Novel Large-Pore Aluminophosphate Molecular Sieve STA-15 Prepared Using the Tetrapropylammonium Cation As a Structure Directing Agent
Han, Zhongxia; Picone, A. Lorena; Slawin, Alexandra M.Z.; Seymour, Valerie R.; Ashbrook, Sharon E.; Zhou, Wuzong; Thompson, Stephen P.; Parker, Julia E.; Wright, Paul A.; Chemistry of Materials 22 (2010) 338–; doi:10.1021/cm902528y

data_4003427
_publ_section_title
;
 Novel Large-Pore Aluminophosphate Molecular Sieve STA-15 Prepared Using
 the Tetrapropylammonium Cation As a Structure Directing Agent
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              338
_journal_paper_doi               10.1021/cm902528y
_journal_volume                  22
_journal_year                    2010
_chemical_formula_sum            'C3 Al4 O16 P4'
_chemical_formula_weight         523.84
_space_group_IT_number           45
_space_group_name_Hall           'I 2 -2c'
_space_group_name_H-M_alt        'I b a 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I b a 2'
_audit_creation_date             2009-10-06T11:34
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-10-06T11:34  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   14.79527(13)
_cell_length_b                   27.36341(34)
_cell_length_c                   8.34464(6)
_cell_measurement_temperature    100(2)
_cell_volume                     3378.32(6)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.93
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.826019
_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                     2009-10-06T11:34|STA15AP-ZH28||I11
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colourless
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.003
_pd_meas_2theta_range_max        141.95401
_pd_meas_2theta_range_min        2.832
_pd_meas_number_of_points        46375
_pd_phase_name
'from C:/gsas/MyWork/May-June 2009/LP-77 as prepared/sta-15 as prep'
_pd_proc_2theta_range_inc        0.003
_pd_proc_2theta_range_max        141.95497
_pd_proc_2theta_range_min        2.832974
_pd_proc_info_datetime           2009-10-06T11:34:07
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    29.8533     2:    31.7230     3:    29.0513     4:    27.3290    
      5:    25.8217     6:    26.1178     7:    28.3520     8:    32.3577    
      9:    37.2810    10:    40.0014    11:    39.5784    12:    39.4197    
     13:    38.9916    14:    33.2874    15:    25.0418    16:    22.5796    
     17:    21.5271    18:    21.0941    19:    22.1552    20:    21.8539    
     21:    22.6769    22:    21.6247    23:    23.1463    24:    22.2390    
     25:    21.3637    26:    22.8797    27:    20.9488    28:    23.2331    
     29:    24.6248    30:    21.5899    31:    22.6414    32:    21.7110    
     33:    20.5483    34:    20.6228    35:    20.7592    36:    17.3162    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.93358  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.90205, Max=   1.22897
;
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  18 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)   =   93.547 #2(GV)   =   -7.714 #3(GW)   =    0.087
 #4(GP)   =    0.085 #5(LX)   =    0.601 #6(ptec) =    -0.02
 #7(trns) =     1.65 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0051 #11(H/L) =   0.0086 #12(eta) =   0.2856
 #13(S400 ) =  0.0E+00 #14(S040 ) =  6.2E-04 #15(S004 ) =  2.3E-04
 #16(S220 ) =  0.0E+00 #17(S202 ) =  0.0E+00 #18(S022 ) =  0.0E+00
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0519
_pd_proc_ls_prof_wR_expected     0.0165
_pd_proc_ls_prof_wR_factor       0.0684
_pd_proc_number_of_points        46375
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   4.59
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_restraints     84
_refine_ls_R_Fsqd_factor         0.17879
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.208
_reflns_d_resolution_low         13.682
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_total             564
_cod_data_source_file            cm902528y_si_003.cif
_cod_data_source_block           STA15AP-ZH28_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 (66 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 (79 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3378.32(7)
_cod_database_code               4003427
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000