The role of structural defects in the fluoride-mediated synthesis of aluminosilicate zeolites
Kemp, Kingsley Christian; Altundal, Ömer F.; Jo, Donghui; Huang, Weidong; Wang, Qiang; Deng, Feng; Sastre, German; Hong, Suk Bong; Chemical Science 16 (2025) 7579–7589; doi:10.1039/D5SC00899A

data_1574221
_publ_section_title
;
 The role of structural defects in the fluoride-mediated synthesis of
 aluminosilicate zeolites
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              7579
_journal_page_last               7589
_journal_paper_doi               10.1039/D5SC00899A
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C4 N0.5 O10 Si5'
_chemical_formula_weight         355.47
_chemical_name_common            'As-made PST-22 (135TMP)'
_chemical_name_systematic        zeolite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2024-02-05T22:44
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2024-06-29 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 118.7445(16)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   20.8038(6)
_cell_length_b                   11.76087(35)
_cell_length_c                   10.96997(34)
_cell_measurement_temperature    298
_cell_volume                     2353.29(13)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.692647
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2024-02-05T22:44|PWW|Jo|PAL_5A
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0075
_pd_meas_2theta_range_max        49.9975
_pd_meas_2theta_range_min        3.0025
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_pd_phase_name                   PWW
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_pd_proc_2theta_range_max        49.98794
_pd_proc_2theta_range_min        2.99294
_pd_proc_info_datetime           2024-02-05T22:44:18
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    685.096     2:   -195.222     3:   -35.0167     4:    30.3286    
      5:   -9.51312     6:    12.9686     7:    71.1916     8:   -141.294    
      9:    107.681    10:   -15.3862    11:   -26.3958    12:    31.4151    
     13:   -37.0085    14:   -6.34045    15:    37.9140    16:   -28.7555    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =   38.556 #2(GV)   =   -9.596 #3(GW)   = -227.840
 #4(LX)   =    0.279 #5(LY)   =    0.000 #6(trns) =    0.000
 #7(asym) =   0.2329 #8(shft) =   0.0000 #9(GP)   =  228.326
 #10(stec)=     0.00 #11(ptec)=     0.73 #12(sfec)=     0.00
 #13(L11) =    0.001 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.001 #17(L13) =    0.000 #18(L23) =    0.002
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0884
_pd_proc_ls_prof_wR_expected     0.0285
_pd_proc_ls_prof_wR_factor       0.1238
_pd_proc_number_of_points        6267
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   4.52
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_restraints     50
_refine_ls_R_Fsqd_factor         0.11601
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.820
_reflns_d_resolution_low         9.884
_reflns_limit_h_max              25
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              -13
_reflns_number_total             2242
_cod_data_source_file            d5sc00899a2.cif
_cod_data_source_block           PWW_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (43 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (28 times).

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1574220--1574221.cif.
;
_cod_original_cell_volume        2353.29(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C4 N0.50 O10 Si5'
_cod_database_code               1574221
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000