# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_inof-1_110k
_audit_block_doi                 10.5517/ccdc.csd.cc2jf7cl
_database_code_depnum_ccdc_archive 'CCDC 2336419'
loop_
_audit_author_name
_audit_author_address
'Zhanning '
;Shandong University of Science and Technology
China
;
_audit_update_record             
;
2024-04-12 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_audit_creation_date             2024-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        InOF-1_110K
_chemical_formula_moiety         '0.13(C64 H24 In8 O40)'
_chemical_formula_sum            'C8 H3 In O5'
_chemical_formula_weight         293.92
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_H-M_alt        'I 41 2 2'
_space_group_name_Hall           'I 4bw 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x, -y, z'
'y, -x+1/2, z+1/4'
'x, -y+1/2, -z+1/4'
'-x, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1, z+3/4'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, y+1, -z+3/4'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   15.4846(3)
_cell_length_b                   15.4846(3)
_cell_length_c                   12.3372(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2958.13(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2282
_cell_measurement_temperature    114(3)
_cell_measurement_theta_max      70.4110
_cell_measurement_theta_min      4.5800
_shelx_estimated_absorpt_T_max   0.468
_shelx_estimated_absorpt_T_min   0.361
_exptl_absorpt_coefficient_mu    12.776
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_preparation       'hydrothermal reaction'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2976
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.561
_diffrn_reflns_theta_min         4.583
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00  68.00   1.00    1.00    --    0.00  57.00-120.00   27
  2  ω    -14.00  13.00   1.00    1.00    --    0.00  57.00-120.00   27
  3  ω     17.00  59.00   1.00    1.00    --   53.63 -57.00 -30.00   42
  4  ω     24.00 117.00   1.00    1.00    --   53.63  77.00 -90.00   93
  5  ω    103.00 168.00   1.00    1.00    --  107.26 111.00 -60.00   65
  6  ω    106.00 134.00   1.00    1.00    --  107.26 111.00-180.00   28
  7  ω    105.00 153.00   1.00    1.00    --  107.26  94.00 -77.00   48
  8  ω    103.00 177.00   1.00    1.00    --  107.26 111.00 -30.00   74
  9  ω     34.00 102.00   1.00    1.00    --  107.26-111.00  60.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.697
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                1368
_reflns_number_total             1399
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.40(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1399
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0241
_refine_ls_restrained_S_all      1.135
_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/[σ²(Fo²)+(0.0295P)²+11.9768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0638
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.60(2)
 0.40(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.18700(2) 0.18700(2) 0.000000 0.00798(15) Uani 1 2 d S T P . .
O1 O 0.2909(2) 0.0945(2) 0.0068(4) 0.0192(8) Uani 1 1 d . . . . .
O3 O 0.2541(5) 0.250000 0.125000 0.0230(10) Uani 1 2 d S TU P . .
O2 O 0.1118(3) 0.1180(3) 0.1144(3) 0.0154(7) Uani 1 1 d . . . . .
C5 C 0.3630(4) 0.0855(4) -0.0409(5) 0.0165(12) Uani 1 1 d . . . . .
C4 C 0.500000 0.000000 -0.0382(6) 0.0186(15) Uani 1 2 d S T P . .
H4 H 0.500002 0.000002 -0.113590 0.022 Uiso 1 2 calc RS T P . .
C3 C 0.4331(4) 0.0394(4) 0.0185(5) 0.0183(13) Uani 1 1 d . . . . .
C2 C 0.4319(4) 0.0369(4) 0.1318(5) 0.0187(14) Uani 1 1 d . . . . .
H2 H 0.385202 0.060050 0.169172 0.022 Uiso 1 1 calc R . . . .
C1 C 0.500000 0.000000 0.1892(5) 0.0186(16) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O1 2.155(3) 7 ?
In1 O1 2.155(3) . ?
In1 O3 2.100(3) 10_544 ?
In1 O3 2.100(3) . ?
In1 O2 2.119(3) 7 ?
In1 O2 2.119(3) . ?
O1 C5 1.270(7) . ?
O2 C5 1.272(7) 4 ?
C5 C3 1.492(8) . ?
C4 C3 1.391(7) . ?
C4 C3 1.391(7) 3_655 ?
C3 C2 1.398(8) . ?
C2 C1 1.392(7) . ?
C1 C1 1.500(13) 15_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 In1 O1 173.3(2) . 7 ?
O3 In1 O1 90.60(17) . 7 ?
O3 In1 O1 90.60(17) 10_544 . ?
O3 In1 O1 84.87(18) . . ?
O3 In1 O1 84.87(18) 10_544 7 ?
O3 In1 O3 94.55(19) 10_544 . ?
O3 In1 O2 90.98(14) . . ?
O3 In1 O2 173.73(11) . 7 ?
