Luminescent indium complexes with ONN-donor Schiff bases: syntheses, structures, and DFT investigations
Ershova, Irina V.; Baryshnikova, Svetlana V.; Arsenyev, Maxim V.; Belikov, Alexey A.; Yakushev, Ilya A.; Dorovatovskii, Pavel V.; Ilichev, Vasily A.; Ketkov, Sergey Yu.; Piskunov, Alexandr V.; New Journal of Chemistry 49 (2025) 4933–4942; doi:10.1039/D4NJ04755A

data_7063672
_publ_section_title
;
 Luminescent indium complexes with ONN-donor Schiff bases: syntheses,
 structures, and DFT investigations
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4933
_journal_page_last               4942
_journal_paper_doi               10.1039/D4NJ04755A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C28 H28 In2 N6 O6'
_chemical_formula_sum            'C28 H28 In2 N6 O6'
_chemical_formula_weight         774.20
_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_method           SHELXL-2018/3
_audit_update_record
;
2024-06-10 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                77.261(5)
_cell_angle_beta                 82.036(18)
_cell_angle_gamma                89.638(19)
_cell_formula_units_Z            1
_cell_length_a                   7.9004(19)
_cell_length_b                   8.4003(17)
_cell_length_c                   11.382(3)
_cell_measurement_reflns_used    2060
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.960
_cell_measurement_theta_min      1.962
_cell_volume                     729.4(3)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        XDS
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       \f
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75268
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5470
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        26.847
_diffrn_reflns_theta_max         26.960
_diffrn_reflns_theta_min         1.962
_exptl_absorpt_coefficient_mu    1.893
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_meas      ?
_exptl_crystal_description       nugget
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.325
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0358P)^2^+2.1340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2240
_reflns_number_total             2549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj04755a2.cif
_cod_data_source_block           ersh14
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7063671--7063674.cif.
;
_cod_database_code               7063672
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.895
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              62225
_shelx_hkl_checksum              87697