Selective Extraction of Americium(III) over Europium(III) with the Pyridylpyrazole Based Tetradentate Ligands: Experimental and Theoretical Study.
Wang, Jieru; Su, Dongping; Wang, Dongqi; Ding, Songdong; Huang, Chao; Huang, Huang; Hu, Xiaoyang; Wang, Zhipeng; Li, Shimeng; Inorganic chemistry 54 (2015) 10648–10655; doi:10.1021/acs.inorgchem.5b01452

data_4346431
_publ_section_title
;
 Selective Extraction of Americium(III) over Europium(III) with the
 Pyridylpyrazole Based Tetradentate Ligands: Experimental and Theoretical
 Study.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10648
_journal_page_last               10655
_journal_paper_doi               10.1021/acs.inorgchem.5b01452
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C19 H20 Eu N8 O7, N O3'
_chemical_formula_sum            'C19 H20 Eu N9 O10'
_chemical_formula_weight         686.40
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
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Olex2 1.2
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
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  1 omega  -31.00   53.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
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  2 omega   20.00  104.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
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  3 omega  -33.00   55.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
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  4 omega   23.00   90.00   1.0000    2.2000
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  5 omega   39.00  109.00   1.0000    8.7900
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  6 omega   38.00   91.00   1.0000    8.7900
omega____ theta____ kappa____ phi______ frames
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  7 omega   38.00   91.00   1.0000    8.7900
omega____ theta____ kappa____ phi______ frames
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  8 omega   38.00   91.00   1.0000    8.7900
omega____ theta____ kappa____ phi______ frames
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  9 omega   38.00   91.00   1.0000    8.7900
omega____ theta____ kappa____ phi______ frames
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 10 omega   39.00  109.00   1.0000    8.7900
omega____ theta____ kappa____ phi______ frames
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 11 omega   90.00  175.00   1.0000    8.7900
omega____ theta____ kappa____ phi______ frames
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 12 omega   39.00  109.00   1.0000    8.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   60.0000 70

 13 omega   87.00  178.00   1.0000    8.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   60.0000 91

 14 omega   41.00  126.00   1.0000    8.7900
omega____ theta____ kappa____ phi______ frames
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 15 omega   10.00  104.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000   60.0000 94

 16 omega   10.00  104.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000  -30.0000 94

 17 omega    1.00   75.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -99.0000  -90.0000 74

 18 omega   20.00  104.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000  150.0000 84

 19 omega   87.00  134.00   1.0000    8.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -90.0000 47
;
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_diffrn_orient_matrix_UB_21      -0.0366356000
_diffrn_orient_matrix_UB_22      -0.1121612000
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_diffrn_orient_matrix_UB_33      0.0968912000
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0522
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_diffrn_reflns_theta_max         67.075
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_diffrn_source                   'Enhance (Cu) X-ray Source'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
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_exptl_crystal_density_diffrn    1.827
_exptl_crystal_description
;
;
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0930P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C4(H4A,H4B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C34(H34), C35(H35), C46(H46), C47(H47), C76(H76), C5(H5), C6(H6),
 C7(H7), C9(H9), C10(H10), C12(H12)
;
_shelx_res_checksum              58862
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_olex2_submission_special_instructions 'No special instructions were received'