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_4003331
_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         'C1.29 H3.01 Al N0.33 O4.09 P0.95 Si0.05'
_chemical_formula_sum            'C1.29 H3.01 Al N0.33 O4.09 P0.95 Si0.05'
_chemical_formula_weight         145.96
_chemical_name_common            'SAPO-STA-20 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             2017-02-16T23:05
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2016-10-27T20:44  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                   13.17398(11)
_cell_length_b                   13.17398
_cell_length_c                   30.0925(9)
_cell_measurement_temperature    295
_cell_volume                     4522.96(14)
_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                     2017-02-16T23:05|4TRMAS||
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.004
_pd_meas_2theta_range_max        92.368
_pd_meas_2theta_range_min        2.084
_pd_meas_number_of_points        22572
_pd_phase_name
'from /Users/aew22/Documents/Rietveld_STA-20_ap_4TrMA_model/SAPO ST'
_pd_proc_2theta_range_inc        0.004
_pd_proc_2theta_range_max        92.39098
_pd_proc_2theta_range_min        2.10698
_pd_proc_info_datetime           2016-10-27T20:44:20
_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:    7093.65     2:   -4987.02     3:    1727.25     4:   -262.682    
      5:   -481.931     6:    702.594     7:   -9.76374     8:   -704.714    
      9:    715.933    10:   -246.889    11:    71.5246    12:    127.201    
     13:   -268.518    14:    125.176    15:    125.608    16:   -165.685    
     17:    143.472    18:   -90.2768    19:    11.9622    20:    46.1754    
     21:   -27.2037    22:    11.5042    23:    73.8379    24:   -136.976    
     25:    122.515    26:   -49.2414    27:   -5.82497    28:    48.6133    
     29:   -76.3204    30:    63.6319    31:   -25.5542    32:    7.82079    
     33:    3.08720    34:    9.34758    35:   -13.5788    36:    46.4316    
;
_pd_proc_ls_peak_cutoff          0.00100
_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)   =   14.939 #2(GV)   =   11.574 #3(GW)   =    1.179
 #4(GP)   =    0.000 #5(LX)   =    0.252 #6(LY)   =    1.344
 #7(S/L)  =   0.0067 #8(H/L)  =   0.0008
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.042 #15(L22) =   -0.031 #16(L33) =    0.095
 #17(L12) =    0.019 #18(L13) =    0.003 #19(L23) =   -0.040
 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        0.0378
_pd_proc_ls_prof_wR_expected     0.0111
_pd_proc_ls_prof_wR_factor       0.0569
_pd_proc_number_of_points        22572
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   5.44
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_restraints     66
_refine_ls_R_Fsqd_factor         0.12644
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        0.828
_reflns_d_resolution_low         15.046
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              -36
_reflns_number_total             2762
_cod_data_source_file            cm6b04892_si_002.cif
_cod_data_source_block           STA20as-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 (7845 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 (1617 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4522.96(16)
_cod_original_sg_symbol_Hall     '-P 3 2c '
_cod_database_code               4003331
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000