Mixed-Valence Uranium(V,VI) and Uranyl Oxyhydroxides Synthesized under High-Temperature, High-Pressure Hydrothermal Conditions: Na5[U5O16(OH)2] and Na5[U5O17(OH)]
Hsin-Kuang Liu; Kwang-Hwa Lii; Inorganic Chemistry 52 (2013) 9172–9174; doi:10.1021/ic401690s

data_4335801
_publ_section_title
;
 Mixed-Valence Uranium(V,VI) and Uranyl Oxyhydroxides Synthesized under
 High-Temperature, High-Pressure Hydrothermal Conditions: Na5[U5O16(OH)2]
 and Na5[U5O17(OH)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9172
_journal_page_last               9174
_journal_paper_doi               10.1021/ic401690s
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'H Na5 O18 U5'
_chemical_formula_weight         1594.11
_chemical_name_systematic
; 
 ? 
;
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_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.116(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9369(4)
_cell_length_b                   19.8440(13)
_cell_length_c                   12.7132(9)
_cell_measurement_temperature    296(2)
_cell_volume                     1632.54(19)
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1030
_diffrn_reflns_av_sigmaI/netI    0.1315
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28239
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    49.657
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS program'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    6.486
_exptl_crystal_description       foliated
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         5.402
_refine_diff_density_min         -3.508
_refine_diff_density_rms         0.809
_refine_ls_extinction_coef       0.00021(2)
_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   1.043
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         4068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+4.9469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                2263
_reflns_number_total             4068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401690s_si_003.cif
_cod_data_source_block           hk268
_cod_original_cell_volume        1632.54(18)
_cod_database_code               4335801