Xanthene-anchored salen-based open- and closed-dinuclear indium complexes: synthesis and photophysical properties
Kim, Yoseph; Lee, Ji Hye; Moon, Hyung kwon; Himchan, Mo; Hwang, Hyonseok; Lee, Junseong; Park, Jun Hui; Kim, Youngjo; Park, Myung Hwan; Dalton Transactions  (2026) –; doi:10.1039/D6DT00428H

data_7720709
_publ_section_title
;
 Xanthene-anchored salen-based open and closed dinuclear indium complexes:
 synthesis and photophysical properties.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7840
_journal_page_last               7847
_journal_paper_doi               10.1039/d6dt00428h
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C96 H90 In2 N4 O6, 4(C3 H7)'
_chemical_formula_sum            'C108 H118 In2 N4 O6'
_chemical_formula_weight         1797.70
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2022-03-14
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2026-02-11 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                88.505(2)
_cell_angle_beta                 86.216(2)
_cell_angle_gamma                75.336(2)
_cell_formula_units_Z            2
_cell_length_a                   15.0203(6)
_cell_length_b                   15.3837(7)
_cell_length_c                   20.1621(9)
_cell_measurement_reflns_used    8426
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.765
_cell_measurement_theta_min      2.194
_cell_volume                     4497.0(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_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  0.0870
_diffrn_reflns_av_unetI/netI     0.1061
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63107
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.742
_diffrn_reflns_theta_min         1.696
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1103 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.6520.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.749
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1103
_refine_ls_number_reflns         17040
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0653
_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^)+(0.0935P)^2^+7.9665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10941
_reflns_number_total             17040
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00428h2.cif
_cod_data_source_block           kyj176_0m
_cod_depositor_comments
'Adding full bibliography for 7720708--7720709.cif.'
_cod_database_code               7720709
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.945
_shelx_estimated_absorpt_t_min   0.919
_olex2_refinement_description
;
1. 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
2. Restrained distances
 C1A-C1B = C1B-C1C = C1C-C1D = C1D-C1E = C1E-C1F
 1.52 with sigma of 0.02
 C1B-C1D = C1C-C1E
 2.54 with sigma of 0.04
 C1A-C1C = C1D-C1F
 2.53 with sigma of 0.04
 C1A-C1B \\sim C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F
 with sigma of 0.02
 C1A-C1C \\sim C1C-C1E \\sim C1B-C1D \\sim C1D-C1F
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C1F) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C1A, C1B, C1C, C1D, C1E, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C98(H98A,H98B), C99(H99A,H99B), C100(H10D,H10E), C101(H10F,H10G), C1B(H1BA,
 H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C1E(H1EA,H1EB)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C11(H11), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18),
 C20(H20), C22(H22), C25(H25), C27(H27), C36(H36), C38(H38), C44(H44), C46(H46),
  C48(H48), C49(H49), C50(H50), C51(H51), C53(H53), C55(H55), C58(H58),
 C60(H60), C68(H68), C69(H69), C70(H70), C77(H77), C78(H78), C79(H79), C83(H83),
  C84(H84), C85(H85), C92(H92), C93(H93), C94(H94)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C30(H30A,H30B,H30C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C97(H97A,H97B,
 H97C), C102(H10H,H10I,H10J), C1A(H1AA,H1AB,H1AC), C1F(H1FA,H1FB,H1FC)
;
_shelx_res_checksum              53018
_shelx_hkl_checksum              14022
_olex2_submission_special_instructions 'No special instructions were received'