Structural clues to UO2^2+^/VO^2+^ competition in seawater extraction using amidoxime-based extractants
Steven P. Kelley; Patrick S. Barber; Peter H. K. Mullins; Robin D. Rogers; Chem.Commun. 50 (2014) 12504–; doi:10.1039/C4cc06370H

data_7115773
_publ_section_title
;
 Structural clues to UO2^2+^/VO^2+^ competition in seawater extraction
 using amidoxime-based extractants
;
_journal_name_full               Chem.Commun.
_journal_page_first              12504
_journal_paper_doi               10.1039/C4cc06370H
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C5H10N6O6U, 3(H2O)'
_chemical_formula_sum            'C5 H16 N6 O9 U'
_chemical_formula_weight         542.27
_chemical_name_systematic
'di(aqua)4,5-diamidoximatoimidazoledioxouranium(VI) trihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 67.784(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.7380(6)
_cell_length_b                   21.4891(11)
_cell_length_c                   10.8190(6)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      2.24
_cell_volume                     2741.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7342
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.105
_diffrn_reflns_theta_min         1.727
_exptl_absorpt_coefficient_mu    11.899
_exptl_absorpt_correction_T_max  0.745829
_exptl_absorpt_correction_T_min  0.192334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS, Sheldrick, G. M., 1996'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Water'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         11.810
_refine_diff_density_min         -5.654
_refine_diff_density_rms         0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         7342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0579
_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^)+(0.1123P)^2^+18.7862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6505
_reflns_number_total             7342
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc06370h2.cif
_cod_data_source_block           UO2(4,5-(DAO)Im)(OH2)2x3H2O
_cod_database_code               7115773
_shelxl_version_number           2013-4
_shelx_res_checksum              76242