Steric hindrance of phenanthroline diamides enables a hundredfold increase in Am(III) extraction efficiency.
Avagyan, Nane A.; Zonov, Roman V.; Lemport, Pavel S.; Evsiunina, Mariia V.; Matveev, Petr I.; Roznyatovsky, Vitaly A.; Averin, Alexei D.; Kalle, Paulina; Tafeenko, Victor A.; Soloveva, Svetlana A.; Nelyubina, Yulia V.; Petrov, Vladimir G.; Ustynyuk, Yuri A.; Nenajdenko, Valentine G.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 5425–5437; doi:10.1039/d5dt00076a

data_7718115
_publ_section_title
;
 Steric hindrance of phenanthroline diamides enables a hundredfold
 increase in Am(III) extraction efficiency.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5425
_journal_page_last               5437
_journal_paper_doi               10.1039/d5dt00076a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C38 H42 Eu N7 O11, C H Cl3, 0.5(C7 H8)'
_chemical_formula_sum            'C42.5 H47 Cl3 Eu N7 O11'
_chemical_formula_weight         1090.18
_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
_audit_creation_date             2024-10-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-10-27 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.531(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7236(10)
_cell_length_b                   11.2923(6)
_cell_length_c                   25.2063(14)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.480
_cell_measurement_theta_min      2.438
_cell_volume                     4646.8(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART Photon II'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44171
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.193
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1104 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.7189.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       plate
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9120
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0131P)^2^+15.3997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7117
_reflns_number_total             9120
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00076a2.cif
_cod_data_source_block           2105eu
_cod_depositor_comments
'Adding full bibliography for 7718113--7718120.cif.'
_cod_original_formula_sum        'C42.50 H47 Cl3 Eu N7 O11'
_cod_database_code               7718115
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.954
_shelx_estimated_absorpt_t_min   0.639
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C41) = Uanis(C44)
Uanis(C42) = Uanis(C45)
Uanis(C40) = Uanis(C43)
3. Rigid body (RIGU) restrains
 C46, C40, C45, C44, C43, C42, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C42(0.5) H42(0.5) C43(0.5) H43(0.5) C44(0.5) H44(0.5) C45(0.5)
 H45(0.5) C40(0.5) C41(0.5) H41(0.5) C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5)
5.a Ternary CH refined with riding coordinates:
 C39(H39)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C22(H22A,H22B), C24(H24A,H24B), C27(H27A,H27B), C35(H35A,
 H35B), C37(H37A,H37B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C18(H18), C19(H19), C20(H20),
 C31(H31), C32(H32), C33(H33), C42(H42), C43(H43), C44(H44), C45(H45), C41(H41)
5.d Fitted hexagon refined as free rotating group:
 C42(C43,C44,C45,C40,C41)
5.e Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C28(H28A,H28B,
 H28C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C46(H46A,H46B,H46C)
;
_shelx_res_checksum              76638
_shelx_hkl_checksum              75568
_olex2_submission_special_instructions 'No special instructions were received'