Mixed-Valence Uranium Germanate and Silicate: Csx(UVO)(UIV/VO)2(Ge2O7)2 (x = 3.18) and Cs4(UVO)(UIV/VO)2(Si2O7)2
Chun-Liang Chen; Quang Bac Nguyen; Chih-Shan Chen; Kwang-Hwa Lii; Inorganic Chemistry 51 (2012) 7463–7465; doi:10.1021/ic301091f

data_4329780
_publ_section_title
;
 Mixed-Valence Uranium Germanate and Silicate: Csx(UVO)(UIV/VO)2(Ge2O7)2
 (x = 3.18) and Cs4(UVO)(UIV/VO)2(Si2O7)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7463
_journal_page_last               7465
_journal_paper_doi               10.1021/ic301091f
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         Cs4(UO)(UO)2(Si2O7)2
_chemical_formula_sum            'Cs4 O17 Si4 U3'
_chemical_formula_weight         1630.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 107.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.594(2)
_cell_length_b                   7.5438(15)
_cell_length_c                   11.894(2)
_cell_measurement_temperature    293(2)
_cell_volume                     992.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3711
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    31.962
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    5.455
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.526
_refine_diff_density_min         -3.233
_refine_diff_density_rms         0.348
_refine_ls_extinction_coef       0.00111(9)
_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   1.133
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0391P)^2^+8.1704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                1284
_reflns_number_total             1315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301091f_si_003_2.cif
_cod_data_source_block           csusio
_cod_original_cell_volume        992.5(3)
_cod_database_code               4329780