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_4003259
_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-C7)'
_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             2015-02-08T12:51
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2015-02-08T12:51  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                   13.78419(17)
_cell_length_b                   13.78419(17)
_cell_length_c                   44.5996(15)
_cell_measurement_temperature    295
_cell_volume                     7338.8(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    5.216
_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    1.481
_exptl_crystal_F_000             3226.5
_pd_block_id
2015-02-08T12:51|SAPO-SFW_calcined_(diDABCO-C7|A_Turrina|Stoe_STADI_P
_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/C7_calc/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           2015-02-08T12:51:14
_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:    741.118     2:   -577.167     3:    140.736     4:    72.5834    
      5:   -54.4736     6:   -123.190     7:    193.101     8:   -132.661    
      9:    26.9408    10:    47.1336    11:   -29.9899    12:   -39.4354    
     13:    80.9616    14:   -75.6800    15:    37.9422    16:    10.4792    
     17:   -26.6229    18:    15.1335    19:    8.52596    20:   -19.2957    
     21:    3.76866    22:    17.1066    23:   -22.9463    24:    14.9283    
     25:   -4.03146    26:   -4.46850    27:    4.63004    28:   -7.43447    
     29:   0.587491    30:    1.42065    
;
_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)   = 1361.260 #2(GV)   =  -82.537 #3(GW)   =    3.623
 #4(GP)   =    0.000 #5(LX)   =    7.553 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =  -0.8071 #9(sfec) =     0.00
 #10(S/L) =   0.0201 #11(H/L) =   0.0296 #12(eta) =   0.0000
 #13(S400 ) =  0.0E+00 #14(S004 ) =  1.5E-03 #15(S202 ) = -5.7E-03
 #16(S310 ) = -7.1E-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        0.0322
_pd_proc_ls_prof_wR_expected     0.0309
_pd_proc_ls_prof_wR_factor       0.0412
_pd_proc_number_of_points        7700
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.37
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_restraints     60
_refine_ls_R_Fsqd_factor         0.03949
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.199
_reflns_d_resolution_low         14.867
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              -5
_reflns_limit_l_max              38
_reflns_limit_l_min              -38
_reflns_number_total             968
_cod_data_source_file            cm6b01676_si_001.cif
_cod_data_source_block           SAPO-SFW(C7)_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 (86 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        7338.79(22)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4003259
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000