#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:23:11 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1239 $
#$URL: svn://crystallography.net/testcod/cif/4/10/00/4100019.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_4100019
loop_
_publ_author_name
'Dorset, Douglas L.'
'Kennedy, Gordon J.'
'Strohmaier, Karl G.'
'Diaz-Cabañas, Maria J.'
'Rey, Fernando'
'Corma, Avelino'
_publ_section_title
;
 P-Derived Organic Cations as Structure-Directing Agents: 
 Synthesis of a High-Silica Zeolite (ITQ-27) with a Two-Dimensional
 12-Ring Channel System
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8862
_journal_page_last               8867
_journal_paper_doi               10.1021/ja061206o
_journal_volume                  128
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_structural     Al5Si147O304
_chemical_formula_sum            'O38 Si19'
_chemical_formula_weight         1141.60
_chemical_name_common            ITQ-27
_chemical_name_systematic        silicogermanate
_space_group_IT_number           69
_space_group_name_Hall           '-F 2 2'
_space_group_name_H-M_alt        'F m m m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      69
_symmetry_space_group_name_H-M   'F m m m'
_audit_creation_date             'Feb 6, 2006'
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-02-06T10:17  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                   27.7508(5)
_cell_length_b                   25.2969(7)
_cell_length_c                   13.7923(4)
_cell_measurement_temperature    298
_cell_volume                     9682.3(4)
_computing_structure_refinement  GSAS
_computing_structure_solution    FOCUS
_diffrn_radiation_polarisn_ratio 0.93
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.8702
_diffrn_source                   Synchrotron
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    1.565
_pd_block_id
2006-02-06T10:17|ITQ27SYN|r,_Douglas_L._Dorset|Brookhaven_X10B
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               'Brookhaven X10B'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        51.945
_pd_meas_2theta_range_min        2.0
_pd_meas_number_of_points        9990
_pd_phase_name                   'itq27 synchrotron'
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        51.945
_pd_proc_2theta_range_min        2.0
_pd_proc_info_datetime           2006-02-06T10:17:57
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    106.075     2:   -59.9118     3:    27.4533     4:   -18.9511    
      5:   -2.14558     6:   -3.89957     7:    11.5505     8:   0.380852    
      9:   -6.75093    10:    13.9092    11:   -13.5480    12:    5.40143    
