Polysubstituted guanidine-based receptors for the selective extraction of pertechnetate anions from high-level waste.
Leksina, Uliana M.; Abramov, Vladimir A.; Matveev, Petr I.; Lemport, Pavel S.; Gopin, Alexander V.; Glushkov, Egor D.; Lyssenko, Konstantin A.; Trigub, Alexander L.; Petrov, Vladimir G.; Ustynyuk, Yuri A.; Nenajdenko, Valentine G.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 4457–4471; doi:10.1039/d6dt00057f

data_7720021
_publ_section_title
;
 Polysubstituted guanidine-based receptors for the selective extraction of
 pertechnetate anions from high-level waste.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4457
_journal_page_last               4471
_journal_paper_doi               10.1039/d6dt00057f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C19 H30 N3, O4 Re, C H Cl3'
_chemical_formula_sum            'C40 H62 Cl6 N6 O8 Re2'
_chemical_formula_weight         1340.05
_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   mixed
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-03-13 deposited with the CCDC.	2026-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                105.781(3)
_cell_angle_beta                 105.390(3)
_cell_angle_gamma                105.550(4)
_cell_formula_units_Z            2
_cell_length_a                   13.4110(16)
_cell_length_b                   13.5417(17)
_cell_length_c                   16.3201(19)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      31.363
_cell_measurement_theta_min      2.35
_cell_volume                     2558.3(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20030
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.393
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    5.093
_exptl_absorpt_correction_T_max  0.0338
_exptl_absorpt_correction_T_min  0.0098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.727
_refine_diff_density_min         -1.909
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         11037
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+36.1360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8829
_reflns_number_total             11037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00057f2.cif
_cod_data_source_block           sad_a
_cod_depositor_comments
'Adding full bibliography for 7720018--7720021.cif.'
_cod_database_code               7720021
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.580
_shelx_estimated_absorpt_t_max   0.657
_shelx_res_checksum              5238