Atom orientation in the SBU induced conformational isomerism in the hydroxamate-based In-MOFs
Yang, Changmeng; Bai, Yingxiang; Shen, Ruwei; Zhu, Dunru; CrystEngComm  (2026) –; doi:10.1039/D6CE00133E

data_7251817
_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 H9 In N3 O6, 4(H2 O)'
_chemical_formula_sum            'C12 H17 In N3 O10'
_chemical_formula_weight         478.10
_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
_audit_creation_date             2025-12-30
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
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2026-02-05 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                69.137(9)
_cell_angle_beta                 80.529(10)
_cell_angle_gamma                89.638(10)
_cell_formula_units_Z            2
_cell_length_a                   7.085(7)
_cell_length_b                   11.276(11)
_cell_length_c                   14.660(14)
_cell_measurement_reflns_used    3494
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1180
_cell_measurement_theta_min      2.4460
_cell_volume                     1077.7(18)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_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    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.1128
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7189
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.001
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_min         2.943
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.965
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         3747
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0610
_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/[\s^2^(Fo^2^)+(0.0857P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1617
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2836
_reflns_number_total             3747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ce00133e2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7251815--7251817.cif.'
_cod_database_code               7251817
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Restrained distances
 C12A-C10
 1.38 with sigma of 0.01
 C11A-C10
 1.4 with sigma of 0.01
 H11A-C11A
 0.98 with sigma of 0.01
 H4WA-H5WB
 2.2 with sigma of 0.01
 H5WA-H4WD_$2
 2.2 with sigma of 0.01
 H5WA-H4WC_$2
 2.2 with sigma of 0.01
 C5-C4 \\sim C5-C4A
 with sigma of 0.02
 C2-C3 \\sim C2-C3A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C5-C3 \\sim C5-C3A
 with sigma of 0.04
 C2-C4 \\sim C2-C4A
 with sigma of 0.04
 C10-C11 \\sim C10-C11A
 with sigma of 0.02
 C10-C12 \\sim C10-C12A
 with sigma of 0.02
 C9-C11 \\sim C9-C11A
 with sigma of 0.04
 C9-C12 \\sim C9-C12A
 with sigma of 0.04
 C11-C12 \\sim C11A-C12A
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
Uanis(O5W) \\sim Ueq, Uanis(O5WA) \\sim Ueq, Uanis(O4W) \\sim Ueq, Uanis(O4WA)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O3W) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.01
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim
Ueq, Uanis(O2W) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of
0.02
Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C12) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C11)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq, Uanis(C11A) \\sim Ueq: with sigma of 0.006 and sigma for
terminal atoms of 0.012
3. Others
 Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=1-FVAR(1)
 Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=FVAR(1)
 Fixed Sof: C3(0.5) H3(0.5) C3A(0.5) H3A(0.5) C4(0.5) H4(0.5) C4A(0.5)
 H4A(0.5) O4W(0.25) H4WA(0.25) H4WB(0.25) O4WA(0.25) H4WC(0.25) H4WD(0.25)
 O5W(0.25) H5WA(0.25) H5WB(0.25) O5WA(0.25) H5WC(0.25) H5WD(0.25)
4.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O4WA(H4WC,
 H4WD), O5W(H5WA,H5WB), O5WA(H5WC,H5WD)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3A), C4(H4), C4A(H4A), C6(H6), C7(H7), C11(H11), C12(H12),
 C12A(H12A), N1(H1), N2(H2), N3(H3B)
;
_shelx_res_checksum              50260
_olex2_submission_special_instructions 'No special instructions were received'