The Location and Ordering of Fluoride Ions in Pure Silica Zeolites with Framework Types IFR and STF; Implications for the Mechanism of Zeolite Synthesis in Fluoride Media
Luis A. Villaescusa; Paul S. Wheatley; Ivor Bull; Philip Lightfoot; Russell E. Morris; Journal of the American Chemical Society 123 (2001) 8797–8805; doi:10.1021/ja016113f

data_4115682
_publ_section_title
;
 The Location and Ordering of Fluoride Ions in Pure Silica Zeolites with
 Framework Types IFR and STF; Implications for the Mechanism of Zeolite
 Synthesis in Fluoride Media
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8797
_journal_page_last               8805
_journal_paper_doi               10.1021/ja016113f
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C28 H34 F2 N2 O66 Si32'
_chemical_formula_weight         2391.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           8
_symmetry_space_group_name_Hall  'I -2y'
_symmetry_space_group_name_H-M   'I 1 m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.3020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   18.5710(8)
_cell_length_b                   13.4943(6)
_cell_length_c                   7.7153(3)
_cell_measurement_temperature    30(2)
_cell_volume                     1889.08(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      30(2)
_diffrn_measured_fraction_theta_full 0.822
_diffrn_measured_fraction_theta_max 0.822
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.64480
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4955
_diffrn_reflns_theta_full        24.02
_diffrn_reflns_theta_max         24.02
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.9916
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_F_000             1210
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         2360
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.178
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0736P)^2^+17.0055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                2258
_reflns_number_total             2360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja016113f_s1_2.cif
_cod_data_source_block           '[BQol,F]IFR30K'
_cod_database_code               4115682