#------------------------------------------------------------------------------
#$Date: 2019-11-25 00:07:53 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239743 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/34/4003430.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4003430
loop_
_publ_author_name
'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.'
_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
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z
3 +x+1/2,-y+1/2,+z
4 -x,-y,+z
101 +x+1/2,+y+1/2,+z+1/2
102 -x,+y,+z+1/2
103 +x,-y,+z+1/2
104 -x+1/2,-y+1/2,+z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
P P1 0.9001(9) 0.7795(4) 0.0397(13) 1.0 Uiso 0.0146(12) 8
P P2 0.9052(8) 0.6719(4) 0.5384(14) 1.0 Uiso 0.0146(12) 8
P P3 0.7215(7) 0.6394(4) 0.0292(12) 1.0 Uiso 0.0146(12) 8
P P4 0.3984(8) 0.5550(4) 0.0255(14) 1.0 Uiso 0.0146(12) 8
Al Al1 0.9070(10) 0.7783(4) 0.6646(13) 1.0 Uiso 0.0146(12) 8
Al Al2 0.8991(8) 0.6743(4) 0.1608(14) 1.0 Uiso 0.0146(12) 8
Al Al3 0.5967(9) 0.5546(4) 0.1442(15) 1.0 Uiso 0.0146(12) 8
Al Al4 0.2729(8) 0.6375(4) 0.1548(12) 1.0 Uiso 0.0146(12) 8
O O1 0.8758(14) 0.7332(4) 0.1237(20) 1.0 Uiso 0.0394(24) 8
O O2 0.9887(11) 0.7979(5) 0.1040(25) 1.0 Uiso 0.0394(24) 8
O O3 0.8244(12) 0.8150(6) 0.0611(19) 1.0 Uiso 0.0394(24) 8
O O4 0.9077(10) 0.7699(5) 0.8651(12) 1.0 Uiso 0.0394(24) 8
O O5 0.8846(14) 0.7231(4) 0.5805(21) 1.0 Uiso 0.0394(24) 8
O O6 0.8394(9) 0.6363(6) 0.6096(20) 1.0 Uiso 0.0394(24) 8
O O7 0.8985(10) 0.6670(5) 0.3616(12) 1.0 Uiso 0.0394(24) 8
O O8 0.0014(9) 0.6572(5) 0.0878(23) 1.0 Uiso 0.0394(24) 8
O O9 0.8190(9) 0.6373(6) 0.0795(21) 1.0 Uiso 0.0394(24) 8
O O10 0.6736(13) 0.6808(6) 0.1110(21) 1.0 Uiso 0.0394(24) 8
O O11 0.7140(11) 0.6467(6) 0.8536(11) 1.0 Uiso 0.0394(24) 8
O O12 0.6791(12) 0.5919(6) 0.0714(22) 1.0 Uiso 0.0394(24) 8
O O13 0.4902(10) 0.5722(6) 0.0848(25) 1.0 Uiso 0.0394(24) 8
O O14 0.3827(12) 0.5033(5) 0.0802(22) 1.0 Uiso 0.0394(24) 8
O O15 0.3228(12) 0.5857(7) 0.0916(22) 1.0 Uiso 0.0394(24) 8
O O16 0.3955(10) 0.5566(5) 0.8473(14) 1.0 Uiso 0.0394(24) 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
P 32.0 0.000 0.000 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080
68.1645 1.11490 International_Tables_Vol_C
Al 32.0 0.000 0.000 6.42020 3.03870 1.90020 0.74260 1.59360 31.5472 1.96460
85.0886 1.11510 International_Tables_Vol_C
O 128.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 O2 109.2(9) 1_555 1_555 n
O1 P1 O3 108.8(9) 1_555 1_555 n
O1 P1 O4 108.8(9) 1_555 1_554 n
O2 P1 O3 112.7(9) 1_555 1_555 n
O2 P1 O4 110.2(10) 1_555 1_554 n
O3 P1 O4 107.0(9) 1_555 1_554 n
O5 P2 O6 113.3(9) 1_555 1_555 n
O5 P2 O7 107.9(9) 1_555 1_555 n
O5 P2 O8 112.4(9) 1_555 102_545 n
O6 P2 O7 106.9(9) 1_555 1_555 n
O6 P2 O8 108.0(9) 1_555 102_545 n
O7 P2 O8 108.1(10) 1_555 102_545 n
O9 P3 O10 110.7(9) 1_555 1_555 n
O9 P3 O11 110.7(9) 1_555 1_554 n
