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_4115683
_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            'C24 H48 F2 N2 O64 Si32'
_chemical_formula_weight         2325.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.2540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_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_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_wavelength     0.68920
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0464
_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_max         29.54
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.666
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_F_000             1184
_refine_diff_density_max         3.958
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.102
_refine_ls_goodness_of_fit_obs   1.190
_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      1.102
_refine_ls_restrained_S_obs      1.190
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_obs          0.0943
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1319P)^2^+19.8891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2713
_refine_ls_wR_factor_obs         0.2633
_reflns_number_observed          4269
_reflns_number_total             5279
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja016113f_s1_3.cif
_cod_data_source_block           '[F,DMABO]-STF'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1319P)^2^+19.8891P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1319P)^2^+19.8891P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4115683