O3 In1 O2 173.73(11) 10_544 . ?
O3 In1 O2 90.98(14) 10_544 7 ?
O2 In1 O1 92.83(18) 7 7 ?
O2 In1 O1 92.83(18) . . ?
O2 In1 O1 92.14(18) 7 . ?
O2 In1 O1 92.14(18) . 7 ?
O2 In1 O2 83.66(18) . 7 ?
C5 O1 In1 135.4(4) . . ?
In1 O3 In1 120.7(3) . 4 ?
C5 O2 In1 132.2(4) 4 . ?
O1 C5 O2 126.4(6) . 10_544 ?
O1 C5 C3 117.7(5) . . ?
O2 C5 C3 115.9(5) 10_544 . ?
C3 C4 C3 119.6(7) . 3_655 ?
C4 C3 C5 120.3(5) . . ?
C4 C3 C2 120.0(5) . . ?
C2 C3 C5 119.7(5) . . ?
C1 C2 C3 120.7(5) . . ?
C2 C1 C2 118.8(7) . 3_655 ?
C2 C1 C1 120.6(3) 3_655 15_545 ?
C2 C1 C1 120.6(3) . 15_545 ?


_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.60(2)
2 0.40(2)

# start Validation Reply Form
_vrf_PLAT602_inof-1_110k         
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: The compound is porous and synthesized via hydrothermal
approach, so solvents exist in the pores.To avoid the influence of guset solvent
activated the sample by solvent-exchange and heating treatment. The max
residual Q peak is only 0.5, indicating the successfual removal of residual gues
solvents. This is expected in our porous MOFs
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_inof-1_200k
_audit_block_doi                 10.5517/ccdc.csd.cc2jf7fn
_database_code_depnum_ccdc_archive 'CCDC 2336421'
loop_
_audit_author_name
_audit_author_address
Zhanning
;Shandong University of Science and Technology
China
;
_audit_update_record             
;
2024-04-12 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_audit_creation_date             2024-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        InOF-1_200K
_chemical_formula_moiety         '0.13(C64 H24 In8 O40)'
_chemical_formula_sum            'C8 H3 In O5'
_chemical_formula_weight         293.92
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_H-M_alt        'I 41 2 2'
_space_group_name_Hall           'I 4bw 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x, -y, z'
'y, -x+1/2, z+1/4'
'x, -y+1/2, -z+1/4'
'-x, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1, z+3/4'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, y+1, -z+3/4'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   15.4791(2)
_cell_length_b                   15.4791(2)
_cell_length_c                   12.3348(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2955.45(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2202
_cell_measurement_temperature    200.06(10)
_cell_measurement_theta_max      70.6130
_cell_measurement_theta_min      4.5730
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.361
_exptl_absorpt_coefficient_mu    12.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_preparation       'hydrothermal reaction'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2829
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.597
_diffrn_reflns_theta_min         4.584
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  69.00   1.00    1.00    --    0.00  57.00-120.00   91
  2  ω     78.00 111.00   1.00    1.00    --   53.63-125.00-150.00   33
  3  ω     25.00  88.00   1.00    1.00    --   53.63-125.00-180.00   63
  4  ω     72.00 116.00   1.00    1.00    --   53.63  57.00-150.00   44
  5  ω     82.00 107.00   1.00    1.00    --  107.26  38.00-180.00   25
  6  ω    102.00 155.00   1.00    1.00    --  107.26 111.00  60.00   53
  7  ω    106.00 132.00   1.00    1.00    --  107.26 111.00  90.00   26
  8  ω    152.00 178.00   1.00    1.00    --  107.26  38.00-180.00   26
  9  ω     67.00 117.00   1.00    1.00    --  107.26 -63.00 -90.00   50
 10  ω    109.00 178.00   1.00    1.00    --  107.26 111.00   0.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.697
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                1335
_reflns_number_total             1374
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0217
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0324P)²+5.7490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0626
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.58(2)
 0.42(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.18689(2) 0.18689(2) 0.000000 0.01048(14) Uani 1 2 d S T P . .
O1 O 0.2912(2) 0.0945(2) 0.0070(3) 0.0237(8) Uani 1 1 d . . . . .
O3 O 0.2534(4) 0.250000 0.125000 0.0259(11) Uani 1 2 d S T P . .
O2 O 0.1117(3) 0.1178(3) 0.1144(3) 0.0217(8) Uani 1 1 d . . . . .
C5 C 0.3628(4) 0.0852(4) -0.0408(4) 0.0200(12) Uani 1 1 d . . . . .
C4 C 0.500000 0.000000 -0.0379(5) 0.0223(15) Uani 1 2 d S T P . .
H4 H 0.500000 -0.000001 -0.113317 0.027 Uiso 1 2 calc RS T P . .
