Selective recognition of uranyl ions from bulk of thorium(iv) and lanthanide(iii) ions by tetraalkyl urea: a combined experimental and quantum chemical study.
Vats, Bal Govind; Das, Debasish; Sadhu, Biswajit; Kannan, S.; Pius, I. C.; Noronha, D. M.; Sundararajan, Mahesh; Kumar, Mukesh; Dalton transactions (Cambridge, England : 2003) 45 (2016) 10319–10325; doi:10.1039/c6dt01191h

data_7039269
_publ_section_title
;
 Selective recognition of uranyl ions from bulk of thorium(iv) and
 lanthanide(iii) ions by tetraalkyl urea: a combined experimental and
 quantum chemical study.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10319
_journal_page_last               10325
_journal_paper_doi               10.1039/c6dt01191h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C26 H56 Cl2 N4 O4 U'
_chemical_formula_sum            'C26 H56 Cl2 N4 O4 U'
_chemical_formula_weight         797.67
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-04-12
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Olex2 1.2
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2016-04-12 deposited with the CCDC.
2016-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_a                   9.1746(2)
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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omega____ theta____ kappa____ phi______ frames
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  5 omega -107.00  -81.00   1.0000    1.0000
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  6 omega  -74.00   45.00   1.0000    1.0000
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  7 omega   53.00  109.00   1.0000    1.0000
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  8 omega   74.00  147.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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  9 omega   32.00  112.00   1.0000    1.0000
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 10 omega   68.00  153.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577   64.0000 -150.0000 85

 11 omega   21.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -50.0000   30.0000 56

 12 omega   13.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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 13 omega   64.00  153.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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 14 omega   78.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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 15 omega   36.00  136.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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 16 omega   21.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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 17 omega -102.00  -35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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 18 omega   -1.00  155.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289   45.0000    0.0000 156

 19 omega    4.00  157.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289   77.0000   60.0000 153

 20 omega    4.00  157.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289   77.0000  150.0000 153

 21 omega   61.00  158.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577   64.0000  -90.0000 97

 22 omega   49.00  158.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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 23 omega   59.00  158.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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 24 omega   61.00  158.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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 25 omega   56.00  158.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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 26 omega  -20.00   56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -180.0000 76

 27 omega   72.00  157.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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 28 omega    4.00  157.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289   77.0000  -30.0000 153

 29 omega    4.00  157.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289   77.0000 -120.0000 153

 30 omega    6.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -77.0000  -30.0000 106
;
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_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_theta_full        67.684
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_diffrn_source                   'SuperNova (Cu) X-ray Source'
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
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_exptl_crystal_F_000             796
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0971P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01191h2.cif
_cod_data_source_block           exp_18
_cod_depositor_comments
'Adding full bibliography for 7039269--7039271.cif.'
_cod_original_cell_volume        1794.84(7)
_cod_database_code               7039269
_chemical_oxdiff_formula         C26H56N4O4Cl2U1
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.a Ternary CH refined with riding coordinates:
 C7(H7), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C4(H4A,H4B), C10(H10A,H10B)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C),
 C5(H5A,H5B,H5C), C13(H13A,H13B,H13C)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 1386334944.93
_olex2_submission_special_instructions 'No special instructions were received'