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_7719983
_publ_section_title
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 Antimony(V) complexes with a tetradentate ONNO redox-active ligands.
 Optical, electrochemical and photothermal properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02666K
_journal_year                    2026
_chemical_formula_moiety         'C52 H59 N2 O2 Sb, 0.5(C6 H14)'
_chemical_formula_sum            'C55 H66 N2 O2 Sb'
_chemical_formula_weight         908.84
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.677(3)
_cell_length_b                   22.677(3)
_cell_length_c                   18.449(4)
_cell_measurement_reflns_used    13874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.315
_cell_measurement_theta_min      1.900
_cell_volume                     9487(3)
_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 0.993
_diffrn_measured_fraction_theta_max 0.992
_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  0.0945
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            43275
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.810
_diffrn_reflns_theta_max         27.315
_diffrn_reflns_theta_min         1.900
_exptl_absorpt_coefficient_mu    0.719
_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            black
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.468
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_coef       0.00093(12)
_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   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         8996
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+8.0851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                7265
_reflns_number_total             8996
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02666k2.cif
_cod_data_source_block           barysh23
_cod_depositor_comments
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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 
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_cod_database_code               7719983
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.965
_shelx_res_checksum              63371