Critical Role of Water Content in the Formation and Reactivity of Uranium, Neptunium, and Plutonium Iodates under Hydrothermal Conditions: Implications for the Oxidative Dissolution of Spent Nuclear Fuel
Travis H. Bray; Jie Ling; Eun Sang Choi; James S. Brooks; James V. Beitz; Richard E. Sykora; Richard G. Haire; David M. Stanbury; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 46 (2007) 3663–3668; doi:10.1021/ic070170d

data_4308168
_publ_section_title
;
Critical Role of Water Content in the Formation and Reactivity of Uranium,
Neptunium, and Plutonium Iodates under Hydrothermal Conditions:
Implications for the Oxidative Dissolution of Spent Nuclear Fuel
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3663
_journal_page_last               3668
_journal_paper_doi               10.1021/ic070170d
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'I4 Np O12'
_chemical_formula_sum            'I4 Np O12'
_chemical_formula_weight         936.60
_chemical_name_common            'Neptunium(IV) iodate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8790(5)
_cell_length_b                   9.8790(5)
_cell_length_c                   5.3063(4)
_cell_measurement_reflns_used    630
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      4.13
_cell_volume                     517.87(5)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Shledrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Shledrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '/w scans'
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4357
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         4.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.017
_exptl_absorpt_correction_T_max  0.2037
_exptl_absorpt_correction_T_min  0.1081
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXREP
_exptl_crystal_colour            grey-green-black
_exptl_crystal_density_diffrn    6.006
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'octagonal bipyramid'
_exptl_crystal_F_000             802
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.960
_refine_diff_density_min         -1.631
_refine_diff_density_rms         0.289
_refine_ls_extinction_coef       0.0115(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.328
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.328
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+4.2849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                630
_reflns_number_total             634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070170dsi20070130_120138.cif
_cod_data_source_block           final
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'nm' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               4308168