#------------------------------------------------------------------------------
#$Date: 2026-06-05 20:50:18 +0200 (Fri 05 de Jun de 2026) $
#$Revision: 306371 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/18/7251815.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7251815
loop_
_publ_author_name
'Yang, Changmeng'
'Bai, Yingxiang'
'Shen, Ruwei'
'Zhu, Dunru'
_publ_section_title
;
 Atom orientation in SBU-induced conformational isomerism in
 hydroxamate-based In-MOFs
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2927
_journal_page_last               2936
_journal_paper_doi               10.1039/D6CE00133E
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C12 H8 In N3 O6, H, C3 H7 N O, H2 O'
_chemical_formula_sum            'C15 H18 In N4 O8'
_chemical_formula_weight         497.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-10-25
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-29 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                104.9470(10)
_cell_angle_beta                 101.6770(10)
_cell_angle_gamma                93.1520(10)
_cell_formula_units_Z            2
_cell_length_a                   6.7775(7)
_cell_length_b                   9.2688(9)
_cell_length_c                   15.8288(16)
_cell_measurement_reflns_used    3494
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1180
_cell_measurement_theta_min      2.4460
_cell_volume                     934.77(16)
_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_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6721
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.002
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_min         1.366
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3226
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0346
_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)+(0.0566P)²+0.6460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2905
_reflns_number_total             3226
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ce00133e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7251815--7251817.cif.'
_cod_database_code               7251815
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Restrained distances
 N4-C15
 1.45 with sigma of 0.001
 N4-C14
 1.45 with sigma of 0.001
 C13-N4
 1.36 with sigma of 0.001
 C13-O7
 1.22 with sigma of 0.001
 C13-C14
 2.46 with sigma of 0.04
 C13-C15
 2.45 with sigma of 0.04
 N4-C14 \\sim N4-C15
 with sigma of 0.02
2. Restrained planarity
 C13, C14, C15, N4, O7
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C13 \\sim C14 \\sim C15 \\sim N4 \\sim O7: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C13) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.01
Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(O1W) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.005
4.a Riding coordinates:
 C13(H13), N1(H1), N2(H2), N3(H3A), O1W(H1WA,H1WB)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H), C7(H7), C11(H11), C12(H12)
4.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.28563(4) 0.28671(3) 0.32892(2) 0.02569(12) Uani 1 1 d . . . . .
C1 C 0.5660(6) 0.5573(4) 0.3887(3) 0.0284(9) Uani 1 1 d . . . . .
C2 C 0.6821(6) 0.6987(4) 0.3920(3) 0.0295(9) Uani 1 1 d . . . . .
C3 C 0.8756(7) 0.6981(5) 0.3773(3) 0.0382(11) Uani 1 1 d . . . . .
H3 H 0.936640 0.609597 0.369599 0.046 Uiso 1 1 calc R U . . .
C4 C 0.9790(7) 0.8279(5) 0.3739(3) 0.0370(11) Uani 1 1 d . . . . .
H4 H 1.109764 0.826232 0.364190 0.044 Uiso 1 1 calc R U . . .
C5 C 0.8907(6) 0.9611(4) 0.3849(3) 0.0275(9) Uani 1 1 d . . . . .
C6 C 0.6966(7) 0.9618(5) 0.4012(3) 0.0393(11) Uani 1 1 d . . . . .
H H 0.635765 1.050406 0.409696 0.047 Uiso 1 1 calc R U . . .
C7 C 0.5941(7) 0.8316(5) 0.4047(3) 0.0379(11) Uani 1 1 d . . . . .
H7 H 0.464404 0.833126 0.415668 0.045 Uiso 1 1 calc R U . . .
C8 C 1.0132(6) 1.0962(4) 0.3825(3) 0.0276(9) Uani 1 1 d . . . . .
C9 C 0.3343(8) 0.1501(6) 0.1496(3) 0.0443(12) Uani 1 1 d . . . . .
C10 C 0.4162(8) 0.0730(6) 0.0706(3) 0.0491(13) Uani 1 1 d . . . . .
C11 C 0.3057(9) 0.0397(8) -0.0163(4) 0.0666(18) Uani 1 1 d . . . . .
H11 H 0.174556 0.066209 -0.027826 0.080 Uiso 1 1 calc R U . . .
C12 C 0.6119(9) 0.0335(8) 0.0874(3) 0.0646(18) Uani 1 1 d . . . . .
H12 H 0.687859 0.055775 0.146002 0.077 Uiso 1 1 calc R U . . .
C13 C 0.2056(8) 0.6961(4) 0.0291(4) 0.108(3) Uani 1 1 d D U . . .
H13 H 0.275985 0.682222 -0.016601 0.129 Uiso 1 1 d R U . . .
C14 C 0.1874(16) 0.7028(10) 0.1808(6) 0.174(5) Uani 1 1 d D U . . .
H14A H 0.277909 0.705383 0.236397 0.261 Uiso 1 1 calc R U . . .