O9 P3 O12 107.5(9) 1_555 1_555 n
O10 P3 O11 108.0(9) 1_555 1_554 n
O10 P3 O12 111.2(9) 1_555 1_555 n
O11 P3 O12 108.7(9) 1_554 1_555 n
O13 P4 O14 109.5(9) 1_555 1_555 n
O13 P4 O15 111.4(9) 1_555 1_555 n
O13 P4 O16 110.0(10) 1_555 1_554 n
O14 P4 O15 107.8(9) 1_555 1_555 n
O14 P4 O16 109.0(10) 1_555 1_554 n
O15 P4 O16 109.1(9) 1_555 1_554 n
O2 Al1 O4 109.3(9) 102_645 1_555 n
O2 Al1 O5 109.6(8) 102_645 1_555 n
O2 Al1 O10 110.0(8) 102_645 104_665 n
O4 Al1 O5 106.6(8) 1_555 1_555 n
O4 Al1 O10 110.9(8) 1_555 104_665 n
O5 Al1 O10 110.4(8) 1_555 104_665 n
O1 Al2 O7 107.3(8) 1_555 1_555 n
O1 Al2 O8 112.5(8) 1_555 1_655 n
O1 Al2 O9 111.3(8) 1_555 1_555 n
O7 Al2 O8 109.1(9) 1_555 1_655 n
O7 Al2 O9 108.7(8) 1_555 1_555 n
O8 Al2 O9 107.9(7) 1_655 1_555 n
O12 Al3 O13 112.2(8) 1_555 1_555 n
O12 Al3 O14 109.0(8) 1_555 4_665 n
O12 Al3 O16 106.7(8) 1_555 102_544 n
O13 Al3 O14 109.6(8) 1_555 4_665 n
O13 Al3 O16 109.9(8) 1_555 102_544 n
O14 Al3 O16 109.3(9) 4_665 102_544 n
O3 Al4 O6 110.3(8) 3_465 102_544 n
O3 Al4 O11 106.5(8) 3_465 102_544 n
O3 Al4 O15 108.3(8) 3_465 1_555 n
O6 Al4 O11 109.4(8) 102_544 102_544 n
O6 Al4 O15 109.8(8) 102_544 1_555 n
O11 Al4 O15 112.5(8) 102_544 1_555 n
P1 O1 Al2 148.9(12) 1_555 1_555 n
P1 O2 Al1 141.6(10) 1_555 102_644 n
P1 O3 Al4 153.0(12) 1_555 3_565 n
P1 O4 Al1 161.1(11) 1_556 1_555 n
P2 O5 Al1 154.7(12) 1_555 1_555 n
P2 O6 Al4 134.8(10) 1_555 102_545 n
P2 O7 Al2 167.2(12) 1_555 1_555 n
P2 O8 Al2 147.7(11) 102_544 1_455 n
P3 O9 Al2 138.9(11) 1_555 1_555 n
P3 O10 Al1 162.0(13) 1_555 104_664 n
P3 O11 Al4 160.2(11) 1_556 102_545 n
P3 O12 Al3 155.8(13) 1_555 1_555 n
P4 O13 Al3 145.3(11) 1_555 1_555 n
P4 O14 Al3 160.9(12) 1_555 4_665 n
P4 O15 Al4 155.8(14) 1_555 1_555 n
P4 O16 Al3 173.4(12) 1_556 102_545 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 Al1 3.034(11) 102_754 n
P1 Al2 3.080(12) 1_555 n
P1 O1 1.504(7) 1_555 n
P1 O2 1.502(7) 1_555 n
P1 O3 1.496(7) 1_555 n
P1 O4 1.488(7) 1_554 n
P2 Al2 3.068(11) 102_755 n
P2 Al4 2.961(13) 102_655 n
P2 O5 1.490(7) 1_555 n
P2 O6 1.505(7) 1_555 n
P2 O7 1.487(7) 1_555 n
P2 O8 1.496(7) 102_655 n
P3 Al2 3.003(13) 1_555 n
P3 O9 1.501(7) 1_555 n
P3 O10 1.508(7) 1_555 n
P3 O11 1.486(7) 1_554 n
P3 O12 1.497(7) 1_555 n
P4 O13 1.520(7) 1_555 n
P4 O14 1.517(7) 1_555 n
P4 O15 1.507(7) 1_555 n
P4 O16 1.491(7) 1_554 n
Al1 P1 3.034(11) 102_755 n
Al1 O2 1.711(7) 102_755 n
Al1 O4 1.692(7) 1_555 n
Al1 O5 1.712(7) 1_555 n
Al1 O10 1.703(7) 104_665 n
Al2 P1 3.080(12) 1_555 n
Al2 P2 3.068(11) 102_754 n
Al2 P3 3.003(13) 1_555 n
Al2 O1 1.692(7) 1_555 n
Al2 O7 1.690(7) 1_555 n
Al2 O8 1.697(7) 1_655 n
Al2 O9 1.706(7) 1_555 n
Al3 O12 1.707(7) 1_555 n
Al3 O13 1.720(7) 1_555 n
Al3 O14 1.715(7) 4_665 n
Al3 O16 1.702(7) 102_654 n
Al4 P2 2.961(13) 102_654 n
Al4 O3 1.708(7) 3_465 n
Al4 O6 1.701(7) 102_654 n
Al4 O11 1.692(7) 102_654 n
Al4 O15 1.695(7) 1_555 n
O1 P1 1.504(7) 1_555 n
