# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_MIL-53(In)-fumc
_database_code_depnum_ccdc_archive 'CCDC 2498629'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
#mo_wl03_040e_4_298k_0m
_audit_creation_date             2025-05-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7205)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT242_MIL-53In-fumc       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N1 Check 
RESPONSE: N1 is part of lattice DMF solvent molecule and the other 
atoms are disordered across symmetry site.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H3 In O5, C3 H7 N O'
_chemical_formula_sum            'C7 H10 In N O6'
_chemical_formula_weight         318.98
_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 0.0033 0.0016 '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 -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        Pnma
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   7.307(2)
_cell_length_b                   10.626(3)
_cell_length_c                   13.915(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1080.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4993
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.668
_exptl_absorpt_coefficient_mu    2.196
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1072 before and 0.0760 after correction.
The Ratio of minimum to maximum transmission is 0.8118.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       TUBE
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.028
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5946
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.445
_diffrn_reflns_theta_min         2.412
_diffrn_ambient_temperature      298
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1103
_reflns_number_total             1165
_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       'SAINT V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_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)'
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1165
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.094
_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)+(0.0187P)²+4.7974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0876
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-H3A
 0.84 with sigma of 0.02
 In1_$1-H3A \\sim H3A-In1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O4 \\sim N1 \\sim C3 \\sim C7 \\sim C5 \\sim H3 \\sim H7A \\sim H7B \\sim H7C
\\sim H5A \\sim H5B \\sim H5C: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
4. Others
 Fixed Sof: C3(0.5) H3(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C7(0.5)
 H7A(0.5) H7B(0.5) H7C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
5.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
C1 C 0.5858(6) 0.5795(5) 0.1162(4) 0.0361(11) Uani 1 1 d . . . . .
In1 In 0.33870(5) 0.750000 0.25439(2) 0.02250(17) Uani 1 2 d DS T P . .
O1 O 0.4367(4) 0.6096(4) 0.1537(3) 0.0486(10) Uani 1 1 d . . . . .
C2 C 0.5759(7) 0.5026(6) 0.0267(4) 0.0466(13) Uani 1 1 d . . . . .
H2 H 0.678188 0.457021 0.007597 0.056 Uiso 1 1 calc R U . . .
O2 O 0.7410(4) 0.6078(4) 0.1454(3) 0.0457(9) Uani 1 1 d . . . . .
O3 O 0.5925(5) 0.750000 0.3206(3) 0.0319(10) Uani 1 2 d DS T P . .
H3A H 0.597(2) 0.750000 0.3796(15) 0.04(2) Uiso 1 2 d DS . P . .
N1 N 0.5955(11) 0.250000 0.3622(6) 0.068(2) Uani 1 2 d S TU P . .
C3 C 0.503(3) 0.307(2) 0.4297(12) 0.102(6) Uani 0.5 1 d . U P A -1
H3 H 0.518779 0.393266 0.438222 0.122 Uiso 0.5 1 calc R U P A -1
O4 O 0.3973(12) 0.250000 0.4822(6) 0.131(5) Uani 1 2 d S TU P . .
C5 C 0.586(3) 0.115(2) 0.349(2) 0.132(8) Uani 0.5 1 d . U P A -1
H5A H 0.670667 0.089977 0.299546 0.198 Uiso 0.5 1 calc R U P A -1
H5B H 0.463820 0.091983 0.329397 0.198 Uiso 0.5 1 calc R U P A -1
H5C H 0.615656 0.073187 0.407685 0.198 Uiso 0.5 1 calc R U P A -1
C7 C 0.720(4) 0.321(3) 0.3031(19) 0.157(10) Uani 0.5 1 d . U P A -1
H7A H 0.799886 0.263787 0.269525 0.235 Uiso 0.5 1 calc R U P A -1
H7B H 0.791870 0.375657 0.342856 0.235 Uiso 0.5 1 calc R U P A -1
H7C H 0.652305 0.369687 0.257413 0.235 Uiso 0.5 1 calc R U P A -1


_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
C1 O1 1.250(5) . ?
C1 C2 1.491(7) . ?
C1 O2 1.241(5) . ?
In1 O1 2.168(3) 7_575 ?
In1 O1 2.168(3) . ?
In1 O2 2.177(3) 6_556 ?
In1 O2 2.177(3) 4_465 ?
In1 O3 2.080(4) 6_556 ?
In1 O3 2.071(4) . ?
C2 C2 1.337(10) 5_665 ?
C2 H2 0.9300 . ?
O3 H3A 0.82(2) . ?
O3 H3A 0.82(2) . ?
N1 C3 1.305(17) . ?
N1 C5 1.45(2) . ?
N1 C7 1.44(2) . ?
C3 H3 0.9300 . ?
C3 O4 1.226(19) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

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 C1 C2 116.5(4) . . ?
O2 C1 O1 126.7(4) . . ?
O2 C1 C2 116.8(4) . . ?
O1 In1 O1 86.9(2) . 7_575 ?
O1 In1 O2 179.51(16) . 4_465 ?
O1 In1 O2 92.56(17) 7_575 4_465 ?
O1 In1 O2 179.51(16) 7_575 6_556 ?
O1 In1 O2 92.56(17) . 6_556 ?
O2 In1 O2 87.9(2) 4_465 6_556 ?
O3 In1 O1 87.79(12) 6_556 7_575 ?
O3 In1 O1 89.52(12) . 7_575 ?
O3 In1 O1 89.52(12) . . ?
O3 In1 O1 87.80(12) 6_556 . ?
O3 In1 O2 90.49(12) . 4_465 ?
O3 In1 O2 92.17(12) 6_556 4_465 ?
O3 In1 O2 90.49(12) . 6_556 ?
O3 In1 O2 92.17(12) 6_556 6_556 ?
O3 In1 O3 176.30(10) . 6_556 ?
C1 O1 In1 137.2(3) . . ?
C1 C2 H2 119.0 . . ?
C2 C2 C1 121.9(6) 5_665 . ?
C2 C2 H2 119.0 5_665 . ?
C1 O2 In1 132.6(3) . 4_565 ?
In1 O3 In1 123.4(2) . 4_565 ?
In1 O3 H3A 118.8(11) . . ?
In1 O3 H3A 117.8(11) 4_565 . ?
H3A O3 In1 118.8(11) . . ?
H3A O3 In1 117.8(11) . 4_565 ?
H3A O3 H3A 0(2) . . ?
C3 N1 C5 121.9(18) . . ?
C3 N1 C7 119.7(15) . . ?
C7 N1 C5 118(2) . . ?
N1 C3 H3 119.2 . . ?
O4 C3 N1 121.7(17) . . ?
O4 C3 H3 119.2 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C2 19.6(11) . . . 5_665 ?
O1 C1 O2 In1 -17.0(9) . . . 4_565 ?
C2 C1 O1 In1 -160.5(4) . . . . ?
C2 C1 O2 In1 162.5(4) . . . 4_565 ?
O2 C1 O1 In1 19.0(10) . . . . ?
O2 C1 C2 C2 -160.0(8) . . . 5_665 ?
C5 N1 C3 O4 -3(3) . . . . ?
C7 N1 C3 O4 -179.2(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