H14B H 0.080095 0.622514 0.166591 0.261 Uiso 1 1 calc R U . . .
H14C H 0.130902 0.796675 0.186258 0.261 Uiso 1 1 calc R U . . .
C15 C 0.5025(10) 0.6366(8) 0.1232(9) 0.195(6) Uani 1 1 d D U . . .
H15A H 0.553969 0.633438 0.070644 0.292 Uiso 1 1 calc R U . . .
H15B H 0.501341 0.539255 0.134011 0.292 Uiso 1 1 calc R U . . .
H15C H 0.587752 0.709151 0.173950 0.292 Uiso 1 1 calc R U . . .
N1 N 0.6584(5) 0.4709(4) 0.4339(2) 0.0273(8) Uani 1 1 d . . . . .
H1 H 0.778688 0.459011 0.418680 0.033 Uiso 1 1 d R U . . .
N2 N 0.9436(5) 1.2265(4) 0.4022(2) 0.0292(8) Uani 1 1 d . . . . .
H2 H 0.808563 1.224740 0.384138 0.035 Uiso 1 1 d R U . . .
N3 N 0.1612(7) 0.2032(5) 0.1359(3) 0.0509(11) Uani 1 1 d . . . . .
H3A H 0.141794 0.247825 0.091117 0.061 Uiso 1 1 d R U . . .
N4 N 0.2980(10) 0.6786(4) 0.1098(4) 0.106(2) Uani 1 1 d D U . . .
O2 O 0.3872(5) 0.5198(3) 0.3431(2) 0.0423(8) Uani 1 1 d . . . . .
O1 O 0.5689(4) 0.3294(3) 0.42813(19) 0.0278(6) Uani 1 1 d . . . . .
O3 O 1.0567(4) 1.3547(3) 0.4024(2) 0.0304(7) Uani 1 1 d . . . . .
O4 O 1.1864(4) 1.0864(3) 0.3624(2) 0.0351(7) Uani 1 1 d . . . . .
O5 O 0.0785(5) 0.2697(4) 0.2062(2) 0.0507(9) Uani 1 1 d . . . . .
O6 O 0.4316(5) 0.1584(4) 0.2284(2) 0.0451(8) Uani 1 1 d . . . . .
O7 O 0.0337(9) 0.7314(5) 0.0150(3) 0.1097(19) Uani 1 1 d D U . . .
O1W O 0.7304(19) 0.4070(15) 0.1969(8) 0.261(6) Uani 1 1 d . U . . .
H1WA H 0.842739 0.369963 0.199238 0.313 Uiso 1 1 d R U . . .
H1WB H 0.644408 0.344563 0.205079 0.313 Uiso 1 1 d R U . . .
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'
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
O2 In1 O6 104.58(14) . . ?
O1 In1 O2 76.69(11) . . ?
O1 In1 O4 93.37(11) . 1_445 ?
O1 In1 O6 90.23(11) . . ?
O3 In1 O2 90.75(12) 1_445 . ?
O3 In1 O1 105.83(11) 1_445 . ?
O3 In1 O4 75.68(10) 1_445 1_445 ?
O3 In1 O6 160.11(12) 1_445 . ?
O4 In1 O2 160.50(13) 1_445 . ?
O4 In1 O6 92.03(13) 1_445 . ?
O5 In1 O2 91.81(14) . . ?
O5 In1 O1 159.70(13) . . ?
O5 In1 O3 90.77(12) . 1_445 ?
O5 In1 O4 102.15(14) . 1_445 ?
O5 In1 O6 76.37(12) . . ?
N1 C1 C2 117.2(4) . . ?
O2 C1 C2 121.5(4) . . ?
O2 C1 N1 121.3(4) . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 C7 119.3(4) . . ?
C7 C2 C1 120.5(4) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 118.6(4) . . ?
C4 C5 C8 117.6(4) . . ?
C6 C5 C8 123.7(4) . . ?
C5 C6 H 119.9 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H 119.9 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.7(4) . . ?
C6 C7 H7 119.7 . . ?
N2 C8 C5 119.2(4) . . ?
O4 C8 C5 120.6(4) . . ?
O4 C8 N2 120.2(4) . . ?
N3 C9 C10 119.2(4) . . ?
O6 C9 C10 119.7(5) . . ?
O6 C9 N3 121.1(4) . . ?
C11 C10 C9 122.8(5) . . ?
C11 C10 C12 119.5(5) . . ?
C12 C10 C9 117.7(4) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(5) . 2_655 ?
C12 C11 H11 119.7 2_655 . ?
C10 C12 C11 119.9(5) . 2_655 ?
C10 C12 H12 120.1 . . ?
C11 C12 H12 120.1 2_655 . ?
N4 C13 H13 119.1 . . ?
O7 C13 H13 119.0 . . ?
O7 C13 N4 121.9(6) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
C1 N1 H1 107.3 . . ?
C1 N1 O1 121.4(3) . . ?