;
_pd_proc_ls_peak_cutoff          0.00100
_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)   =   15.960 #3(GW)   =    0.274
 #4(LX)   =    1.254 #5(LY)   =   32.580 #6(trns) =    0.000
 #7(asym) =   0.1175 #8(shft) =   0.0660 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 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        0.0807
_pd_proc_ls_prof_wR_expected     0.0680
_pd_proc_ls_prof_wR_factor       0.1150
_pd_proc_number_of_points        9990
_refine_ls_goodness_of_fit_all   1.95
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.11785
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.975
_reflns_d_resolution_low         13.875
_reflns_limit_h_max              28
_reflns_limit_h_min              0
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_total             1522
_cod_data_source_file            ja061206osi20060511_030112.cif
_cod_data_source_block           ITQ27SYN_publ
_cod_original_cell_volume        9682.3(3)
_cod_original_sg_symbol_H-M      Fmmm
_cod_database_code               4100019
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,+z
3 +x,-y,+z
4 -x,-y,+z
-1 -x,-y,-z
-2 +x,-y,-z
-3 -x,+y,-z
-4 +x,+y,-z
101 +x,+y+1/2,+z+1/2
102 -x,+y+1/2,+z+1/2
103 +x,-y+1/2,+z+1/2
104 -x,-y+1/2,+z+1/2
-101 -x,-y+1/2,-z+1/2
-102 +x,-y+1/2,-z+1/2
-103 -x,+y+1/2,-z+1/2
-104 +x,+y+1/2,-z+1/2
201 +x+1/2,+y,+z+1/2
202 -x+1/2,+y,+z+1/2
203 +x+1/2,-y,+z+1/2
204 -x+1/2,-y,+z+1/2
-201 -x+1/2,-y,-z+1/2
-202 +x+1/2,-y,-z+1/2
-203 -x+1/2,+y,-z+1/2
-204 +x+1/2,+y,-z+1/2
301 +x+1/2,+y+1/2,+z
302 -x+1/2,+y+1/2,+z
303 +x+1/2,-y+1/2,+z
304 -x+1/2,-y+1/2,+z
-301 -x+1/2,-y+1/2,-z
-302 +x+1/2,-y+1/2,-z
-303 -x+1/2,+y+1/2,-z
-304 +x+1/2,+y+1/2,-z
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
Si SI1 0.14784(19) 0.09954(24) 0.1968(4) 1.0 Uiso 0.0152(12) 32
Si SI2 0.30329(19) 0.0 0.2101(4) 1.0 Uiso 0.0152(12) 16
Si SI3 0.05439(20) 0.06565(17) 0.1128(4) 1.0 Uiso 0.0152(12) 32
Si SI4 0.28005(28) 0.19587(24) 0.0 1.0 Uiso 0.0152(12) 16
Si SI5 0.30680(17) 0.19344(23) 0.2129(4) 1.0 Uiso 0.0152(12) 32
Si SI6 0.20503(25) 0.10108(30) 0.0 1.0 Uiso 0.0152(12) 16
Si SI7 0.2704(4) 0.0 0.0 1.0 Uiso 0.0152(12) 8
O O8 0.09082(21) 0.0951(4) 0.1829(7) 1.0 Uiso 0.0318(20) 32
O O9 0.17252(27) 0.1027(5) 0.09485(33) 1.0 Uiso 0.0318(20) 32
O O10 0.15335(30) 0.15391(29) 0.2514(8) 1.0 Uiso 0.0318(20) 32
O O11 0.16931(32) 0.05189(20) 0.2551(7) 1.0 Uiso 0.0318(20) 32
O O12 0.25 0.0 0.25 1.0 Uiso 0.0318(20) 8
O O13 0.30403(31) 0.0 0.09462(31) 1.0 Uiso 0.0318(20) 16
O O14 0.0575(7) 0.0 0.1204(14) 1.0 Uiso 0.0318(20) 16
O O15 0.0634(6) 0.0831(6) 0.0 1.0 Uiso 0.0318(20) 16
