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_4308169
_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_sum            'I4.03 Np O13'
_chemical_formula_weight         956.41
_chemical_name_common            'neptunium(IV) iodate hydrate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           161
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   21.8675(10)
_cell_length_b                   21.8675(10)
_cell_length_c                   12.9705(8)
_cell_measurement_reflns_used    2753
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.60
_cell_measurement_theta_min      1.86
_cell_volume                     5371.4(5)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '/w scan'
_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  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17314
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.193
_exptl_absorpt_correction_T_max  0.6790
_exptl_absorpt_correction_T_min  0.1369
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXP
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    5.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             7391
_exptl_crystal_size_max          0.009
_exptl_crystal_size_mid          0.009
_exptl_crystal_size_min          0.090
_refine_diff_density_max         3.222
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.409
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2952
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0507P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                2753
_reflns_number_total             2952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070170dsi20070130_120158.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      'R 3 c'
_cod_database_code               4308169