C3 C 0.4332(4) 0.0392(3) 0.0188(4) 0.0218(13) Uani 1 1 d . . . . .
C2 C 0.4323(4) 0.0364(4) 0.1319(5) 0.0244(15) Uani 1 1 d . . . . .
H2 H 0.385520 0.059310 0.169446 0.029 Uiso 1 1 calc R . . . .
C1 C 0.500000 0.000000 0.1888(5) 0.0239(16) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O1 2.158(3) 7 ?
In1 O1 2.158(3) . ?
In1 O3 2.096(3) 10_544 ?
In1 O3 2.096(3) . ?
In1 O2 2.119(3) . ?
In1 O2 2.119(3) 7 ?
O1 C5 1.265(7) . ?
O2 C5 1.274(7) 4 ?
C5 C3 1.495(7) . ?
C4 C3 1.388(6) . ?
C4 C3 1.388(6) 3_655 ?
C3 C2 1.396(7) . ?
C2 C1 1.381(6) . ?
C1 C1 1.510(13) 15_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 In1 O1 173.1(2) . 7 ?
O3 In1 O1 90.35(16) . 7 ?
O3 In1 O1 90.35(16) 10_544 . ?
O3 In1 O1 84.94(17) . . ?
O3 In1 O1 84.95(17) 10_544 7 ?
O3 In1 O3 94.78(18) 10_544 . ?
O3 In1 O2 173.75(11) . 7 ?
O3 In1 O2 90.85(13) . . ?
O3 In1 O2 90.85(13) 10_544 7 ?
O3 In1 O2 173.75(11) 10_544 . ?
O2 In1 O1 92.33(18) . 7 ?
O2 In1 O1 92.33(18) 7 . ?
O2 In1 O1 92.84(18) . . ?
O2 In1 O1 92.84(18) 7 7 ?
O2 In1 O2 83.65(18) 7 . ?
C5 O1 In1 135.5(4) . . ?
In1 O3 In1 121.2(3) . 4 ?
C5 O2 In1 132.0(4) 4 . ?
O1 C5 O2 126.7(5) . 10_544 ?
O1 C5 C3 117.6(5) . . ?
O2 C5 C3 115.7(5) 10_544 . ?
C3 C4 C3 119.4(6) . 3_655 ?
C4 C3 C5 120.2(5) . . ?
C4 C3 C2 119.8(5) . . ?
C2 C3 C5 120.0(5) . . ?
C1 C2 C3 120.9(5) . . ?
C2 C1 C2 118.9(7) 3_655 . ?
C2 C1 C1 120.5(3) . 15_545 ?
C2 C1 C1 120.5(3) 3_655 15_545 ?


_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.58(2)
2 0.42(2)

# start Validation Reply Form
_vrf_PLAT602_inof-1_200k         
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: The compound is porous and synthesized via hydrothermal
approach, so solvents exist in the pores.To avoid the influence of guset solvent
activated the sample by solvent-exchange and heating treatment. The max
residual Q peak is only 0.5, indicating the successfual removal of residual gues
solvents. This is expected in our porous MOFs
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_inof-1_150k
_audit_block_doi                 10.5517/ccdc.csd.cc2jf7dm
_database_code_depnum_ccdc_archive 'CCDC 2336420'
loop_
_audit_author_name
_audit_author_address
Zhanning
;Shandong University of Science and Technology
China
;
_audit_update_record             
;
2024-04-12 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_audit_creation_date             2024-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        InOF-1_150K
_chemical_formula_moiety         '0.13(C64 H24 In8 O40)'
_chemical_formula_sum            'C8 H3 In O5'
_chemical_formula_weight         293.92
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_H-M_alt        'I 41 2 2'
_space_group_name_Hall           'I 4bw 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x, -y, z'
'y, -x+1/2, z+1/4'
'x, -y+1/2, -z+1/4'
'-x, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1, z+3/4'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, y+1, -z+3/4'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   15.4819(2)
_cell_length_b                   15.4819(2)
_cell_length_c                   12.3361(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2956.83(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2206
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      69.9800
_cell_measurement_theta_min      4.5650
_shelx_estimated_absorpt_T_max   0.468
_shelx_estimated_absorpt_T_min   0.361
_exptl_absorpt_coefficient_mu    12.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_preparation       'hydrothermal reaction'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2839
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.578
_diffrn_reflns_theta_min         4.583
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  71.00   1.00    1.00    --    0.00  77.00-150.00  103
  2  ω     83.00 124.00   1.00    1.00    --   53.63  77.00-180.00   41
  3  ω     25.00 120.00   1.00    1.00    --   53.63  77.00 -90.00   95
  4  ω     82.00 154.00   1.00    1.00    --  107.26  77.00-180.00   72
  5  ω     84.00 140.00   1.00    1.00    --  107.26  77.00 -30.00   56
  6  ω     90.00 116.00   1.00    1.00    --  107.26  77.00   0.00   26
  7  ω     81.00 178.00   1.00    1.00    --  107.26  77.00 -60.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.695
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                1359
_reflns_number_total             1401
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0214
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+6.0708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0602
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.58(2)
 0.42(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.18694(2) 0.18694(2) 0.000000 0.01001(14) Uani 1 2 d S T P . .
