High-Temperature, High-Pressure Hydrothermal Synthesis, Crystal Structures, and Spectroscopic Studies of a Uranium(IV) Phosphate (Na10U2P6O24) and the Isotypic Cerium(IV) Phosphate (Na10Ce2P6O24)
Yu-Hsien Lai; Yu-Chih Chang; Tsz-Fung Wong; Wan-Ju Tai; Wen-Jung Chang; Kwang-Hwa Lii; Inorganic Chemistry 52 (2013) 13639–13643; doi:10.1021/ic402208s

data_4336890
_publ_section_title
;
 High-Temperature, High-Pressure Hydrothermal Synthesis, Crystal
 Structures, and Spectroscopic Studies of a Uranium(IV) Phosphate
 (Na10U2P6O24) and the Isotypic Cerium(IV) Phosphate (Na10Ce2P6O24)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13639
_journal_page_last               13643
_journal_paper_doi               10.1021/ic402208s
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ce2 Na10 O24 P6'
_chemical_formula_weight         1079.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   6.9375(14)
_cell_length_b                   16.215(3)
_cell_length_c                   18.765(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2110.9(7)
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3597
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    5.040
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    3.398
_exptl_crystal_description       needle
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.467(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         3597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0202
_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^)+(0.0231P)^2^+5.6201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                3526
_reflns_number_total             3597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402208s_si_003.cif
_cod_data_source_block           nacepo_1
_cod_database_code               4336890