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_7204601
_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_formula_sum            'C20 H24 F4 N4 O72 Si36'
_chemical_formula_weight         2559.67
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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             2003-04-30T16:15:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.3952(15)
_cell_length_b                   14.099(3)
_cell_length_c                   18.761(4)
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      30.37
_cell_measurement_theta_min      1.81
_cell_volume                     1956.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_radiation_monochromator  Silicon
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6942
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12895
_diffrn_reflns_theta_full        30.37
_diffrn_reflns_theta_max         30.37
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.6942
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0911P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                2338
_reflns_number_total             2839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300728f.txt
_cod_data_source_block           FER
_cod_database_code               7204601