O1 Al2 1.692(7) 1_555 n
O2 P1 1.502(7) 1_555 n
O2 Al1 1.711(7) 102_754 n
O3 P1 1.496(7) 1_555 n
O3 Al4 1.708(7) 3_565 n
O4 P1 1.488(7) 1_556 n
O4 Al1 1.692(7) 1_555 n
O5 P2 1.490(7) 1_555 n
O5 Al1 1.712(7) 1_555 n
O6 P2 1.505(7) 1_555 n
O6 Al4 1.701(7) 102_655 n
O7 P2 1.487(7) 1_555 n
O7 Al2 1.690(7) 1_555 n
O8 P2 1.496(7) 102_654 n
O8 Al2 1.697(7) 1_455 n
O9 P3 1.501(7) 1_555 n
O9 Al2 1.706(7) 1_555 n
O10 P3 1.508(7) 1_555 n
O10 Al1 1.703(7) 104_664 n
O11 P3 1.486(7) 1_556 n
O11 Al4 1.692(7) 102_655 n
O12 P3 1.497(7) 1_555 n
O12 Al3 1.707(7) 1_555 n
O13 P4 1.520(7) 1_555 n
O13 Al3 1.720(7) 1_555 n
O14 P4 1.517(7) 1_555 n
O14 Al3 1.715(7) 4_665 n
O15 P4 1.507(7) 1_555 n
O15 Al4 1.695(7) 1_555 n
O16 P4 1.491(7) 1_556 n
O16 Al3 1.702(7) 102_655 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1596.0 0.0 1197.05823 .
1533.0 0.0 1194.65540 .
1559.0 0.0 1192.25916 .
1525.0 0.0 1189.91919 .
1502.0 0.0 1187.56030 .
1449.0 0.0 1185.22253 .
1364.0 0.0 1182.87793 .
1377.0 0.0 1180.55164 .
1318.0 0.0 1178.23987 .
1376.0 0.0 1175.96826 .
1309.0 0.0 1173.71606 .
1283.0 0.0 1171.40625 .
1299.0 0.0 1169.14990 .
1242.0 0.0 1166.89160 .
1187.0 0.0 1164.66626 .
1303.0 0.0 1162.42200 .
1247.0 0.0 1160.23242 .
1191.0 0.0 1158.05481 .
1163.0 0.0 1155.85217 .
1169.0 0.0 1153.68896 .
1191.0 0.0 1151.55383 .
1225.0 0.0 1149.41919 .
1124.0 0.0 1147.26965 .
1104.0 0.0 1145.21521 .
1296.0 0.0 1143.06750 .
1112.0 0.0 1141.00586 .
1129.0 0.000886 1138.90942 1318.88354
1151.0 0.000869 1136.85205 1326.17126
1191.0 0.000840 1134.80908 1334.20386
1214.0 0.000824 1132.77454 1343.06372
1055.0 0.000948 1130.77185 1352.87378
1131.0 0.000884 1128.73584 1363.70496
1124.0 0.000890 1126.75928 1375.72729
1159.0 0.000863 1124.78455 1389.06055
1257.0 0.000796 1122.81921 1403.85449
1258.0 0.000795 1120.85303 1420.31360
1280.0 0.000781 1118.92578 1438.67786
1327.0 0.000754 1117.00854 1459.19800
1520.0 0.000658 1115.08496 1482.18665
1519.0 0.000658 1113.16882 1508.01392
1651.0 0.000606 1111.27905 1537.14600
1574.0 0.000635 1109.44238 1570.13843
1749.0 0.000572 1107.54663 1607.63049
1879.0 0.000532 1105.72693 1650.45093
1924.0 0.000520 1103.90503 1699.56836
2049.0 0.000488 1102.03540 1756.26147
2188.0 0.000457 1100.27124 1822.14685
2409.0 0.000415 1098.48767 1899.22998
2690.0 0.000372 1096.72620 1990.21094
2875.0 0.0003478 1094.96802 2098.69116
2985.0 0.0003350 1093.17517 2229.66162
3361.0 0.0002975 1091.49292 2390.62427
3637.0 0.0002750 1089.71265 2673.03613
4068.0 0.0002458 1088.04590 2938.25464
4313.0 0.0002319 1086.31311 3287.53491
4747.0 0.0002107 1084.61279 3757.65820
5349.0 0.0001870 1083.02258 4398.86865
5840.0 0.0001712 1081.33899 5274.06445
6517.0 0.0001534 1079.66675 6449.91113
7560.0 0.0001323 1078.06970 7965.23047
8571.0 0.0001167 1076.42224 9787.88672
9864.0 0.0001014 1074.80737 11860.44434
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