High temperature synthesis of two open-framework uranyl silicates with ten-ring channels: Cs2(UO2)2Si8O19 and Rb2(UO2)2Si5O13
Babo, Jean-Marie; Albrecht-Schmitt, Thomas E.; Journal of Solid State Chemistry 197 (2013) 186–190; doi:10.1016/j.jssc.2012.07.048

data_1562792
_publ_section_title
;
 High temperature synthesis of two open-framework uranyl silicates with
 ten-ring channels: Cs2(UO2)2Si8O19 and Rb2(UO2)2Si5O13
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              186
_journal_page_last               190
_journal_paper_doi               10.1016/j.jssc.2012.07.048
_journal_volume                  197
_journal_year                    2013
_chemical_formula_moiety         Rb2(UO2)2(Si5O13)
_chemical_formula_sum            'Br0 O4.25 Rb0.5 Se0 Si1.25 U0.5'
_chemical_formula_weight         264.86
_chemical_name_common            'rubidium uranyl silicate'
_space_group_IT_number           21
_space_group_name_Hall           'C 2 2'
_space_group_name_H-M_alt        'C 2 2 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C 2 2 2'
_atom_sites_solution_hydrogens   geom
_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            8
_cell_length_a                   7.1181(13)
_cell_length_b                   17.949(3)
_cell_length_c                   7.0568(12)
_cell_measurement_temperature    298(2)
_cell_volume                     901.6(3)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5346
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         4.22
_exptl_absorpt_coefficient_mu    23.714
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_density_diffrn    3.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.065
_refine_diff_density_max         3.015
_refine_diff_density_min         -2.812
_refine_diff_density_rms         0.275
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(7)
_refine_ls_extinction_coef       0.00057(18)
_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   1.203
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0271P)^2^+24.4143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                1000
_reflns_number_total             1046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-197-186.cif
_cod_data_source_block           Rb2(UO2)2(Si5O13)
_cod_original_sg_symbol_H-M      C222
_cod_original_formula_sum        'Br0 O4.25 Rb0.50 Se0 Si1.25 U0.50'
_cod_database_code               1562792