Ab Initio Structure Determination of a Small-Pore Framework Sodium Stannosilicate
Artur Ferreira; Zhi Lin; João Rocha; Cláudia M. Morais; Marta Lopes; Christian Fernandez; Inorganic Chemistry 40 (2001) 3330–3335; doi:10.1021/ic0012571

data_4319932
_publ_contact_author_address
;
      Department of Chemistry
      University of Aveiro
      3810 Aveiro
      Portugal
;
_publ_contact_author_email       rocha@dq.ua.pt
_publ_contact_author_fax         '+351 234 370084'
_publ_contact_author_name        'Prof. Joao Rocha'
_publ_contact_author_phone       '+351 234 370730'
_publ_section_title
;
 Ab Initio Structure Determination of a Small-Pore Framework Sodium
 Stannosilicate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3330
_journal_page_last               3335
_journal_paper_doi               10.1021/ic0012571
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'H4 Na2 O11 Si3 Sn1'
_chemical_formula_structural     'NA2 SN SI3 O9 (H2 O)2'
_chemical_formula_sum            'H4 Na2 O11 Si3 Sn'
_chemical_formula_weight         428.97
_chemical_name_systematic
;
sodium tin trisilicate dihydrate
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_audit_creation_date             2001-11-10S16:06:46-00:00
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9453(5)
_cell_length_b                   10.3439(7)
_cell_length_c                   11.6252(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298
_cell_measurement_theta_max      41.365
_cell_measurement_theta_min      14.044
_cell_measurement_wavelength     1.54056
_cell_volume                     955.42(11)
_computing_cell_refinement       'Treor90 (Werner et al., 1985)'
_computing_data_collection       'Philips X'Pert Data Colector'
_computing_molecular_graphics
'STRUVIR [VRML version of STRUPLO (Fisher, 1985) created by A. LeBail]'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'FullProf (Rodriguez-Carvajal, 1990)'
_computing_structure_solution    'Expo (Altomare et al., 1999)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'Xe sealed gas'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'pw3011-10 proportional detector'
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            491
_diffrn_reflns_theta_full        64.82
_diffrn_reflns_theta_max         64.82
_diffrn_reflns_theta_min         7.02
_diffrn_source                   'ceramic diffraction X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    26.433
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.002
_pd_char_colour                  white
_pd_char_particle_morphology     plate-like
_pd_instr_cons_illum_flag        no
_pd_instr_geometry               Bragg-Brentano
_pd_instr_location               ' ?'
_pd_instr_monochr_post_spec      'curved graphite'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        130.00
_pd_meas_2theta_range_min        10.00
_pd_meas_number_of_points        6001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        130.00
_pd_proc_2theta_range_min        10.00
_pd_proc_ls_background_function  '5th order polynomial function'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0951
_pd_proc_ls_prof_wR_expected     0.0664
_pd_proc_ls_prof_wR_factor       0.128
_pd_spec_mounting                ' packed powder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              16
_pd_spec_size_equat              16
_pd_spec_size_thick              2.4
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.93
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    8
_refine_ls_number_parameters     51
_refine_ls_R_I_factor            0.0495
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_reflns_number_gt                490
_reflns_number_total             491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0012571.cif
_cod_data_source_block           na2snsi3
_cod_depositor_comments
;
 Composite values of the _audit_conform_dict_name, _audit_conform_dict_version
 and _audit_conform_dict_location data items were split and properly recorded
 using a loop.

 Antanas Vaitkus,
 2019-03-01
;
_cod_original_cell_volume        955.4(1)
_cod_database_code               4319932