Antimony(V) complexes with a tetradentate ONNO redox-active ligands. Optical, electrochemical and photothermal properties
Baryshnikova, Svetlana V.; Shisterova, Polina; Arsenyev, Maxim V.; Meshcheryakova, Irina N.; Kolevatov, Dmitry S.; Yakushev, Ilya; Aysin, Rinat R.; Kocherova, Tatyana N.; Piskunov, Alexandr Vladimirovich; Dalton Transactions  (2026) –; doi:10.1039/D5DT02666K

data_7719984
_publ_section_title
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 Antimony(V) complexes with a tetradentate ONNO redox-active ligands.
 Optical, electrochemical and photothermal properties
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02666K
_journal_year                    2026
_chemical_formula_moiety         'C65.50 H77 N2 O2 Sb'
_chemical_formula_sum            'C65.5 H77 N2 O2 Sb'
_chemical_formula_weight         1046.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     empirical
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-06-29 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.676(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3867(14)
_cell_length_b                   28.242(2)
_cell_length_c                   18.7780(10)
_cell_measurement_reflns_used    42773
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.538
_cell_measurement_theta_min      1.381
_cell_volume                     5490.0(9)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       \f
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75172
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            105549
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.810
_diffrn_reflns_theta_max         30.538
_diffrn_reflns_theta_min         1.381
_exptl_absorpt_coefficient_mu    0.631
_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            red
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2204
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.00252(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         14164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0461P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11747
_reflns_number_total             14164
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02666k2.cif
_cod_data_source_block           barysh31
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C65.50 H77 N2 O2 Sb'
_cod_database_code               7719984
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.838
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              61726