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_2104698
_publ_section_title
;
 New RE microporous heteropolyhedral silicates containing
 4^1^5^1^6^1^8^2^ tetrahedral sheets
;
_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         'H18 K1.12 La4 Na10.88 O70 Si24'
_chemical_formula_sum            'H4.5 K0.28 La Na2.72 O17.25 Si6'
_chemical_formula_weight         660.16
_chemical_name_common            'Sodium Potassium Lanthanum Silicate Hydrate'
_chemical_name_systematic
;
 Trisodium Lanthanum 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                   7.4217(2)
_cell_length_b                   31.0393(7)
_cell_length_c                   7.19620(10)
_cell_measurement_reflns_used    16947
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.7202
_cell_measurement_theta_min      3.0367
_cell_volume                     1657.75(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.27 (release 29-05-2008 CrysAlis171 .NET)
(compiled May 29 2008,13:12:44)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.27 (release 29-05-2008 CrysAlis171 .NET)
(compiled May 29 2008,13:12:44)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.27 (release 29-05-2008 CrysAlis171 .NET)
(compiled May 29 2008,13:12:44)
;
_computing_molecular_graphics    'Atoms 6.2'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2890
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Oxford X'Calibur Gemini Ultra'
_diffrn_measurement_method       phi/omega
_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  0.0818
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22843
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.79
_diffrn_reflns_theta_min         3.12
_diffrn_standards_number         44433
_exptl_absorpt_coefficient_mu    3.246
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.27 (release 29-05-2008 CrysAlis171 .NET)
(compiled May 29 2008,13:12:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.652
_exptl_crystal_density_meas      2.66
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         6.607
_refine_diff_density_min         -2.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.378
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         3158
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.378
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          3.531
_refine_ls_shift/su_mean         0.065
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                3022
_reflns_number_total             3158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wh5009.cif
_cod_data_source_block           TR06
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'H4.50 K0.28 La Na2.72 O17.25 Si6'
_cod_database_code               2104698