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_4003428
_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            'C2 Al4 N O16 P4'
_chemical_formula_weight         525.84
_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             2009-09-30T13:19
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-09-30T13:19  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                   14.80220(10)
_cell_length_b                   27.33066(21)
_cell_length_c                   8.34870(5)
_cell_measurement_temperature    100(2)
_cell_volume                     3377.50(4)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.93
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.827267
_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                     2009-09-30T13:19|STA15-AS-PREPAREDFIN||I11
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        60.0
_pd_meas_2theta_range_min        1.836
_pd_meas_number_of_points        58165
_pd_phase_name
'from C:/gsas/MyWork/May-June 2009/LP-77 as prepared/sta-15 as prep'
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        59.99998
_pd_proc_2theta_range_min        1.835982
_pd_proc_info_datetime           2009-09-30T13:19:13
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    149.180     2:    121.583     3:    118.028     4:    115.563    
      5:    109.465     6:    109.975     7:    126.343     8:    157.830    
      9:    179.167    10:    177.405    11:    135.298    12:    116.886    
     13:    116.737    14:    98.9194    15:    84.3652    16:    74.0145    
     17:    73.6523    18:    67.7546    19:    67.1670    20:    60.2904    
     21:    68.4312    22:    65.5158    23:    68.8440    24:    73.4529    
     25:    60.9314    26:    70.0660    27:    68.2582    28:    68.6917    
     29:    79.3821    30:    72.4967    31:    77.0805    32:    74.9261    
     33:    74.7446    34:    73.4227    35:    77.2595    36:    78.3103    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.01333  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.96105, Max=   1.02006
;
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =   21.682 #2(GV)   =   -1.819 #3(GW)   =    0.009
 #4(LX)   =    0.327 #5(LY)   =   12.685 #6(trns) =    1.651
 #7(asym) =   0.2754 #8(shft) =   0.0000 #9(GP)   =    0.019
 #10(stec)=    -5.75 #11(ptec)=    -0.33 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =   -0.001 #18(L23) =    0.002
 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        0.0775
_pd_proc_ls_prof_wR_expected     0.0637
_pd_proc_ls_prof_wR_factor       0.1014
_pd_proc_number_of_points        58165
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.70
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_restraints     80
_refine_ls_R_Fsqd_factor         0.16515
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.225
_reflns_d_resolution_low         13.665
_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             542
_cod_data_source_file            cm902528y_si_003.cif
_cod_data_source_block           STA15-AS-PREPAREDFIN_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 (67 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 (81 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3377.50(5)
_cod_database_code               4003428
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000