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_7720018
_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         'C21 H30 N3, C H Cl3, Cl'
_chemical_formula_sum            'C22 H31 Cl4 N3'
_chemical_formula_weight         479.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   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                90
_cell_angle_beta                 91.067(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8314(4)
_cell_length_b                   13.3665(6)
_cell_length_c                   18.6866(9)
_cell_measurement_reflns_used    584
_cell_measurement_temperature    129(2)
_cell_measurement_theta_max      20.77
_cell_measurement_theta_min      2.18
_cell_volume                     2455.21(19)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      129(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23698
_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         28.999
_diffrn_reflns_theta_min         2.180
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1152 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.8868.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_transmission_factor_max   0.831
_exptl_transmission_factor_min   0.694
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         6540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0432P)^2^+1.4112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1228
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5193
_reflns_number_total             6540
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00057f2.cif
_cod_data_source_block           ava
_cod_depositor_comments
'Adding full bibliography for 7720018--7720021.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7720018
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.903
_shelx_estimated_absorpt_t_max   0.920
_shelx_res_checksum              97668