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_7039271
_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 Br2 N4 O4 U'
_chemical_formula_sum            'C26 H56 Br2 N4 O4 U'
_chemical_formula_weight         886.59
_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
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-04-12 deposited with the CCDC.
2016-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.086(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9803(4)
_cell_length_b                   13.5484(4)
_cell_length_c                   15.0855(5)
_cell_measurement_reflns_used    7651
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.9990
_cell_measurement_theta_min      4.4080
_cell_volume                     1812.40(12)
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3200
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega   76.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -120.0000 26

  2 omega -101.00   50.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000    0.0000 151

  3 omega   35.00   73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -120.0000 38

  4 omega -157.00  -95.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -95.0000    0.0000 62

  5 omega  -23.00  108.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       54.7289  -95.0000 -120.0000 131

  6 omega    1.00   26.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       54.7289   92.0000 -113.6262 25

  7 omega    4.00  121.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       54.7289 -126.0000   90.0000 117

  8 omega  -30.00  155.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       54.7289   30.0000   90.0000 185

  9 omega  -28.00  153.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       54.7289   30.0000  -90.0000 181

 10 omega    3.00   28.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       56.0000   91.0000   15.3543 25

 11 omega    5.00   31.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       56.0000   90.0000  137.5840 26

 12 omega    7.00   33.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       60.0000   89.0000   97.6047 26

 13 omega   15.00   43.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       64.0000   82.0000 -153.0328 28

 14 omega   12.00   45.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       64.0000   82.0000  -51.6336 33

 15 omega   17.00   43.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       68.0000   80.0000   57.2712 26

 16 omega   17.00   44.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       68.0000   81.0000  150.9756 27

 17 omega  129.00  155.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000   74.7106 26

 18 omega   17.00   47.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       68.0000   79.0000 -107.3443 30

 19 omega   36.00   64.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000   74.7106 28

 20 omega   25.00   51.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       76.0000   76.0000    2.0276 26

 21 omega  124.00  158.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       80.0000   71.0000   25.2719 34

 22 omega   36.00   68.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       80.0000   71.0000   25.2719 32

 23 omega  100.00  142.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       80.0000   72.0000  148.4303 42

 24 omega   30.00   61.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       80.0000   72.0000  148.4303 31

 25 omega  110.00  157.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       84.0000   77.0000  -55.2018 47

 26 omega   33.00   76.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       84.0000   77.0000  -55.2018 43

 27 omega   36.00   66.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       88.0000   53.0000  113.1357 30

 28 omega  132.00  158.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       88.0000   53.0000  113.1357 26

 29 omega   41.00   69.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       92.0000   77.0000 -134.7333 28

 30 omega  106.00  155.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -       92.0000   77.0000 -134.7333 49

 31 omega  132.00  158.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      100.0000   75.0000  -29.6802 26

 32 omega   50.00   76.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      100.0000   75.0000  -29.6802 26

 33 omega  107.00  139.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      104.0000   75.0000  135.0410 32

 34 omega   54.00   90.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      104.0000   75.0000  135.0410 36

 35 omega   12.00  125.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -92.0000  -30.0000 113

 36 omega  104.00  157.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   64.0000  120.0000 53

 37 omega   61.00   87.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   64.0000  120.0000 26

 38 omega   59.00  150.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000  -60.0000 91

 39 omega   60.00  134.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000 -150.0000 74

 40 omega   27.00   81.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -50.0000  150.0000 54

 41 omega   20.00   76.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -50.0000  -30.0000 56

 42 omega   60.00  147.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000  -30.0000 87

 43 omega  114.00  139.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -92.0000   90.0000 25

 44 omega   35.00  106.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000 -180.0000 71

 45 omega   15.00   89.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -92.0000   90.0000 74

 46 omega   59.00  157.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000   60.0000 98

 47 omega   59.00  155.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000 -180.0000 96

 48 omega   48.00   83.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -50.0000   60.0000 35

 49 omega   59.00  158.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000 -120.0000 99

 50 omega   60.00  151.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000  -90.0000 91

 51 omega   59.00  146.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000  150.0000 87

 52 omega   47.00  115.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000  -90.0000 68

 53 omega  122.00  158.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577  112.0000 -180.0000 36

 54 omega   59.00  158.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000    0.0000 99

 55 omega   94.00  131.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000   90.0000 37

 56 omega   59.00   84.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000   90.0000 25

 57 omega   21.00   85.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -64.0000 -120.0000 64

 58 omega  117.00  155.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -64.0000 -120.0000 38

 59 omega   59.00  151.00   1.0000    1.0300
omega____ theta____ kappa____ phi______ frames
    -      109.4577   77.0000   30.0000 92
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Titan'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0101683000
_diffrn_orient_matrix_UB_12      0.1085951000
_diffrn_orient_matrix_UB_13      0.0306463000
_diffrn_orient_matrix_UB_21      -0.0552567000
_diffrn_orient_matrix_UB_22      0.0334342000
_diffrn_orient_matrix_UB_23      -0.0972725000
_diffrn_orient_matrix_UB_31      -0.1643547000
_diffrn_orient_matrix_UB_32      -0.0045170000
_diffrn_orient_matrix_UB_33      0.0172919000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22905
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.230
_diffrn_reflns_theta_min         4.411
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.436
_exptl_absorpt_correction_T_max  0.389
_exptl_absorpt_correction_T_min  0.124
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
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
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.2657
_exptl_crystal_size_mid          0.1386
_exptl_crystal_size_min          0.1082
_refine_diff_density_max         2.839
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0809P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2394
_reflns_number_total             3428
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01191h2.cif
_cod_data_source_block           exp_24
_cod_depositor_comments
'Adding full bibliography for 7039269--7039271.cif.'
_cod_original_cell_volume        1812.40(11)
_cod_database_code               7039271
_chemical_oxdiff_formula         'C26 H56 N4 O4 Br2 U1'
_reflns_odcompleteness_completeness 99.97
_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:
 C10(H10A,H10B), C2(H2A,H2B), C6(H6A,H6B), C4(H4A,H4B)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C5(H5A,H5B,H5C), C3(H3A,H3B,H3C)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 1386753068.12
_olex2_submission_special_instructions 'No special instructions were received'