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_7720708
_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         'C89 H96 In2 N4 O5, 3.083(C H Cl3)'
_chemical_formula_sum            'C92.09 H99.09 Cl9.25 In2 N4 O5'
_chemical_formula_weight         1899.41
_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                110.1661(12)
_cell_angle_beta                 111.6006(12)
_cell_angle_gamma                92.7788(12)
_cell_formula_units_Z            2
_cell_length_a                   15.4731(4)
_cell_length_b                   17.4895(4)
_cell_length_c                   19.7349(5)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.716
_cell_measurement_theta_min      2.244
_cell_volume                     4566.0(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0329
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63260
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.754
_diffrn_reflns_theta_min         1.365
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0798 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.7632.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             1950
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.609
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         17413
_refine_ls_number_restraints     339
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+13.5052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14062
_reflns_number_total             17413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00428h2.cif
_cod_data_source_block           kyj174-1
_cod_depositor_comments
'Adding full bibliography for 7720708--7720709.cif.'
_cod_database_code               7720708
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.886
_shelx_estimated_absorpt_t_min   0.886
_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
 C92-Cl6 = C92-Cl4 = C92-Cl5
 1.78 with sigma of 0.02
 C91-Cl1 = C91-Cl2 = C91-Cl3
 1.78 with sigma of 0.02
 C96-Cl18 = C96-Cl16 = C96-Cl17
 1.78 with sigma of 0.02
 C94-Cl12 = C94-Cl10 = C94-Cl11
 1.78 with sigma of 0.02
 C95-Cl15 = C95-Cl13 = C95-Cl14
 1.78 with sigma of 0.02
 C93-Cl7 = C93-Cl9 = C93-Cl8
 1.78 with sigma of 0.02
 C97-Cl21 = C97-Cl20 = C97-Cl19
 1.78 with sigma of 0.02
 Cl6-Cl4 \\sim Cl4-Cl5 \\sim Cl5-Cl6
 with sigma of 0.04
 C92-Cl6 \\sim C92-Cl4 \\sim C92-Cl5
 with sigma of 0.02
 C91-Cl1 \\sim C91-Cl2 \\sim C91-Cl3
 with sigma of 0.02
 Cl1-Cl2 \\sim Cl2-Cl3 \\sim Cl3-Cl1
 with sigma of 0.04
 Cl18-Cl16 \\sim Cl16-Cl17 \\sim Cl17-Cl18
 with sigma of 0.04
 C96-Cl18 \\sim C96-Cl16 \\sim C96-Cl17
 with sigma of 0.02
 C94-Cl12 \\sim C94-Cl10 \\sim C94-Cl11
 with sigma of 0.02
 Cl12-Cl10 \\sim Cl10-Cl11 \\sim Cl11-Cl12
 with sigma of 0.04
 C95-Cl15 \\sim C95-Cl13 \\sim C95-Cl14
 with sigma of 0.02
 Cl15-Cl13 \\sim Cl13-Cl14 \\sim Cl14-Cl15
 with sigma of 0.04
 Cl7-Cl9 \\sim Cl9-Cl8 \\sim Cl8-Cl7
 with sigma of 0.04
 C93-Cl7 \\sim C93-Cl9 \\sim C93-Cl8
 with sigma of 0.02
 C97-Cl21 \\sim C97-Cl20 \\sim C97-Cl19
 with sigma of 0.02
 Cl21-Cl20 \\sim Cl20-Cl19 \\sim Cl19-Cl21
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C92 \\sim Cl6 \\sim Cl4 \\sim Cl5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C91 \\sim Cl1 \\sim Cl2 \\sim Cl3: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C96 \\sim Cl18 \\sim Cl16 \\sim Cl17: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C94 \\sim Cl12 \\sim Cl10 \\sim Cl11: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C95 \\sim Cl15 \\sim Cl13 \\sim Cl14: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C93 \\sim Cl7 \\sim Cl9 \\sim Cl8: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C97 \\sim Cl21 \\sim Cl20 \\sim Cl19: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(Cl11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl2) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C92, Cl6, Cl4, Cl5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C91, Cl1, Cl2, Cl3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C96, Cl18, Cl16, Cl17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C94, Cl12, Cl10, Cl11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C95, Cl15, Cl13, Cl14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C93, Cl7, Cl9, Cl8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C97, Cl21, Cl20, Cl19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C92(0.5) H92(0.5) Cl6(0.5) Cl4(0.5) Cl5(0.5) H91(0.5) H91A(0.5)
 Cl1(0.5) Cl2(0.5) Cl3(0.5) C96(0.4) H96(0.4) Cl18(0.4) Cl16(0.4) Cl17(0.4)
 C94(0.33333) H94(0.33333) Cl12(0.33333) Cl10(0.33333) Cl11(0.33333) C95(0.25)
 H95(0.25) Cl15(0.25) Cl13(0.25) Cl14(0.25) C93(0.3) H93(0.3) Cl7(0.3) Cl9(0.3)
 Cl8(0.3) C97(0.3) H97(0.3) Cl21(0.3) Cl20(0.3) Cl19(0.3) Cl23(0.5) Cl22(0.5)
 Cl24(0.5)
6.a Ternary CH refined with riding coordinates:
 C92(H92), C91(H91), C91(H91A), C96(H96), C94(H94), C95(H95), C93(H93), C97(H97)
6.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C40(H40), C64(H64), C5(H5), C20(H20), C48(H48), C62(H62), C87(H87),
 C42(H42), C50(H50), C18(H18), C25(H25), C17(H17), C3(H3), C78(H78), C59(H59),
 C57(H57), C86(H86), C88(H88), C11(H11), C53(H53), C22(H22), C27(H27), C16(H16),
  C77(H77), C15(H15), C52(H52), C79(H79), C54(H54), C55(H55)
6.c Idealised Me refined as rotating group:
 C69(H69A,H69B,H69C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C35(H35A,H35B,H35C), C30(H30A,H30B,H30C), C45(H45A,
 H45B,H45C), C31(H31A,H31B,H31C), C73(H73A,H73B,H73C), C10(H10A,H10B,H10C),
 C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C8(H8A,H8B,H8C), C37(H37A,H37B,H37C),
  C9(H9A,H9B,H9C), C34(H34A,H34B,H34C), C74(H74A,H74B,H74C), C83(H83A,H83B,
 H83C), C72(H72A,H72B,H72C), C84(H84A,H84B,H84C), C71(H71A,H71B,H71C)
;
_shelx_res_checksum              4625
_shelx_hkl_checksum              71355
_olex2_submission_special_instructions 'No special instructions were received'