O1 O 0.2914(2) 0.0943(2) 0.0070(3) 0.0226(8) Uani 1 1 d . . . . .
O3 O 0.2542(4) 0.250000 0.125000 0.0252(10) Uani 1 2 d S T P . .
O2 O 0.1117(3) 0.1175(3) 0.1148(3) 0.0193(7) Uani 1 1 d . . . . .
C5 C 0.3627(4) 0.0854(3) -0.0406(4) 0.0186(11) Uani 1 1 d . . . . .
C4 C 0.500000 0.000000 -0.0380(5) 0.0216(15) Uani 1 2 d S T P . .
H4 H 0.500001 0.000002 -0.113397 0.026 Uiso 1 2 calc RS T P . .
C3 C 0.4329(4) 0.0394(3) 0.0185(4) 0.0206(12) Uani 1 1 d . . . . .
C2 C 0.4324(4) 0.0366(3) 0.1320(4) 0.0218(13) Uani 1 1 d . . . . .
H2 H 0.385738 0.059719 0.169665 0.026 Uiso 1 1 calc R . . . .
C1 C 0.500000 0.000000 0.1889(5) 0.0224(15) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O1 2.163(3) . ?
In1 O1 2.163(3) 7 ?
In1 O3 2.102(3) . ?
In1 O3 2.102(3) 10_544 ?
In1 O2 2.126(3) . ?
In1 O2 2.126(3) 7 ?
O1 C5 1.257(6) . ?
O2 C5 1.273(6) 4 ?
C5 C3 1.491(7) . ?
C4 C3 1.392(6) 3_655 ?
C4 C3 1.392(6) . ?
C3 C2 1.401(7) . ?
C2 C1 1.382(6) . ?
C1 C1 1.509(13) 15_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 In1 O1 173.1(2) 7 . ?
O3 In1 O1 90.61(15) 10_544 . ?
O3 In1 O1 90.61(15) . 7 ?
O3 In1 O1 84.73(17) 10_544 7 ?
O3 In1 O1 84.73(17) . . ?
O3 In1 O3 94.46(18) . 10_544 ?
O3 In1 O2 91.02(13) 10_544 7 ?
O3 In1 O2 173.83(10) 10_544 . ?
O3 In1 O2 173.83(10) . 7 ?
O3 In1 O2 91.01(13) . . ?
O2 In1 O1 92.75(17) . . ?
O2 In1 O1 92.74(17) 7 7 ?
O2 In1 O1 92.37(17) . 7 ?
O2 In1 O1 92.37(17) 7 . ?
O2 In1 O2 83.67(17) 7 . ?
C5 O1 In1 135.2(4) . . ?
In1 O3 In1 120.6(3) 4 . ?
C5 O2 In1 131.6(3) 4 . ?
O1 C5 O2 127.2(5) . 10_544 ?
O1 C5 C3 117.7(5) . . ?
O2 C5 C3 115.2(5) 10_544 . ?
C3 C4 C3 119.9(6) 3_655 . ?
C4 C3 C5 120.6(5) . . ?
C4 C3 C2 119.5(5) . . ?
C2 C3 C5 119.9(5) . . ?
C1 C2 C3 121.0(5) . . ?
C2 C1 C2 119.0(6) 3_655 . ?
C2 C1 C1 120.5(3) . 15_545 ?
C2 C1 C1 120.5(3) 3_655 15_545 ?


