Indium alkoxide complexes supported by constrained Schiff-base ligands for the ring-opening (co)polymerization of cyclic esters
Piyawongsiri, Thitirat; Chumsaeng, Phongnarin; Phomphrai, Khamphee; Dalton Transactions  (2025) –; doi:10.1039/D5DT02356D

data_7719886
_publ_section_title
;
 Indium alkoxide complexes supported by constrained Schiff-base ligands
 for the ring-opening (co)polymerization of cyclic esters
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02356D
_journal_year                    2025
_chemical_formula_moiety         'C44 H65 In N2 O3'
_chemical_formula_sum            'C44 H65 In N2 O3'
_chemical_formula_weight         784.80
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-09-18 deposited with the CCDC.	2025-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.651(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2934(7)
_cell_length_b                   33.327(2)
_cell_length_c                   12.3176(9)
_cell_measurement_reflns_used    9785
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.75
_cell_volume                     4068.9(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            56659
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         2.108
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1278 before and 0.0681 after correction.
The Ratio of minimum to maximum transmission is 0.9300.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.053
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.018(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         11529
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0074P)^2^+3.7455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0530
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                11026
_reflns_number_total             11529
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02356d2.cif
_cod_data_source_block           c2
_cod_original_cell_volume        4068.8(5)
_cod_database_code               7719886
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.968
_shelx_estimated_absorpt_t_min   0.906
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.982
 0.018
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C23(H23), C18(H18)
3.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C19(H19A,H19B), C20(H20A,H20B), C39(H39A,H39B), C21(H21A,H21B)
3.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C12(H12)
3.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C31(H31A,H31B,H31C), C37(H37A,H37B,H37C), C43(H43A,H43B,
 H43C), C11(H11A,H11B,H11C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C30(H30A,
 H30B,H30C), C15(H15A,H15B,H15C), C35(H35A,H35B,H35C), C29(H29A,H29B,H29C),
 C10(H10A,H10B,H10C), C16(H16A,H16B,H16C), C9(H9A,H9B,H9C), C36(H36A,H36B,H36C)
;
_shelx_res_checksum              83012
_olex2_submission_special_instructions 'No special instructions were received'