Cation‒cation interactions and cation exchange in a series of isostructural framework uranyl tungstates
Balboni, Enrica; Burns, Peter C.; Journal of Solid State Chemistry 213 (2014) 1–8; doi:10.1016/j.jssc.2014.02.001

data_1562434
_publ_section_title
;
 Cation--cation interactions and cation exchange in a series of
 isostructural framework uranyl tungstates
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               8
_journal_paper_doi               10.1016/j.jssc.2014.02.001
_journal_volume                  213
_journal_year                    2014
_chemical_formula_sum            'K0.98 O17 Tl0.02 U3 W'
_chemical_formula_weight         1211.93
_chemical_name_common            K(UO2)WO6(OH)(H2O)3
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monolcinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.914(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.887(5)
_cell_length_b                   10.272(4)
_cell_length_c                   11.305(5)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.403
_cell_measurement_theta_min      2.5575
_cell_volume                     1464.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'BRUKER AXS Quazar-II CCD-4K'
_diffrn_measurement_method       'phi-omega scan'
_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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4994
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    41.463
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.03'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.431
_refine_diff_density_min         -2.734
_refine_diff_density_rms         0.576
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2815
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                2365
_reflns_number_total             2815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-213-1.cif
_cod_data_source_block           3Tl-RT
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1562434