Incorporation of Neptunium(VI) into a Uranyl Selenite
Nathan A. Meredith; Matthew J. Polinski; Jian Lin; Antonio Simonetti; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 51 (2012) 10480–10482; doi:10.1021/ic301682b

data_4330734
_publ_section_title
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 Incorporation of Neptunium(VI) into a Uranyl Selenite
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10480
_journal_page_last               10482
_journal_paper_doi               10.1021/ic301682b
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'Cs[(U O2)(H Se O3)(Se O3)]'
_chemical_formula_sum            'Cs2 H2 O16 Se4 U2'
_chemical_formula_weight         657.87
_chemical_name_common
;
 Cesium Uranyl Hydrogenselenite Selenite
;
_chemical_name_systematic
;
 Cesium Dioxouranium(VI) Hydrogenselenate(IV) Selenate(IV)
;
_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                 100.845(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.8169(5)
_cell_length_b                   10.5942(4)
_cell_length_c                   12.5144(5)
_cell_measurement_reflns_used    4128
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.50
_cell_volume                     1799.13(12)
_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, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11269
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    30.130
_exptl_absorpt_correction_T_max  0.222
_exptl_absorpt_correction_T_min  0.006
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    4.858
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'Thin plate'
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.155
_refine_diff_density_min         -1.879
_refine_diff_density_rms         0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+3.2610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                3807
_reflns_number_total             4128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301682b_si_002_1.cif
_cod_data_source_block           save
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'N/A' 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 
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_cod_database_code               4330734