U(VI) Uranyl Cation-Cation Interactions in Framework Germanates
Jessica M. Morrison; Laura J. Moore-Shay; Peter C. Burns; Inorganic Chemistry 50 (2011) 2272–2277; doi:10.1021/ic1019444

data_4324613
_publ_section_title
;
 U(VI) Uranyl Cation-Cation Interactions in Framework Germanates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2272
_journal_page_last               2277
_journal_paper_doi               10.1021/ic1019444
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'Ba2+, (UO2)2+, (UO6)6-, (GeO4)4-'
_chemical_formula_sum            'Ba Ge2 O38 U11'
_chemical_formula_weight         3508.85
_chemical_name_systematic        'Barium uranyl germanate'
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   notdet
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   10.2012(5)
_cell_length_b                   10.2012(5)
_cell_length_c                   17.1570(12)
_cell_measurement_reflns_used    4168
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.59
_cell_volume                     1546.23(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CrystalMaker v.8.2.3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17102
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    60.657
_exptl_absorpt_correction_T_max  0.7513
_exptl_absorpt_correction_T_min  0.1083
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    7.537
_exptl_crystal_description       platy
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.066
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.005
_refine_diff_density_max         2.065
_refine_diff_density_min         -3.585
_refine_diff_density_rms         0.508
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0403P)^2^+11.7302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                1075
_reflns_number_total             1197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1019444_si_002_2.cif
_cod_data_source_block           final_ba
_cod_database_code               4324613