New Insight of Coordination and Extraction of Uranium(VI) with N-Donating Ligands in Room Temperature Ionic Liquids: N,N'-Diethyl-N,N'-ditolyldipicolinamide as a Case Study.
Yuan, Li-Yong; Sun, Man; Mei, Lei; Wang, Lin; Zheng, Li-Rong; Gao, Zeng-Qiang; Zhang, Jing; Zhao, Yu-Liang; Chai, Zhi-Fang; Shi, Wei-Qun; Inorganic chemistry 54 (2015) 1992–1999; doi:10.1021/ic502890w

data_4342313
_publ_section_title
;
 New Insight of Coordination and Extraction of Uranium(VI) with N-Donating
 Ligands in Room Temperature Ionic Liquids:
 N,N'-Diethyl-N,N'-ditolyldipicolinamide as a Case Study.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1992
_journal_page_last               1999
_journal_paper_doi               10.1021/ic502890w
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C50 H54 F12 N6 O6 P2 U'
_chemical_formula_weight         1362.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.199(3)
_cell_length_b                   15.960(3)
_cell_length_c                   26.991(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5569(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            17845
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    3.064
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_refine_diff_density_max         1.191
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         9825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                8746
_reflns_number_total             9825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502890w_si_003.cif
_cod_data_source_block           C2
_cod_depositor_comments
'Adding full bibliography for 4342312--4342313.cif.'
_cod_original_cell_volume        5568.9(19)
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               4342313