O O16 0.0 0.0841(7) 0.1429(12) 1.0 Uiso 0.0318(20) 16
O O17 0.31258(28) 0.1930(4) 0.90342(29) 1.0 Uiso 0.0318(20) 32
O O18 0.2428(5) 0.14828(33) 0.0 1.0 Uiso 0.0318(20) 16
O O19 0.25 0.25 0.0 1.0 Uiso 0.0318(20) 8
O O20 0.25 0.1846(7) 0.25 1.0 Uiso 0.0318(20) 16
O O21 0.3264(5) 0.25 0.25 1.0 Uiso 0.0318(20) 16
O O22 0.2361(4) 0.05015(20) 0.0 1.0 Uiso 0.0318(20) 16
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
Si 152.0 0.105 0.107 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100
81.6937 1.14070 International_Tables_Vol_C
O 304.0 0.014 0.009 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 SI1 O9 109.2(5) 1_555 . 1_555 N
O8 SI1 O10 102.4(5) 1_555 . 1_555 N
O8 SI1 O11 112.6(6) 1_555 . 1_555 N
O9 SI1 O10 110.0(6) 1_555 . 1_555 N
O9 SI1 O11 109.5(6) 1_555 . 1_555 N
O10 SI1 O11 112.9(5) 1_555 . 1_555 N
O11 SI2 O11 111.2(7) -201_445 . -203_445 N
O11 SI2 O12 110.0(4) -201_445 . 1_555 N
O11 SI2 O13 107.2(4) -201_555 . 1_555 N
O11 SI2 O12 110.0(4) -203_445 . 1_555 N
O11 SI2 O13 107.2(4) -203_555 . 1_555 N
O12 SI2 O13 111.1(5) 1_555 . 1_555 N
O8 SI3 O14 113.4(6) 1_555 . 1_555 N
O8 SI3 O15 110.8(5) 1_555 . 1_555 N
O8 SI3 O16 107.5(4) 1_555 . 1_555 N
O14 SI3 O15 108.7(5) 1_555 . 1_555 N
O14 SI3 O16 108.4(5) 1_555 . 1_555 N
O15 SI3 O16 107.8(5) 1_555 . 1_555 N
O17 SI4 O17 111.6(6) 1_554 . -4_556 N
O17 SI4 O18 109.3(5) 1_554 . 1_555 N
O17 SI4 O19 109.3(4) 1_554 . 1_555 N
O17 SI4 O18 109.3(5) -4_556 . 1_555 N
O17 SI4 O19 109.3(4) -4_556 . 1_555 N
O18 SI4 O19 108.0(6) 1_555 . 1_555 N
O10 SI5 O17 103.7(5) -203_555 . -4_556 N
O10 SI5 O20 118.9(6) -203_555 . 1_555 N
O10 SI5 O21 103.2(5) -203_555 . 1_555 N
O17 SI5 O20 113.4(4) -4_556 . 1_555 N
O17 SI5 O21 106.7(5) -4_556 . 1_555 N
O20 SI5 O21 109.9(5) 1_555 . 1_555 N
O9 SI6 O9 110.8(6) 1_555 . -4_555 N
O9 SI6 O18 110.8(5) 1_555 . 1_555 N
O9 SI6 O22 109.7(5) 1_555 . 1_555 N
O9 SI6 O18 110.8(5) -4_555 . 1_555 N
O9 SI6 O22 109.7(5) -4_555 . 1_555 N
O18 SI6 O22 104.9(6) 1_555 . 1_555 N
O13 SI7 O13 108.9(6) 1_555 . -2_555 N
O13 SI7 O22 110.41(19) 1_555 . 1_555 N
O13 SI7 O22 110.41(19) 1_555 . 3_555 N
O13 SI7 O22 110.41(19) -2_555 . 1_555 N
O13 SI7 O22 110.41(19) -2_555 . 3_555 N
O22 SI7 O22 106.3(7) 1_555 . 3_555 N
SI1 O8 SI3 137.6(7) 1_555 . 1_555 N
SI1 O9 SI6 170.3(6) 1_555 . 1_555 N
SI1 O10 SI5 140.7(7) 1_555 . -203_454 N
SI1 O11 SI2 166.2(8) 1_555 . -201_544 N
SI2 O12 SI2 179.972 1_555 . -201_544 N
SI2 O13 SI7 143.7(5) 1_555 . 1_555 N
SI3 O14 SI3 170.7(12) 1_555 . 3_555 N
SI3 O15 SI3 143.8(10) 1_555 . -4_555 N
SI3 O16 SI3 135.1(9) 1_555 . 2_555 N
SI4 O17 SI5 140.1(5) 1_556 . -4_556 N
SI4 O18 SI6 179.397(11) 1_555 . 1_555 N
