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_7718118
_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         'C34 H34 Eu N7 O11, C0.9 H0.9 Cl2.7'
_chemical_formula_sum            'C34.9 H34.9 Cl2.7 Eu N7 O11'
_chemical_formula_weight         976.07
_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             2025-02-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-04 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.562(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2958(7)
_cell_length_b                   16.6797(10)
_cell_length_c                   17.8009(9)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.375
_cell_measurement_theta_min      2.314
_cell_volume                     3903.7(4)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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  0.0643
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38169
_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         25.998
_diffrn_reflns_theta_min         2.401
_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    1.860
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0963 before and 0.0684 after correction.
The Ratio of minimum to maximum transmission is 0.7724.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       plate
_exptl_crystal_F_000             1961
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         7669
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0258P)^2^+7.4279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6078
_reflns_number_total             7669
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00076a2.cif
_cod_data_source_block           2097eu
_cod_depositor_comments
'Adding full bibliography for 7718113--7718120.cif.'
_cod_original_formula_sum        'C34.90 H34.90 Cl2.70 Eu N7 O11'
_cod_database_code               7718118
_shelx_shelxl_version_number     2018/3
_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. Restrained distances
 Cl1-C35 = Cl2-C35 = Cl4-C35
 1.78 with sigma of 0.02
3. Others
 Fixed Sof: Cl1(0.9) Cl2(0.9) Cl3(0.8) C8(0.8) H8(0.8) Cl4(0.1) C35(0.1)
 H35(0.1)
4.a Ternary CH refined with riding coordinates:
 C8(H8), C35(H35)
4.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C25(H25A,H25B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C36(H36), C9(H9), C18(H18), C19(H19),
 C20(H20), C29(H29), C30(H30), C31(H31)
4.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C26(H26A,H26B,
 H26C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_shelx_res_checksum              57147
_shelx_hkl_checksum              91039
_olex2_submission_special_instructions 'No special instructions were received'