Caesium thorium silicate, Cs~2~ThSi~6~O~15~
Woodward, Jonathan D.; Almond, Philip M.; Albrecht-Schmitt, Thomas E.; Acta Crystallographica, Section E 61 (2005) i58–i60; doi:10.1107/S1600536805008421

data_2205612
_publ_section_title
;
Caesium thorium silicate, Cs~2~ThSi~6~O~15~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i58
_journal_page_last               i60
_journal_paper_doi               10.1107/S1600536805008421
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Cs2 Th Si6 O15'
_chemical_formula_moiety         'Cs2 O15 Si6 Th'
_chemical_formula_structural     'Cs2 Th Si6 O15'
_chemical_formula_sum            'Cs2 O15 Si6 Th'
_chemical_formula_weight         906.40
_chemical_name_common            'caesium thorium phyllosilicate'
_chemical_name_systematic
;
cesium thorium(IV) silicate
;
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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            4
_cell_length_a                   16.2920(10)
_cell_length_b                   7.2154(6)
_cell_length_c                   13.6800(10)
_cell_measurement_reflns_used    4001
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.50
_cell_volume                     1608.1(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'SHELXP97 (Sheldrick, 1997) and ATOMS (Dowty, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15290
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.254
_exptl_absorpt_correction_T_max  0.75742
_exptl_absorpt_correction_T_min  0.45179
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(SHELXL97; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.039
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.009
_refine_diff_density_max         1.940
_refine_diff_density_min         -1.685
_refine_ls_abs_structure_details 'Flack (1983), 1916 Friedel pairs'
_refine_ls_abs_structure_Flack   0.548(8)
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4001
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0232P)^2^+6.6296P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                3649
_reflns_number_total             4001
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6055.cif
_cod_database_code               2205612