_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.58(2)
2 0.42(2)

# start Validation Reply Form
_vrf_PLAT602_inof-1_150k         
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: The compound is porous and synthesized via hydrothermal
approach, so solvents exist in the pores.To avoid the influence of guset solvent
activated the sample by solvent-exchange and heating treatment. The max
residual Q peak is only 0.5, indicating the successfual removal of residual gues
solvents. This is expected in our porous MOFs
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_inof-1_250k
_audit_block_doi                 10.5517/ccdc.csd.cc2jf7gp
_database_code_depnum_ccdc_archive 'CCDC 2336422'
loop_
_audit_author_name
_audit_author_address
Zhanning
;Shandong University of Science and Technology
China
;
_audit_update_record             
;
2024-04-12 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_audit_creation_date             2024-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        InOF-1_250K
_chemical_formula_moiety         '0.13(C64 H24 In8 O40)'
_chemical_formula_sum            'C8 H3 In O5'
_chemical_formula_weight         293.92
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_H-M_alt        'I 41 2 2'
_space_group_name_Hall           'I 4bw 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x, -y, z'
'y, -x+1/2, z+1/4'
'x, -y+1/2, -z+1/4'
'-x, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1, z+3/4'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, y+1, -z+3/4'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   15.4763(3)
_cell_length_b                   15.4763(3)
_cell_length_c                   12.3336(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2954.09(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2246
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      70.1360
_cell_measurement_theta_min      4.5810
_shelx_estimated_absorpt_T_max   0.468
_shelx_estimated_absorpt_T_min   0.361
_exptl_absorpt_coefficient_mu    12.793
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_preparation       'hydrothermal reaction'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2864
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.615
_diffrn_reflns_theta_min         4.584
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  69.00   1.00    1.00    --    0.00  57.00-180.00   91
  2  ω    -15.00  75.00   1.00    1.00    --   53.63 -57.00-180.00   90
  3  ω     74.00 123.00   1.00    1.00    --   53.63  57.00 -60.00   49
  4  ω     95.00 121.00   1.00    1.00    --   53.63  57.00 -30.00   26
  5  ω     85.00 177.00   1.00    1.00    --  107.26  50.00 150.00   92
  6  ω    141.00 178.00   1.00    1.00    --  107.26 111.00 -30.00   37
  7  ω     50.00  91.00   1.00    1.00    --  107.26-111.00 -30.00   41
  8  ω     49.00 112.00   1.00    1.00    --  107.26 -63.00  90.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.698
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                1361
_reflns_number_total             1395
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.387(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1395
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0180
_refine_ls_restrained_S_all      1.210
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0225P)²+3.8072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0515
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.613(19)
 0.387(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.18701(2) 0.18701(2) 0.000000 0.01158(12) Uani 1 2 d S T P . .
O1 O 0.29188(19) 0.0945(2) 0.0066(3) 0.0261(7) Uani 1 1 d . . . . .
O3 O 0.2540(4) 0.250000 0.125000 0.0272(9) Uani 1 2 d S T P . .
O2 O 0.1120(3) 0.1176(3) 0.1147(2) 0.0250(7) Uani 1 1 d . . . . .
C5 C 0.3625(3) 0.0849(3) -0.0409(4) 0.0206(10) Uani 1 1 d . . . . .
C4 C 0.500000 0.000000 -0.0379(5) 0.0250(14) Uani 1 2 d S T P . .
H4 H 0.499998 -0.000002 -0.113340 0.030 Uiso 1 2 calc RS T P . .
C3 C 0.4331(3) 0.0387(3) 0.0190(4) 0.0242(12) Uani 1 1 d . . . . .
C2 C 0.4323(3) 0.0363(3) 0.1317(4) 0.0264(13) Uani 1 1 d . . . . .
H2 H 0.385519 0.059512 0.169011 0.032 Uiso 1 1 calc R . . . .
C1 C 0.500000 0.000000 0.1895(5) 0.0273(14) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O1 2.165(3) . ?
In1 O1 2.165(3) 7 ?
In1 O3 2.098(3) . ?
In1 O3 2.098(3) 10_544 ?
In1 O2 2.122(3) 7 ?
In1 O2 2.122(3) . ?
O1 C5 1.250(5) . ?
O2 C5 1.275(6) 4 ?
C5 C3 1.499(6) . ?
C4 C3 1.387(5) . ?
C4 C3 1.387(5) 3_655 ?
C3 C2 1.391(6) . ?
C2 C1 1.386(6) . ?
C1 C1 1.492(11) 15_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 In1 O1 172.81(18) 7 . ?
O3 In1 O1 90.34(14) 10_544 . ?
O3 In1 O1 90.34(14) . 7 ?
O3 In1 O1 84.79(15) 10_544 7 ?
O3 In1 O1 84.79(15) . . ?
O3 In1 O3 94.64(16) . 10_544 ?
O3 In1 O2 173.84(10) 10_544 . ?
O3 In1 O2 90.88(11) 10_544 7 ?
O3 In1 O2 90.88(11) . . ?
O3 In1 O2 173.84(10) . 7 ?
O2 In1 O1 92.46(16) 7 . ?
O2 In1 O1 92.46(16) . 7 ?
O2 In1 O1 92.89(16) 7 7 ?
O2 In1 O1 92.89(16) . . ?
O2 In1 O2 83.74(16) . 7 ?
C5 O1 In1 135.9(3) . . ?
In1 O3 In1 120.8(3) 4 . ?
C5 O2 In1 131.9(3) 4 . ?
O1 C5 O2 126.8(4) . 10_544 ?
O1 C5 C3 117.6(4) . . ?
