STA-20: An ABC-6 Zeotype Structure Prepared by Co-Templating and Solved via a Hypothetical Structure Database and STEM-ADF Imaging
Turrina, Alessandro; Garcia, Raquel; Watts, Abigail E.; Greer, Heather F.; Bradley, Jonathan; Zhou, Wuzong; Cox, Paul A.; Shannon, Mervyn D.; Mayoral, Alvaro; Casci, John L.; Wright, Paul A.; Chemistry of Materials 29 (2017) 2180–; doi:10.1021/acs.chemmater.6b04892

data_4003332
_publ_section_title
;
 STA-20: An ABC-6 Zeotype Structure Prepared by Co-Templating and Solved
 via a Hypothetical Structure Database and STEM-ADF Imaging
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2180
_journal_paper_doi               10.1021/acs.chemmater.6b04892
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         'Al O4 P0.95 Si0.05'
_chemical_formula_sum            'Al O4 P0.95 Si0.05'
_chemical_formula_weight         121.81
_chemical_name_common            'SAPO-STA-20 calcined 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             2016-10-28T17:12
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2016-10-28T17:12  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            36
_cell_length_a                   13.15497(18)
_cell_length_b                   13.15497
_cell_length_c                   30.5833(4)
_cell_measurement_temperature    295
_cell_volume                     4583.47(9)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295
_diffrn_detector                 Mythen
_diffrn_measurement_device_type  'I11 beamline'
_diffrn_radiation_polarisn_ratio 0.9
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.826163
_diffrn_source                   X-ray
_diffrn_source_type              'Synchrotron Diamond Light Source (DLS)'
_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.
;
_pd_block_id                     2016-10-28T17:12|STA20CALC||
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.004
_pd_meas_2theta_range_max        92.36
_pd_meas_2theta_range_min        2.084
_pd_meas_number_of_points        22570
_pd_phase_name
'from F:/Abi/files for paul/STA-20 calcined/SAPO STA-20 calcined.ci'
_pd_proc_2theta_range_inc        0.004
_pd_proc_2theta_range_max        92.37472
_pd_proc_2theta_range_min        2.09872
_pd_proc_info_datetime           2016-10-28T17:12:54
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 2 with 36 terms.
 Cosine Fourier series
      1:    39652.4     2:    2147.37     3:    139.546     4:   -280090.    
      5:    327942.     6:    15270.4     7:    16787.5     8:   -108185.    
      9:   -167044.    10:    64681.8    11:    275661.    12:   -312614.    
     13:    246567.    14:    16847.2    15:   -110343.    16:   -308171.    
     17:    353245.    18:    9888.06    19:   -66703.5    20:    62244.4    
     21:   -70470.3    22:   -74137.3    23:    75981.0    24:   -6206.17    
     25:    8040.43    26:    37384.4    27:   -23580.2    28:   -14916.8    
     29:   -5645.33    30:   -54155.6    31:    55959.4    32:    105813.    
     33:   -144159.    34:    20338.8    35:    36805.3    36:   -13160.6    
;
_pd_proc_ls_peak_cutoff          0.00010
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 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.
 #1(GU)   =  392.103 #2(GV)   =  -15.293 #3(GW)   =    0.479
 #4(GP)   =    0.000 #5(LX)   =    1.280 #6(LY)   =    2.195
 #7(S/L)  =   0.0049 #8(H/L)  =   0.0039
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =   -0.082 #15(L22) =   -0.268 #16(L33) =   -0.012
 #17(L12) =    0.139 #18(L13) =    0.034 #19(L23) =    0.043
 Peak tails are ignored  where the intensity is below 0.0001 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0356
_pd_proc_ls_prof_wR_expected     0.0117
_pd_proc_ls_prof_wR_factor       0.0469
_pd_proc_number_of_points        22570
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   4.21
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_restraints     60
_refine_ls_R_Fsqd_factor         0.12103
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.208
_reflns_d_resolution_low         15.292
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -26
_reflns_number_total             918
_cod_data_source_file            cm6b04892_si_002.cif
_cod_data_source_block           STA20Calcined_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 (90 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4583.48(13)
_cod_original_sg_symbol_Hall     '-P 3 2c '
_cod_database_code               4003332
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000