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_4003256
_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         'C3.78 H8.43 Al3 N0.74 O12 P2.25 Si0.75'
_chemical_formula_sum            'C3.78 H8.43 Al3 N0.74 O12 P2.25 Si0.75'
_chemical_formula_weight         428.02
_chemical_name_common            'SAPO-SFW as-prepared dehydrated'
_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             2016-02-05T18:09
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2016-02-05T18:09  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            18
_cell_length_a                   13.64075(31)
_cell_length_b                   13.64075
_cell_length_c                   45.4999(13)
_cell_measurement_temperature    295
_cell_volume                     7331.9(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295
_diffrn_detector                 'Linear PSD'
_diffrn_measurement_device_type  'Stoe STADI P01'
_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    1.745
_exptl_crystal_F_000             3880.4
_pd_block_id
2016-02-05T18:09|SAPO-SFW_(diDABCO-C6_trimethylamine)|A_Turrina|Stor_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        79.89
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        7690
_pd_phase_name
'from C:/gsas/PhD/SAPO-SFW/C6_as-prep_2/SFW_K1.cif'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        79.89
_pd_proc_2theta_range_min        3.0
_pd_proc_info_datetime           2016-02-05T18:09:06
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    370.317     2:   -337.048     3:    212.784     4:   -143.038    
      5:    133.709     6:   -165.354     7:    153.196     8:   -121.125    
      9:    88.0004    10:   -65.2894    11:    61.4475    12:   -54.8475    
     13:    42.0430    14:   -36.8980    15:    34.4599    16:   -28.7176    
     17:    25.8171    18:   -18.9103    19:    19.5254    20:   -16.4561    
     21:    11.6487    22:   -6.22435    23:    2.34518    24:   -2.09605    
     25:    5.06444    26:   -9.29667    27:    3.65036    28:   -1.73396    
     29:    3.40696    30:   -6.64131    31:    4.36952    32:   -1.31433    
     33:   -2.46593    34:  -0.324331    35:    1.96333    36:   -4.85645    
;
_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)   =  220.567 #2(GV)   =   48.144 #3(GW)   =    9.799
 #4(GP)   =    0.000 #5(LX)   =    3.466 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =  -1.2329 #9(sfec) =     0.00
 #10(S/L) =   0.0259 #11(H/L) =   0.0277 #12(eta) =   0.0000
 #13(S400 ) =  0.0E+00 #14(S004 ) =  0.0E+00 #15(S202 ) =  0.0E+00
 #16(S310 ) =  0.0E+00 #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        0.0685
_pd_proc_ls_prof_wR_expected     0.0464
_pd_proc_ls_prof_wR_factor       0.0886
_pd_proc_number_of_points        7690
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.96
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_restraints     24
_refine_ls_R_Fsqd_factor         0.12935
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.208
_reflns_d_resolution_low         15.167
_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             976
_cod_data_source_file            cm6b01676_si_001.cif
_cod_data_source_block           SAPO-SFW_as-prepared_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 (9085 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 (1779 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        7331.9(4)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4003256
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000