The location of fluoride and organic guests in ?as-made? pure silica zeolites FER and CHA
Villaescusa, Luis A.; Bull, Ivor; Wheatley, Paul S.; Lightfoot, Philip; Morris, Russell E.; Journal of Materials Chemistry 13 (2003) 1978–; doi:10.1039/b300728f

data_7204600
_publ_section_title
;
 The location of fluoride and organic guests in ?as-made? pure silica
 zeolites FER and CHA
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1978
_journal_paper_doi               10.1039/b300728f
_journal_volume                  13
_journal_year                    2003
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C39 H24 F3 N3 O72 Si36'
_chemical_formula_structural     'C39 H24 F3 N3 O72 Si36'
_chemical_formula_sum            'C39 H24 F3 N3 O72 Si36'
_chemical_formula_weight         2754.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2002-02-18T16:31:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   13.4902(10)
_cell_length_b                   13.4902(9)
_cell_length_c                   14.7578(11)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.09
_cell_measurement_theta_min      2.22
_cell_measurement_wavelength     0.6984
_cell_volume                     2325.9(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6984
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3220
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.61
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1386
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         809
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0877P)^2^+22.5326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                756
_reflns_number_total             809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300728f.txt
_cod_data_source_block           CHA
_cod_original_sg_symbol_Hall     '-R 3 m'
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               7204600