Retrosynthetic Co-Templating Method for the Preparation of Silicoaluminophosphate Molecular Sieves
Turrina, Alessandro; Garcia, Raquel; Cox, Paul A.; Casci, John L.; Wright, Paul A.; Chemistry of Materials 28 (2016) 4998–; doi:10.1021/acs.chemmater.6b01676

data_4003257
_publ_section_title
;
 Retrosynthetic Co-Templating Method for the Preparation of
 Silicoaluminophosphate Molecular Sieves
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4998
_journal_paper_doi               10.1021/acs.chemmater.6b01676
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         'Al54 P40.5 Si13.5 O216'
_chemical_formula_sum            'Al O4 P0.75 Si0.25'
_chemical_formula_weight         121.23
_chemical_name_common
'SAPO SFW calcined dehydrated(trimethylamine,diDABCO-C6)'
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_date             2015-02-08T13:53
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2015-02-08T13:53  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            54
_cell_length_a                   13.79540(18)
_cell_length_b                   13.7954
_cell_length_c                   44.6461(15)
_cell_measurement_temperature    295
_cell_volume                     7358.4(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295
_diffrn_detector                 'Linear PSD'
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   X-ray
_exptl_absorpt_coefficient_mu    5.202
_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.
;
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             3226.5
_pd_block_id
2015-02-08T13:53|SAPO-SFW_calcined_(diDABCO-C6)|A_Turrina|Stoe_STADI_P01
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        79.99
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        7700
_pd_phase_name
'from C:/gsas/PhD/SAPO-SFW/SFW_calc2/SAPO SFW_calcined.cif'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        79.99
_pd_proc_2theta_range_min        3.0
_pd_proc_info_datetime           2015-02-08T13:53:01
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 30 terms.
 Shifted Chebyshev function of 1st kind
      1:    467.429     2:   -331.169     3:    89.7014     4:    16.7791    
      5:   -3.25076     6:   -104.646     7:    131.439     8:   -85.6403    
      9:    17.6546    10:    23.2579    11:   -9.56130    12:   -35.8197    
     13:    59.6009    14:   -55.3147    15:    29.8344    16:  -0.278517    
     17:   -12.2474    18:    7.99585    19:    5.62147    20:   -11.0796    
     21:   -2.20371    22:    15.7130    23:   -17.8348    24:    9.00735    
     25:   0.119234    26:   -7.14369    27:    6.35353    28:   -6.21535    
     29:   0.269281    30:   0.509806    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  16 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)   =  451.919 #2(GV)   =   52.760 #3(GW)   =   15.069
 #4(GP)   =    0.000 #5(LX)   =    5.475 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =  -4.0030 #9(sfec) =     0.00
 #10(S/L) =   0.0234 #11(H/L) =   0.0294 #12(eta) =   0.0000
 #13(S400 ) =  0.0E+00 #14(S004 ) =  1.2E-03 #15(S202 ) = -2.3E-03
 #16(S310 ) =  1.4E-03 #17(S211 ) =  0.0E+00
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0447
_pd_proc_ls_prof_wR_expected     0.0361
_pd_proc_ls_prof_wR_factor       0.0574
_pd_proc_number_of_points        7700
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.64
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_restraints     60
_refine_ls_R_Fsqd_factor         0.04869
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.200
_reflns_d_resolution_low         14.882
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              -5
_reflns_limit_l_max              37
_reflns_limit_l_min              -38
_reflns_number_total             1007
_cod_data_source_file            cm6b01676_si_001.cif
_cod_data_source_block           SAPO-SFW(C6)_calcined_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (90 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (80 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        7358.40(24)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4003257
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000