Novel hydrophilic cationic receptors for binding pertechnetate anion in aqueous solutions. Quantum-chemical modeling, synthesis, structure and properties
Ustynyuk, Yuri; Gloriozov, Igor P.; Sizova, Zoia; Zhokhova, Nelly; Leksina, Uliana; Fominykh, Anna; Matveev, Petr I.; Petrov, Vladimir G.; Tafeenko, Viktor; Gopin, Alexander; Nenajdenko, Valentine; Dalton Transactions  (2025) –; doi:10.1039/D5DT02176F

data_7719898
_publ_section_title
;
 Novel hydrophilic cationic receptors for binding pertechnetate anion in
 aqueous solutions. Quantum-chemical modeling, synthesis, structure and
 properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02176F
_journal_year                    2025
_chemical_formula_moiety         'C13 H16 N2, 2(O4 Re)'
_chemical_formula_sum            'C13 H16 N2 O8 Re2'
_chemical_formula_weight         700.68
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-11-18 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.590(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7103(5)
_cell_length_b                   12.8430(5)
_cell_length_c                   10.8220(4)
_cell_measurement_reflns_used    20542
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.94
_cell_volume                     1766.47(12)
_computing_cell_refinement
;
X-AREA
  Stoe & Cie (2002). Stoe & Cie, Darmstadt, Germany.
;
_computing_data_collection
;
X-AREA,
  Stoe & Cie (2002). Stoe & Cie, Darmstadt, Germany.
;
_computing_data_reduction
;
X-AREA, X-RED
  Stoe & Cie (2002). Stoe & Cie, Darmstadt, Germany.
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'Platon, A.L.Spek,2009'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
;
SHELXT:  Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.
;
_diffrn_ambient_temperature      295
_diffrn_detector                 Pilatus100K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  stoe
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            43408
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         2.254
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    13.736
_exptl_absorpt_correction_T_max  0.604
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.635
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          .16
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .11
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.00108(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.787
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.787
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0168P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2242
_reflns_number_total             3472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02176f2.cif
_cod_data_source_block           SZA384NEW1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719898
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              68123
_shelx_hkl_checksum              85942