SI4 O19 SI4 180.0 1_555 . 304_555 N
SI5 O20 SI5 164.7(11) 1_555 . -203_454 N
SI5 O21 SI5 140.6(10) 1_555 . -102_454 N
SI6 O22 SI7 177.0(7) 1_555 . 1_555 N
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
SI1 SI3 2.967(8) . 1_555 N
SI1 SI5 2.962(8) . -203_454 N
SI1 O8 1.598(5) . 1_555 N
SI1 O9 1.566(5) . 1_555 N
SI1 O10 1.576(5) . 1_555 N
SI1 O11 1.567(5) . 1_555 N
SI2 SI7 3.039(6) . 1_555 N
SI2 O11 1.5911(34) . -201_454 N
SI2 O11 1.5911(34) . -203_454 N
SI2 O12 1.578(5) . 1_555 N
SI2 O13 1.593(5) . 1_555 N
SI3 SI1 2.967(8) . 1_555 N
SI3 SI3 3.019(11) . 2_555 N
SI3 O8 1.584(5) . 1_555 N
SI3 O14 1.666(4) . 1_555 N
SI3 O15 1.637(5) . 1_555 N
SI3 O16 1.633(5) . 1_555 N
SI4 SI5 3.030(6) . 1_555 N
SI4 SI5 3.030(6) . -4_555 N
SI4 O17 1.611(4) . 1_554 N
SI4 O17 1.611(4) . -4_556 N
SI4 O18 1.587(5) . 1_555 N
SI4 O19 1.603(5) . 1_555 N
SI5 SI1 2.962(8) . -203_454 N
SI5 SI4 3.030(6) . 1_555 N
SI5 SI5 3.039(11) . -102_544 N
SI5 O10 1.570(5) . -203_454 N
SI5 O17 1.613(5) . -4_556 N
SI5 O20 1.672(4) . 1_555 N
SI5 O21 1.614(5) . 1_555 N
SI6 O9 1.5896(34) . 1_555 N
SI6 O9 1.5896(34) . -4_555 N
SI6 O18 1.588(5) . 1_555 N
SI6 O22 1.551(5) . 1_555 N
SI7 SI2 3.039(6) . 1_555 N
SI7 SI2 3.039(6) . -2_555 N
SI7 O13 1.604(4) . 1_555 N
SI7 O13 1.604(4) . -2_555 N
SI7 O22 1.585(4) . 1_555 N
SI7 O22 1.585(4) . 3_555 N
O8 SI1 1.598(5) . 1_555 N
O8 SI3 1.584(5) . 1_555 N
O9 SI1 1.566(5) . 1_555 N
O9 SI6 1.5896(34) . 1_555 N
O10 SI1 1.576(5) . 1_555 N
O10 SI5 1.570(5) . -203_454 N
O11 SI1 1.567(5) . 1_555 N
O11 SI2 1.5911(34) . -201_454 N
O12 SI2 1.578(5) . 1_555 N
O12 SI2 1.578(5) . -201_454 N
O13 SI2 1.593(5) . 1_555 N
O13 SI7 1.604(4) . 1_555 N
O14 SI3 1.666(4) . 1_555 N
O14 SI3 1.666(4) . 3_555 N
O15 SI3 1.637(5) . 1_555 N
O15 SI3 1.637(5) . -4_555 N
O16 SI3 1.633(5) . 1_555 N
O16 SI3 1.633(5) . 2_555 N
O17 SI4 1.611(4) . 1_556 N
O17 SI5 1.613(5) . -4_556 N
O18 SI4 1.587(5) . 1_555 N
O18 SI6 1.588(5) . 1_555 N
O19 SI4 1.603(5) . 1_555 N
O19 SI4 1.603(5) . 304_555 N
O20 SI5 1.672(4) . 1_555 N
O20 SI5 1.672(4) . -203_454 N
O21 SI5 1.614(5) . 1_555 N
O21 SI5 1.614(5) . -102_544 N
O22 SI6 1.551(5) . 1_555 N
O22 SI7 1.585(4) . 1_555 N
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
413.0 0.0 185.12650 .
413.0 0.0 185.70526 .
413.0 0.0 186.27946 .
400.0 0.0 186.84915 .
406.0 0.0 187.41435 .
396.0 0.0 187.97516 .
404.0 0.0 188.53139 .
414.0 0.0 189.08322 .
418.0 0.0 189.63071 .
401.0 0.0 190.17368 .
399.0 0.0 190.71237 .
403.0 0.0 191.24667 .
399.0 0.0 191.77657 .
408.0 0.0 192.30220 .
405.0 0.0 192.82349 .
369.0 0.0 193.34048 .
365.0 0.0 193.85323 .
368.0 0.0 194.36168 .
363.0 0.0 194.86592 .