O2 C5 C3 115.6(4) 10_544 . ?
C3 C4 C3 119.2(5) . 3_655 ?
C4 C3 C5 120.0(4) . . ?
C4 C3 C2 120.0(4) . . ?
C2 C3 C5 119.9(4) . . ?
C1 C2 C3 121.2(4) . . ?
C2 C1 C2 118.1(6) 3_655 . ?
C2 C1 C1 120.9(3) . 15_545 ?
C2 C1 C1 120.9(3) 3_655 15_545 ?


_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.613(19)
2 0.387(19)

# start Validation Reply Form
_vrf_PLAT602_inof-1_250k         
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: The compound is porous and synthesized via hydrothermal
approach, so solvents exist in the pores.To avoid the influence of guset solvent
activated the sample by solvent-exchange and heating treatment. The max
residual Q peak is only 0.5, indicating the successfual removal of residual gues
solvents. This is expected in our porous MOFs
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_inof-1_350k
_audit_block_doi                 10.5517/ccdc.csd.cc2jf7jr
_database_code_depnum_ccdc_archive 'CCDC 2336424'
loop_
_audit_author_name
_audit_author_address
Zhanning
;Shandong University of Science and Technology
China
;
_audit_update_record             
;
2024-04-12 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_audit_creation_date             2024-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        InOF-1_350K
_chemical_formula_moiety         '0.13(C64 H24 In8 O40)'
_chemical_formula_sum            'C8 H3 In O5'
_chemical_formula_weight         293.92
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_H-M_alt        'I 41 2 2'
_space_group_name_Hall           'I 4bw 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x, -y, z'
'y, -x+1/2, z+1/4'
'x, -y+1/2, -z+1/4'
'-x, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1, z+3/4'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, y+1, -z+3/4'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   15.4711(2)
_cell_length_b                   15.4711(2)
_cell_length_c                   12.3310(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2951.49(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2168
_cell_measurement_temperature    350.00(10)
_cell_measurement_theta_max      70.3500
_cell_measurement_theta_min      4.5930
_shelx_estimated_absorpt_T_max   0.468
_shelx_estimated_absorpt_T_min   0.361
_exptl_absorpt_coefficient_mu    12.805
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2842
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.561
_diffrn_reflns_theta_min         4.586
_diffrn_ambient_temperature      350
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  69.00   1.00    1.00    --    0.00  57.00-120.00   91
  2  ω     34.00  61.00   1.00    1.00    --   53.63  57.00-180.00   27
  3  ω     12.00  38.00   1.00    1.00    --   53.63  19.00-150.00   26
  4  ω     63.00 126.00   1.00    1.00    --   53.63  19.00-150.00   63
  5  ω     69.00 111.00   1.00    1.00    --   53.63-125.00 120.00   42
  6  ω    110.00 173.00   1.00    1.00    --  107.26  63.00 150.00   63
  7  ω     83.00 109.00   1.00    1.00    --  107.26-111.00  60.00   26
  8  ω     43.00  69.00   1.00    1.00    --  107.26-111.00  60.00   26
  9  ω    143.00 178.00   1.00    1.00    --  107.26 111.00-150.00   35
 10  ω     45.00 138.00   1.00    1.00    --  107.26 -77.00 150.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.696
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                1300
_reflns_number_total             1384
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+2.8615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0565
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.58(2)
 0.42(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.18732(2) 0.18732(2) 0.000000 0.01748(13) Uani 1 2 d S T P . .
O1 O 0.2920(2) 0.0951(2) 0.0068(4) 0.0372(9) Uani 1 1 d . . . . .
O3 O 0.2549(4) 0.250000 0.125000 0.0369(12) Uani 1 2 d S T P . .
O2 O 0.1124(3) 0.1176(3) 0.1145(3) 0.0364(9) Uani 1 1 d . . . . .
C5 C 0.3628(4) 0.0856(4) -0.0410(4) 0.0289(13) Uani 1 1 d . . . . .
C4 C 0.500000 0.000000 -0.0384(6) 0.0336(17) Uani 1 2 d S T P . .
H4 H 0.500000 0.000001 -0.113783 0.040 Uiso 1 2 calc RS T P . .
C3 C 0.4332(4) 0.0392(4) 0.0185(4) 0.0321(15) Uani 1 1 d . . . . .
C2 C 0.4318(4) 0.0364(4) 0.1316(4) 0.0365(18) Uani 1 1 d . . . . .
H2 H 0.384694 0.059066 0.168855 0.044 Uiso 1 1 calc R . . . .
C1 C 0.500000 0.000000 0.1891(5) 0.0377(19) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O1 2.160(3) . ?
In1 O1 2.160(3) 7 ?
In1 O3 2.100(3) . ?
In1 O3 2.100(3) 10_544 ?
