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_1574220
_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-21 (134TMP)'
_chemical_name_systematic        zeolite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2024-06-23T23:58
_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                 93.013(22)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.3494(15)
_cell_length_b                   11.9607(34)
_cell_length_c                   11.0756(31)
_cell_measurement_temperature    298
_cell_volume                     1236.8(5)
_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     0.7
_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                     2024-06-23T23:58|PWO|Jo|PAL_2D
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.025
_pd_meas_2theta_range_max        40.9875
_pd_meas_2theta_range_min        2.9875
_pd_meas_number_of_points        1521
_pd_phase_name                   PWO
_pd_proc_2theta_range_inc        0.025
_pd_proc_2theta_range_max        40.94405
_pd_proc_2theta_range_min        2.94405
_pd_proc_info_datetime           2024-06-23T23:58:46
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 14 terms.
 Shifted Chebyshev function of 1st kind
      1:    2614.28     2:   -897.075     3:   -42.5785     4:    172.057    
      5:   -274.523     6:   -38.9368     7:    562.107     8:   -474.324    
      9:    171.497    10:    47.7374    11:   -246.064    12:    132.104    
     13:    23.4931    14:   -88.0879    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  21 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =    0.000 #2(GV)   = -127.509 #3(GW)   =   21.747
 #4(GP)   =    2.297 #5(LX)   =   11.561 #6(ptec) =     0.97
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0110 #11(H/L) =   0.0110 #12(eta) =   0.0000
 #13(S400 ) =  5.2E-02 #14(S040 ) =  0.0E+00 #15(S004 ) =  0.0E+00
 #16(S220 ) =  6.9E-01 #17(S202 ) =  1.6E-01 #18(S022 ) =  1.7E+00
 #19(S301 ) =  2.0E-02 #20(S103 ) =  4.4E-02 #21(S121 ) = -7.1E-01
 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        0.0352
_pd_proc_ls_prof_wR_expected     0.0162
_pd_proc_ls_prof_wR_factor       0.0451
_pd_proc_number_of_points        1521
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.60
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_restraints     50
_refine_ls_R_Fsqd_factor         0.06588
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.001
_reflns_d_resolution_low         9.336
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_total             1288
_cod_data_source_file            d5sc00899a2.cif
_cod_data_source_block           PWO_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 (12 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 (29 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_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C4 N0.50 O10 Si5'
_cod_database_code               1574220
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000