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_7719897
_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         'C8.50 H12 N, O4 Re'
_chemical_formula_sum            'C8.5 H12 N O4 Re'
_chemical_formula_weight         378.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-11-15 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.868(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.9788(17)
_cell_length_b                   4.9855(3)
_cell_length_c                   20.7240(19)
_cell_measurement_reflns_used    4334
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.54
_cell_volume                     2141.6(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0892
_diffrn_reflns_av_unetI/netI     0.1296
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9643
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        23.991
_diffrn_reflns_theta_max         23.991
_diffrn_reflns_theta_min         1.965
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    11.339
_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    2.347
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .16
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.654
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         1681
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      0.655
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0337
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                795
_reflns_number_total             1681
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02176f2.cif
_cod_data_source_block           sza618new1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C8.50 H12 N O4 Re'
_cod_database_code               7719897
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              66602
_shelx_hkl_checksum              81688