.25 -77.00 -30.00   82
 67  \w   -117.00 -73.00   0.50    1.60    --  -43.18 -77.00   0.00   88
 68  \w   -124.00 -99.00   0.50    2.20    --  -90.25 -94.00 110.00   50
 69  \w   -110.00 -63.00   0.50    2.20    --  -90.25 -72.00 131.84   94
 70  \w   -120.00 -61.00   0.50    2.20    --  -90.25 -77.00  30.00  118
 71  \w   -110.00 -60.00   0.50    2.20    --  -90.25 -80.00 -15.82  100
 72  \w   -110.00 -61.00   0.50    2.20    --  -90.25 -77.00  90.00   98
 73  \w   -110.00 -62.00   0.50    2.20    --  -90.25 -75.00  68.66   96
 74  \w   -124.00 -63.00   0.50    2.20    --  -90.25 -72.00 -45.71  122
 75  \w   -124.00 -97.00   0.50    2.20    --  -90.25 -80.00-168.19   54
 76  \w   -141.00-107.00   0.50    2.20    --  -90.25 -74.00-112.04   68
 77  \w   -134.00-108.00   0.50    2.20    --  -90.25 -78.00-142.45   52
 78  \w   -135.00-110.00   0.50    2.20    --  -90.25 -79.00 -97.76   50
 79  \w   -146.00 -99.00   0.50    2.20    --  -90.25 -79.00-118.04   94
 80  \w   -156.00 -60.00   0.50    2.20    --  -90.25 -79.00-155.37  192
 81  \w   -150.00-124.00   0.50    2.20    --  -90.25 -79.00  13.00   52
 82  \w   -145.00-119.00   0.50    2.20    --  -90.25 -79.00  39.70   52
 83  \w   -163.00-115.00   0.50    2.20    --  -90.25 -79.00 107.34   96
 84  \w   -151.00-115.00   0.50    2.20    --  -90.25 -77.00 150.00   72
 85  \w   -164.00-119.00   0.50    2.20    --  -90.25 -77.00  90.00   90
 86  \w   -162.00-119.00   0.50    2.20    --  -90.25 -79.00  61.59   86
 87  \w   -164.00-119.00   0.50    2.20    --  -90.25 -74.00  73.64   90
 88  \w   -164.00-117.00   0.50    2.20    --  -90.25 -77.00   0.00   94
 89  \w   -160.00-110.00   0.50    2.20    --  -90.25 -77.00 -60.00  100
 90  \w   -156.00-128.00   0.50    2.20    --  -90.25 -72.00 -45.71   56
 91  \w   -160.00-110.00   0.50    2.20    --  -90.25 -77.00 -30.00  100
 92  \w   -164.00-130.00   0.50    2.20    --  -90.25 -80.00-168.19   68
 93  \w    -64.00 -38.00   0.50    2.20    --  -90.25  94.00-138.00   52
 94  \w    -86.00 -14.00   0.50    1.60    --  -43.18 125.00-150.00  144
 95  \w   -164.00-138.00   0.50    2.20    --  -90.25 -72.00 131.84   52
;
_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      0.0150713000
_diffrn_orient_matrix_UB_12      0.0624134000
_diffrn_orient_matrix_UB_13      0.0667885000
_diffrn_orient_matrix_UB_21      0.0673356000
_diffrn_orient_matrix_UB_22      -0.0155764000
_diffrn_orient_matrix_UB_23      -0.0044563000
_diffrn_orient_matrix_UB_31      0.0042270000
_diffrn_orient_matrix_UB_32      0.0253449000
_diffrn_orient_matrix_UB_33      -0.1671128000
_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  0.0456
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            112012
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.891
_diffrn_reflns_theta_min         2.804
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64702
_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    1.304
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         2312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0796P)^2^+7.7241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1956
_reflns_number_total             2312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01091h2.cif
_cod_data_source_block           2021-12-11-wxj-hgm-naihuan
_cod_depositor_comments
'Adding full bibliography for 7719047--7719048.cif.'
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_database_code               7719048
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C16 H16 O16 N16 In16 '
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C3(H3)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              52825
_shelx_hkl_checksum              84017
_shelx_fab_checksum              32539
_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 1.536
_oxdiff_exptl_absorpt_empirical_full_min 0.731