New RE microporous heteropolyhedral silicates containing 4^1^5^1^6^1^8^2^ tetrahedral sheets
Cadoni, Marcella; Cheah, Yan Ling; Ferraris, Giovanni; Acta Crystallographica Section B 66 (2010) 158–164; doi:10.1107/S0108768109055359

data_2104697
_publ_section_title
;
 New RE microporous heteropolyhedral silicates containing
 4^1^5^1^6^1^8^2^ tetrahedral sheets
;
_journal_coeditor_code           WH5009
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              158
_journal_page_last               164
_journal_paper_doi               10.1107/S0108768109055359
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'Ce1 H4.5 Na2.74 K0.26 O17.25 Si6'
_chemical_formula_sum            'Ce H4.5 K0.26 Na2.74 O17.25 Si6'
_chemical_formula_weight         662.35
_chemical_name_common            'Sodium Potassium Cerium Silicate Hydrate'
_chemical_name_systematic
'Trisodium Cerium Phyllo-hexasilicate Dihydrate'
_space_group_IT_number           35
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2 -2'
_symmetry_space_group_name_H-M   'C m m 2'
_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                   7.41280(10)
_cell_length_b                   30.9652(6)
_cell_length_c                   7.17560(10)
_cell_measurement_reflns_used    12761
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.5932
_cell_measurement_theta_min      3.1202
_cell_volume                     1647.08(5)
_computing_cell_refinement
;
        crysalis red, oxford diffraction ltd.,
        version 1.171.32.13 (release 29-11-2007 crysalis171 .net)
        (compiled nov 29 2007,17:23:28)
        empirical absorption correction using spherical harmonics,
 implemented in scale3 abspack scaling algorithm.
;
_computing_data_collection
;
        crysalis red, oxford diffraction ltd.,
        version 1.171.32.13 (release 29-11-2007 crysalis171 .net)
        (compiled nov 29 2007,17:23:28)
        empirical absorption correction using spherical harmonics,
 implemented in scale3 abspack scaling algorithm.
;
_computing_data_reduction
;
        crysalis red, oxford diffraction ltd.,
        version 1.171.32.13 (release 29-11-2007 crysalis171 .net)
        (compiled nov 29 2007,17:23:28)
        empirical absorption correction using spherical harmonics,
 implemented in scale3 abspack scaling algorithm.
;
_computing_molecular_graphics    'ATOMS 6.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.289
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Oxford X'Calibur Gemini Ultra'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26071
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.71
_diffrn_reflns_theta_min         3.13
_diffrn_standards_number         26071
_exptl_absorpt_coefficient_mu    3.428
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.88642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        crysalis red, oxford diffraction ltd.,
        version 1.171.32.13 (release 29-11-2007 crysalis171 .net)
        (compiled nov 29 2007,17:23:28)
        empirical absorption correction using spherical harmonics,
 implemented in scale3 abspack scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.036
_refine_diff_density_max         2.634
_refine_diff_density_min         -0.747
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.644
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         3182
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.643
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0326
_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^)+(0.1116P)^2^+16.3552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                2987
_reflns_number_total             3182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wh5009.cif
_cod_data_source_block           TR05
_cod_original_formula_sum        'H4.50 Ce K0.26 Na2.74 O17.25 Si6'
_cod_database_code               2104697