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_4003430
_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            'Al O4 P'
_chemical_formula_weight         121.95
_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             2009-09-29T16:49
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-09-29T16:49  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            32
_cell_length_a                   14.7696(6)
_cell_length_b                   27.6372(11)
_cell_length_c                   8.35796(22)
_cell_measurement_temperature    290(2)
_cell_volume                     3411.6(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      290(2)
_diffrn_measurement_device_type  'lab diffractometer'
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_source_target            'Cu anode'
_diffrn_source_type              'sealed tube'
_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                     2009-09-29T16:49|STA15C-290|zh|stoe
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        89.98
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        4250
_pd_phase_name                   sta-15
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        89.9873
_pd_proc_2theta_range_min        5.0073
_pd_proc_info_datetime           2009-09-29T16:49:24
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 2 with 36 terms.
 Cosine Fourier series
      1:   -62736.7     2:    209723.     3:   -256364.     4:    30855.7    
      5:    273308.     6:   -276089.     7:   -26812.3     8:    284611.    
      9:   -289976.    10:    170165.    11:   -104184.    12:    107208.    
     13:   -118590.    14:    112390.    15:   -81574.6    16:    40091.3    
     17:   -40914.7    18:    98494.7    19:   -120122.    20:    27079.7    
     21:    101589.    22:   -126131.    23:    56878.6    24:   -32041.2    
     25:    94613.6    26:   -127326.    27:    39468.6    28:    95874.0    
     29:   -147112.    30:    90120.9    31:   -8029.56    32:   -28334.9    
     33:    21200.4    34:   -5588.80    35:   -643.122    36:    633.657    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.95422  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.93213, Max=   1.15093
;
_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)   =    0.000 #2(GV)   =  102.115 #3(GW)   =    1.707
 #4(LX)   =    3.163 #5(LY)   =    0.000 #6(trns) =    0.000
 #7(asym) =   1.9451 #8(shft) =   0.0000 #9(GP)   =    0.000
 #10(stec)=    11.68 #11(ptec)=    -2.69 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.001 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.001 #18(L23) =   -0.001
 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        0.0663
_pd_proc_ls_prof_wR_expected     0.0305
_pd_proc_ls_prof_wR_factor       0.0915
_pd_proc_number_of_points        4250
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.19
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_restraints     80
_refine_ls_R_Fsqd_factor         0.14440
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.200
_reflns_d_resolution_low         13.819
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_total             581
_cod_data_source_file            cm902528y_si_003.cif
_cod_data_source_block           STA15C-290_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 (64 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 (74 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3411.63(25)
_cod_database_code               4003430
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000