Two new silicate structures based on a rhodesite-type heteropolyhedral microporous framework
Cadoni, Marcella; Ferraris, Giovanni; Acta Crystallographica Section B 66 (2010) 151–157; doi:10.1107/S0108768109050009

data_2104696
_publ_section_title
;
 Two new silicate structures based on a rhodesite-type heteropolyhedral
 microporous framework
;
_journal_coeditor_code           WH5008
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              151
_journal_page_last               157
_journal_paper_doi               10.1107/S0108768109050009
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'Na4 Sr1 Si8 O19, 4(H2 O1)'
_chemical_formula_sum            'H8 Na4 O23 Si8 Sr'
_chemical_formula_weight         780.36
_chemical_name_common            'Sodium Strontium Silicate hydrate'
_chemical_name_systematic
'TetraSodium BisStrontium  OctaSilicate TetraHydrate'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.5380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.4102(3)
_cell_length_b                   7.02920(10)
_cell_length_c                   13.3140(2)
_cell_measurement_reflns_used    9594
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.7
_cell_measurement_theta_min      3.0
_cell_volume                     2095.24(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)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.13 (release 29-11-2007 CrysAlis171 .NET)
(compiled Nov 29 2007,17:23:28)
;
_computing_data_reduction        'CrysAlisPro 171.32.13'
_computing_molecular_graphics    'ATOMS 6.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2890
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.943
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27441
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.65
_diffrn_reflns_theta_min         3.04
_diffrn_standards_number         27441
_exptl_absorpt_coefficient_mu    3.226
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44789
_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    2.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.932
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.617
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.617
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                5007
_reflns_number_total             7245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wh5008.cif
_cod_data_source_block           TR010
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_Hall     'P -2yc'
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               2104696