In1 O2 2.122(3) . ?
In1 O2 2.122(3) 7 ?
O1 C5 1.253(6) . ?
O2 C5 1.272(7) 4 ?
C5 C3 1.497(7) . ?
C4 C3 1.388(6) . ?
C4 C3 1.388(6) 3_655 ?
C3 C2 1.395(7) . ?
C2 C1 1.391(6) . ?
C1 C1 1.501(13) 15_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 In1 O1 172.8(2) 7 . ?
O3 In1 O1 90.63(16) 10_544 . ?
O3 In1 O1 90.63(16) . 7 ?
O3 In1 O1 84.47(17) 10_544 7 ?
O3 In1 O1 84.47(17) . . ?
O3 In1 O3 94.54(18) . 10_544 ?
O3 In1 O2 91.04(13) 10_544 7 ?
O3 In1 O2 173.74(12) 10_544 . ?
O3 In1 O2 173.74(12) . 7 ?
O3 In1 O2 91.04(13) . . ?
O2 In1 O1 92.75(19) . . ?
O2 In1 O1 92.75(19) 7 7 ?
O2 In1 O1 92.63(19) . 7 ?
O2 In1 O1 92.63(19) 7 . ?
O2 In1 O2 83.55(19) 7 . ?
C5 O1 In1 135.6(4) . . ?
In1 O3 In1 120.3(3) . 4 ?
C5 O2 In1 131.7(4) 4 . ?
O1 C5 O2 127.0(5) . 10_544 ?
O1 C5 C3 117.5(5) . . ?
O2 C5 C3 115.5(5) 10_544 . ?
C3 C4 C3 119.3(7) . 3_655 ?
C4 C3 C5 120.2(5) . . ?
C4 C3 C2 120.2(5) . . ?
C2 C3 C5 119.6(5) . . ?
C1 C2 C3 120.7(5) . . ?
C2 C1 C2 118.6(7) . 3_655 ?
C2 C1 C1 120.7(3) 3_655 15_545 ?
C2 C1 C1 120.7(3) . 15_545 ?


_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.58(2)
2 0.42(2)

# start Validation Reply Form
_vrf_PLAT602_inof-1_350k         
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: The compound is porous and synthesized via hydrothermal
approach, so solvents exist in the pores.To avoid the influence of guset solvent
activated the sample by solvent-exchange and heating treatment. The max
residual Q peak is only 0.5, indicating the successfual removal of residual gues
solvents. This is expected in our porous MOFs
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_InOF-1_300K
_audit_block_doi                 10.5517/ccdc.csd.cc2jf7hq
_database_code_depnum_ccdc_archive 'CCDC 2336423'
loop_
_audit_author_name
_audit_author_address
'Zhanning Liu'
;Shandong University of Science and Technology 
China
;
_audit_update_record             
;
2024-04-05 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_audit_creation_date             2024-04-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        InOF-1_300K
_chemical_formula_moiety         'C8 H3 In O5'
_chemical_formula_sum            'C8 H3 In O5'
_chemical_formula_weight         293.92
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N In'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_H-M_alt        'I 41 2 2'
_space_group_name_Hall           'I 4bw 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x, -y, z'
'y, -x+1/2, z+1/4'
'x, -y+1/2, -z+1/4'
'-x, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1, z+3/4'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, y+1, -z+3/4'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   15.47320(14)
_cell_length_b                   15.47320(14)
_cell_length_c                   12.33240(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2952.62(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2166
_cell_measurement_temperature    300.10(18)
_cell_measurement_theta_max      70.5760
_cell_measurement_theta_min      4.5790
_shelx_estimated_absorpt_T_max   0.468
_shelx_estimated_absorpt_T_min   0.361
_exptl_absorpt_coefficient_mu    12.800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_preparation       'hydrothermal reaction'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2777
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.379
_diffrn_reflns_theta_min         4.585
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.10(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  69.00   1.00    1.00    --    0.00  57.00-180.00   91
  2  ω     17.00  61.00   1.00    1.00    --   53.63 -99.00   0.00   44
  3  ω     32.00 118.00   1.00    1.00    --   53.63  57.00-180.00   86
  4  ω     48.00 104.00   1.00    1.00    --  107.26-111.00-120.00   56
  5  ω    114.00 177.00   1.00    1.00    --  107.26  50.00-180.00   63
  6  ω    105.00 130.00   1.00    1.00    --  107.26 -50.00  30.00   25
  7  ω     41.00  94.00   1.00    1.00    --  107.26-111.00  60.00   53
  8  ω     37.00  92.00   1.00    1.00    --  107.26 -50.00  30.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0607993000
_diffrn_orient_matrix_UB_12      -0.0785172000
_diffrn_orient_matrix_UB_13      -0.0075498000
_diffrn_orient_matrix_UB_21      -0.0738261000
_diffrn_orient_matrix_UB_22      -0.0595146000
_diffrn_orient_matrix_UB_23      0.0380941000
_diffrn_orient_matrix_UB_31      -0.0274833000
_diffrn_orient_matrix_UB_32      -0.0140149000
_diffrn_orient_matrix_UB_33      -0.1188047000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.700
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                1344
_reflns_number_total             1388
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0217
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+3.0196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0624
_refine_special_details          ?