375.0 0.0 195.36594 .
361.0 0.0 195.86171 .
375.0 0.0 196.35329 .
384.0 0.0 196.84070 .
382.0 0.0 197.32404 .
385.0 0.0 197.80315 .
384.0 0.0 198.27820 .
385.0 0.0 198.74905 .
392.0 0.0 199.21593 .
388.0 0.0 199.67865 .
394.0 0.0 200.13734 .
401.0 0.0 200.59206 .
391.0 0.0 201.04268 .
366.0 0.0 201.48933 .
348.0 0.0 201.93196 .
339.0 0.0 202.37067 .
342.0 0.0 202.80540 .
343.0 0.0 203.23621 .
348.0 0.0 203.66310 .
369.0 0.0 204.08609 .
368.0 0.0 204.50516 .
364.0 0.0 204.92039 .
352.0 0.0 205.33170 .
352.0 0.0 205.73927 .
358.0 0.0 206.14296 .
368.0 0.0 206.54289 .
359.0 0.0 206.93898 .
364.0 0.0 207.33134 .
359.0 0.0 207.71991 .
360.0 0.0 208.10477 .
354.0 0.0 208.48586 .
341.0 0.0 208.86328 .
346.0 0.0 209.23703 .
345.0 0.0 209.60703 .
356.0 0.0 209.97342 .
360.0 0.0 210.33615 .
364.0 0.0 210.69527 .
357.0 0.0 211.05074 .
349.0 0.0 211.40263 .
336.0 0.0 211.75092 .
343.0 0.0 212.09564 .
349.0 0.0 212.43681 .
346.0 0.0 212.77449 .
336.0 0.0 213.10863 .
321.0 0.0 213.43922 .
308.0 0.0 213.76636 .
318.0 0.0 214.09004 .
336.0 0.0 214.41020 .
353.0 0.0 214.72697 .
351.0 0.0 215.04030 .
348.0 0.0 215.35020 .
348.0 0.0 215.65669 .
344.0 0.0 215.95981 .
343.0 0.0 216.25954 .
343.0 0.0 216.55594 .
332.0 0.0 216.84904 .
330.0 0.0 217.13870 .
334.0 0.0 217.42516 .
329.0 0.0 217.70828 .
327.0 0.0 217.98810 .
330.0 0.0 218.26471 .
322.0 0.0 218.53801 .
313.0 0.0 218.80811 .
311.0 0.0 219.07498 .
304.0 0.0 219.33864 .
301.0 0.0 219.59908 .
321.0 0.0 219.85637 .
326.0 0.0 220.11052 .
332.0 0.0 220.36148 .
338.0 0.0 220.60931 .
332.0 0.0 220.85400 .
320.0 0.0 221.09560 .
322.0 0.0 221.33412 .
308.0 0.0 221.56955 .
305.0 0.0 221.80191 .
302.0 0.0 222.03123 .
306.0 0.0 222.25749 .
307.0 0.0 222.48076 .
313.0 0.0 222.70099 .
316.0 0.0 222.91823 .
313.0 0.0 223.13248 .
309.0 0.0 223.34380 .
298.0 0.0 223.55211 .
291.0 0.0 223.75752 .
301.0 0.0 223.95999 .
306.0 0.0 224.15953 .
299.0 0.0 224.35619 .
294.0 0.0 224.54999 .
281.0 0.0 224.74088 .
275.0 0.0 224.92891 .
274.0 0.0 225.11412 .
282.0 0.0 225.29645 .
285.0 0.0 225.47600 .
297.0 0.0 225.65274 .
309.0 0.0 225.82668 .
306.0 0.0 225.99783 .
320.0 0.0 226.16623 .
309.0 0.0 226.33191 .
290.0 0.0 226.49480 .
284.0 0.0 226.65497 .
289.0 0.0 226.81244 .
302.0 0.0 226.96716 .
304.0 0.0 227.11926 .
300.0 0.0 227.26869 .
291.0 0.0 227.41541 .
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