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_4003254
_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         'C36.78 H79.38 Al24 N8.4 O16 P18 Si6'
_chemical_formula_sum            'C6.13 H13.23 Al4 N1.4 O16 P3 Si'
_chemical_formula_weight         591.53
_chemical_name_common            'SAPO-56 as-prepared dehydrated'
_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             2015-02-28T15:21
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2015-02-28T15:21  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            6
_cell_length_a                   13.61328(22)
_cell_length_b                   13.61328
_cell_length_c                   20.2490(4)
_cell_measurement_temperature    295
_cell_volume                     3249.82(8)
_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    5.383
_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    1.814
_exptl_crystal_F_000             1793.0
_pd_block_id
2015-02-28T15:21|SAPO-56_(diDABCO-C4_trimethylamine)|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-AFX/C4_as-prep_S763/afx_2.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           2015-02-28T15:21:51
_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:    337.483     2:   -170.567     3:    43.0267     4:    43.8301    
      5:   -42.1511     6:   -26.6014     7:    53.1610     8:   -38.9264    
      9:    11.3644    10:    19.8487    11:   -9.65191    12:   -6.88596    
     13:    16.4486    14:   -14.8627    15:    6.01565    16:    8.28143    
     17:   -8.80610    18:    1.13394    19:    4.56511    20:   -4.95535    
     21:    3.56579    22:    5.02007    23:   -3.42936    24:    2.04724    
     25:    1.14861    26:   -1.41488    27:    1.12026    28:    2.08710    
     29:   -5.11480    30:   0.908671    31:    1.23863    32:   -7.03196    
;
_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)   =  256.408 #2(GV)   =   40.583 #3(GW)   =   25.662
 #4(GP)   =    0.000 #5(LX)   =    3.278 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =  -2.8027 #9(sfec) =     0.00
 #10(S/L) =   0.0203 #11(H/L) =   0.0302 #12(eta) =   0.0000
 #13(S400 ) =  0.0E+00 #14(S004 ) =  1.2E-03
 #15(S202 ) =  1.6E-03 #16(S211 ) =  3.4E-03
 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        0.0432
_pd_proc_ls_prof_wR_expected     0.0434
_pd_proc_ls_prof_wR_factor       0.0577
_pd_proc_number_of_points        7700
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.36
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     16
_refine_ls_R_Fsqd_factor         0.12215
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.220
_reflns_d_resolution_low         11.789
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              -16
_reflns_number_total             635
_cod_data_source_file            cm6b01676_si_001.cif
_cod_data_source_block           SAPO-56_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 (1107 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 (451 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3249.82(13)
_cod_original_formula_sum        'C6.13 H13.23 Al4 N1.40 O16 P3 Si1'
_cod_database_code               4003254
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000