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_4003255
_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         'Al24 P18 Si6 O96'
_chemical_formula_sum            'Al O4 P0.75 Si0.25'
_chemical_formula_weight         121.23
_chemical_name_common
'SAPO-56 calcined dehydrated(trimethylamine,diDABCO-C4)'
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_audit_creation_date             2015-02-08T16:20
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2015-02-08T16:20  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            24
_cell_length_a                   13.75940(31)
_cell_length_b                   13.7594
_cell_length_c                   19.7610(10)
_cell_measurement_temperature    295
_cell_volume                     3239.95(18)
_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    5.251
_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    1.491
_exptl_crystal_F_000             1434.0
_pd_block_id
2015-02-08T16:20|SAPO-56_calcined_(diDABCO-C4)|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-AFX/C4_calc_S763/SAPO-56.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           2015-02-08T16:20:16
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 32 terms.
 Shifted Chebyshev function of 1st kind
      1:    466.392     2:   -314.389     3:    129.075     4:   -9.49031    
      5:    5.32373     6:   -93.8336     7:    127.098     8:   -78.9389    
      9:    30.7499    10:   0.718225    11:    16.6162    12:   -39.4733    
     13:    45.8169    14:   -35.7893    15:    11.8680    16:    5.11999    
     17:   -10.3148    18:   0.225960    19:    6.36327    20:   -13.7139    
     21:    6.36103    22:    8.37524    23:   -11.1036    24:    4.20066    
     25:    5.06965    26:   -7.23310    27:    6.91511    28:   -1.15767    
     29:  -0.505350    30:  -0.579267    31:   -3.98019    32:   5.984900E-02
;
_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)   =  181.418 #2(GV)   =  183.437 #3(GW)   =   -8.805
 #4(GP)   =    5.922 #5(LX)   =   12.444 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =  -3.5433 #9(sfec) =     0.00
 #10(S/L) =   0.0226 #11(H/L) =   0.0222 #12(eta) =   0.0000
 #13(S400 ) =  0.0E+00 #14(S004 ) =  2.2E-02
 #15(S202 ) = -9.2E-03 #16(S211 ) =  1.5E-02
 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        0.0472
_pd_proc_ls_prof_wR_expected     0.0409
_pd_proc_ls_prof_wR_factor       0.0598
_pd_proc_number_of_points        7700
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.55
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_restraints     40
_refine_ls_R_Fsqd_factor         0.15609
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.201
_reflns_d_resolution_low         11.916
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -16
_reflns_number_total             666
_cod_data_source_file            cm6b01676_si_001.cif
_cod_data_source_block           SAPO-56(C4)_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 (60 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 (58 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3239.95(17)
_cod_database_code               4003255
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000