Pure Silica Zeolite-type Frameworks: A Structural Analysis
Wragg, David S.; Morris, Russell E.; Burton, Allen W.; Chemistry of Materials 20 (2008) 1561–; doi:10.1021/cm071824j

data_4001090
_publ_section_title
;
 Pure Silica Zeolite-type Frameworks: A Structural Analysis
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1561
_journal_paper_doi               10.1021/cm071824j
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         'F O32 Si16'
_chemical_formula_sum            'F O32 Si16'
_chemical_formula_weight         980.44
_chemical_name_common            'Zeolite STF- template removed using SQUEEZE'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.2540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4573(2)
_cell_length_b                   18.0966(5)
_cell_length_c                   14.0233(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1867.84(9)
_computing_publication_material  'PLATON (Spek, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.68920
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18568
_diffrn_reflns_theta_full        29.54
_diffrn_reflns_theta_max         29.54
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.666
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_platon_squeeze_details          END
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         5279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+6.3249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                4204
_reflns_number_total             5279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm071824j-file002.cif
_cod_data_source_block           squeeze
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4001090