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.62(2)
 0.38(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.18698(2) 0.18698(2) 0.000000 0.01449(14) Uani 1 2 d S T P . .
O3 O 0.2917(2) 0.0945(2) 0.0061(4) 0.0314(9) Uani 1 1 d . . . . .
O4 O 0.2538(4) 0.250000 0.125000 0.0309(11) Uani 1 2 d S T P . .
O6 O 0.1119(3) 0.1177(3) 0.1147(3) 0.0302(8) Uani 1 1 d . . . . .
C5 C 0.3627(4) 0.0851(3) -0.0406(4) 0.0235(12) Uani 1 1 d . . . . .
C1 C 0.500000 0.000000 -0.0373(6) 0.0300(16) Uani 1 2 d S T P . .
H1 H 0.500000 0.000002 -0.112685 0.036 Uiso 1 2 calc RS T P . .
C3 C 0.4332(4) 0.0388(3) 0.0186(5) 0.0295(14) Uani 1 1 d . . . . .
C4 C 0.4321(4) 0.0363(4) 0.1314(5) 0.0307(16) Uani 1 1 d . . . . .
H4 H 0.385195 0.059202 0.168692 0.037 Uiso 1 1 calc R . . . .
C0AA C 0.500000 0.000000 0.1890(5) 0.0320(17) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O3 2.162(3) 7 ?
In1 O3 2.162(3) . ?
In1 O4 2.097(3) . ?
In1 O4 2.097(3) 10_544 ?
In1 O6 2.121(3) . ?
In1 O6 2.121(3) 7 ?
O3 C5 1.248(6) . ?
O6 C5 1.277(7) 4 ?
C5 C3 1.495(7) . ?
C1 C3 1.380(6) . ?
C1 C3 1.380(6) 3_655 ?
C3 C4 1.391(8) . ?
C4 C0AA 1.386(6) . ?
C0AA C0AA 1.505(13) 15_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 In1 O3 172.9(2) . 7 ?
O4 In1 O3 84.99(18) 10_544 7 ?
O4 In1 O3 84.99(18) . . ?
O4 In1 O3 90.20(16) 10_544 . ?
O4 In1 O3 90.20(16) . 7 ?
O4 In1 O4 94.69(18) . 10_544 ?
O4 In1 O6 90.85(13) 10_544 7 ?
O4 In1 O6 173.82(11) 10_544 . ?
O4 In1 O6 173.82(11) . 7 ?
O4 In1 O6 90.85(13) . . ?
O6 In1 O3 92.27(19) . 7 ?
O6 In1 O3 92.27(19) 7 . ?
O6 In1 O3 93.01(19) . . ?
O6 In1 O3 93.01(19) 7 7 ?
O6 In1 O6 83.75(18) 7 . ?
C5 O3 In1 136.1(4) . . ?
In1 O4 In1 120.9(3) . 4 ?
C5 O6 In1 131.9(3) 4 . ?
O3 C5 O6 126.4(5) . 10_544 ?
O3 C5 C3 118.2(5) . . ?
O6 C5 C3 115.4(5) 10_544 . ?
C3 C1 C3 120.0(7) . 3_655 ?
C1 C3 C5 120.7(5) . . ?
C1 C3 C4 119.7(5) . . ?
C4 C3 C5 119.5(5) . . ?
C0AA C4 C3 121.0(5) . . ?
C4 C0AA C4 118.4(7) 3_655 . ?
C4 C0AA C0AA 120.8(3) . 15_545 ?
C4 C0AA C0AA 120.8(3) 3_655 15_545 ?


_olex2_date_sample_data_collection 2021-01-15
_olex2_exptl_crystal_mounting_method ' '
_olex2_submission_original_sample_id InOF-1_300K
_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 1.373
_oxdiff_exptl_absorpt_empirical_full_min 0.780
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.62(2)
2 0.38(2)

# start Validation Reply Form
_vrf_PLAT602_InOF-1_300K         
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: The compound is porous and synthesized via hydrothermal approach, 
so solvents exist in the pores. To avoid the influence of guset solvents, 
we activated the sample by solvent-exchange and heating treatment. 
The max residual Q peak is only 0.5, 
indicating the successfual removal of residual guest solvents.
This is expected in our sample.
;
# end Validation Reply Form
