Cs8UIV(UVIO2)3(Ge3O9)3.3H2O: A Mixed-Valence Uranium Germanate with 9-Ring Channels
Quang Bac Nguyen; Hsin-Kuan Liu; Wen-Jung Chang; Kwang-Hwa Lii; Inorganic Chemistry 50 (2011) 4241–4243; doi:10.1021/ic200508v

data_4325124
_publ_section_title
;
 Cs8UIV(UVIO2)3(Ge3O9)3.3H2O: A Mixed-Valence Uranium Germanate with
 9-Ring Channels
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4241
_journal_page_last               4243
_journal_paper_doi               10.1021/ic200508v
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Cs8 Ge9 H6 O36 U4'
_chemical_formula_weight         3250.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_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            2
_cell_length_a                   14.8850(7)
_cell_length_b                   14.8850(7)
_cell_length_c                   11.0320(6)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.43
_cell_volume                     2116.81(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23504
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    28.404
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5333
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Light-Brown
_exptl_crystal_density_diffrn    5.100
_exptl_crystal_description       Polyhedra
_exptl_crystal_F_000             2780
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.437
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       0.00100(5)
_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   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+13.2039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                1637
_reflns_number_total             1860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200508v_si_001.cif
_cod_data_source_block           1
_cod_database_code               4325124