O1 N1 H1 107.3 . . ?
C8 N2 H2 115.4 . . ?
C8 N2 O3 120.4(3) . . ?
O3 N2 H2 115.3 . . ?
C9 N3 H3A 114.3 . . ?
C9 N3 O5 120.8(4) . . ?
O5 N3 H3A 114.0 . . ?
C13 N4 C14 118.5(7) . . ?
C13 N4 C15 119.8(8) . . ?
C15 N4 C14 121.7(8) . . ?
C1 O2 In1 111.8(3) . . ?
N1 O1 In1 107.6(2) . . ?
N2 O3 In1 107.7(2) . 1_665 ?
C8 O4 In1 110.8(2) . 1_665 ?
N3 O5 In1 109.8(3) . . ?
C9 O6 In1 111.5(3) . . ?
H1WA O1W H1WB 108.3 . . ?
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 O2 2.171(3) . ?
In1 O1 2.164(3) . ?
In1 O3 2.149(3) 1_445 ?
In1 O4 2.167(3) 1_445 ?
In1 O5 2.117(3) . ?
In1 O6 2.172(3) . ?
C1 C2 1.474(6) . ?
C1 N1 1.310(5) . ?
C1 O2 1.257(5) . ?
C2 C3 1.377(6) . ?
C2 C7 1.384(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(6) . ?
C5 C6 1.391(6) . ?
C5 C8 1.477(6) . ?
C6 H 0.9300 . ?
C6 C7 1.378(6) . ?
C7 H7 0.9300 . ?
C8 N2 1.306(5) . ?
C8 O4 1.278(5) . ?
C9 C10 1.499(7) . ?
C9 N3 1.297(7) . ?
C9 O6 1.268(6) . ?
C10 C11 1.374(7) . ?
C10 C12 1.387(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(8) 2_655 ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 N4 1.3591(10) . ?
C13 O7 1.2197(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 N4 1.4499(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 N4 1.4498(10) . ?
N1 H1 0.9000 . ?
N1 O1 1.387(4) . ?
N2 H2 0.9000 . ?
N2 O3 1.377(4) . ?
N3 H3A 0.8999 . ?
N3 O5 1.367(5) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
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
C1 C2 C3 C4 175.3(4) . . . . ?
C1 C2 C7 C6 -175.2(4) . . . . ?
C1 N1 O1 In1 4.4(4) . . . . ?
C2 C1 N1 O1 -173.8(3) . . . . ?
C2 C1 O2 In1 167.2(3) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C3 C2 C7 C6 1.1(7) . . . . ?
C3 C4 C5 C6 1.3(7) . . . . ?
C3 C4 C5 C8 178.6(4) . . . . ?
C4 C5 C6 C7 -1.1(7) . . . . ?
C4 C5 C8 N2 -172.6(4) . . . . ?
C4 C5 C8 O4 6.5(6) . . . . ?
C5 C6 C7 C2 -0.1(8) . . . . ?
C5 C8 N2 O3 178.6(3) . . . . ?
C5 C8 O4 In1 164.2(3) . . . 1_665 ?
C6 C5 C8 N2 4.6(6) . . . . ?
C6 C5 C8 O4 -176.3(4) . . . . ?
C7 C2 C3 C4 -0.9(7) . . . . ?
C8 C5 C6 C7 -178.3(4) . . . . ?
C8 N2 O3 In1 17.3(4) . . . 1_665 ?
C9 C10 C11 C12 -179.4(6) . . . 2_655 ?
C9 C10 C12 C11 179.4(6) . . . 2_655 ?
C9 N3 O5 In1 5.6(6) . . . . ?
C10 C9 N3 O5 177.8(5) . . . . ?
C10 C9 O6 In1 176.8(4) . . . . ?
C11 C10 C12 C11 -0.1(12) . . . 2_655 ?
C12 C10 C11 C12 0.1(12) . . . 2_655 ?
N1 C1 C2 C3 48.2(6) . . . . ?
N1 C1 C2 C7 -135.5(4) . . . . ?
N1 C1 O2 In1 -11.3(5) . . . . ?
N2 C8 O4 In1 -16.7(5) . . . 1_665 ?
N3 C9 C10 C11 -8.0(9) . . . . ?
N3 C9 C10 C12 172.5(6) . . . . ?
N3 C9 O6 In1 -5.5(7) . . . . ?
O2 C1 C2 C3 -130.4(5) . . . . ?
O2 C1 C2 C7 45.9(6) . . . . ?
O2 C1 N1 O1 4.8(6) . . . . ?
O4 C8 N2 O3 -0.6(6) . . . . ?
O6 C9 C10 C11 169.8(6) . . . . ?
O6 C9 C10 C12 -9.7(9) . . . . ?
O6 C9 N3 O5 0.0(8) . . . . ?
O7 C13 N4 C14 0.00(2) . . . . ?
O7 C13 N4 C15 180.001(14) . . . . ?
