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_7251815
_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       '\w 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/[\s^2^(Fo^2^)+(0.0566P)^2^+0.6460P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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)
;
_shelx_res_checksum              73730
_olex2_submission_special_instructions 'No special instructions were received'