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_7251816
_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_sum            'C16 H16 In N5 O8'
_chemical_formula_weight         521.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2026-02-05 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.711(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9343(2)
_cell_length_b                   14.2921(2)
_cell_length_c                   12.3625(2)
_cell_measurement_reflns_used    3494
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.1180
_cell_measurement_theta_min      2.4460
_cell_volume                     1840.37(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5206
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.757
_diffrn_reflns_theta_min         5.659
_exptl_absorpt_coefficient_mu    10.812
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.858
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1805
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0534P)^2^+30.3559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1789
_reflns_number_total             1805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ce00133e2.cif
_cod_data_source_block           xty-2_auto
_cod_depositor_comments
'Adding full bibliography for 7251815--7251817.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7251816
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              54156