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_4115681
_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_common            ITQ4
_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                 101.552(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   18.510(3)
_cell_length_b                   13.4478(18)
_cell_length_c                   7.6928(10)
_cell_measurement_temperature    290(2)
_cell_volume                     1876.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'Synchrotron X-ray'
_diffrn_radiation_wavelength     0.69940
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6537
_diffrn_reflns_theta_full        29.45
_diffrn_reflns_theta_max         29.45
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.9916
_exptl_crystal_density_diffrn    2.117
_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         0.744
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         3552
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+11.8503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                3231
_reflns_number_total             3552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja016113f_s1_1.cif
_cod_data_source_block           '[BQol,F]IFR290K'
_cod_original_cell_volume        1876.1(4)
_cod_database_code               4115681