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#$Date: 2016-03-22 12:03:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178931 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/60/4116095.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_4116095
loop_
_publ_author_name
'Ivor Bull'
'Luis A. Villaescusa'
'Simon J. Teat'
'Miguel A. Camblor'
'Paul A. Wright'
'Philip Lightfoot'
'Russell E. Morris'
_publ_section_title
;
 Imposition of Polarity on a Centrosymmetric Zeolite Host: The Effect of
 Fluoride Ions on Template Ordering in Zeolite IFR
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7128
_journal_page_last               7129
_journal_paper_doi               10.1021/ja000885e
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C28 H34 F2 N2 O66 Si32'
_chemical_formula_weight         2391.45
_chemical_name_common            ITQ4
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           8
_symmetry_space_group_name_Hall  'I -2y'
_symmetry_space_group_name_H-M   'I 1 m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.552(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   18.510(3)
_cell_length_b                   13.4478(18)
_cell_length_c                   7.6928(10)
_cell_measurement_temperature    290(2)
_cell_volume                     1876.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'Synchrotron X-ray'
_diffrn_radiation_wavelength     0.69940
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6537
_diffrn_reflns_theta_full        29.45
_diffrn_reflns_theta_max         29.45
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.9916
_exptl_crystal_density_diffrn    2.117
_exptl_crystal_F_000             1210
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         3552
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0677P)²+11.8503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                3231
_reflns_number_total             3552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja000885e_1.cif
_cod_data_source_block           '[BQol,F]IFR290K'
_cod_original_cell_volume        1876.1(4)
_cod_database_code               4116095
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Si1 Si 0.21714(11) 0.38722(14) 0.2430(2) 0.0145(4) Uani 1 1 d .
Si2 Si 0.23769(10) 0.38659(13) -0.3394(2) 0.0106(4) Uani 1 1 d .
Si3 Si 0.37886(11) 0.38515(14) 0.1963(2) 0.0139(4) Uani 1 1 d .
Si4 Si 0.07959(10) 0.38308(13) -0.2853(2) 0.0104(4) Uani 1 1 d .
Si5 Si 0.47926(10) 0.11466(13) -0.1639(2) 0.0084(3) Uani 1 1 d .
Si6 Si -0.02651(14) 0.11032(15) 0.0677(3) 0.0220(5) Uani 1 1 d .
Si7 Si 0.06864(11) 0.29448(14) 0.0715(2) 0.0125(4) Uani 1 1 d .
Si8 Si 0.38788(11) 0.29624(13) -0.1652(2) 0.0126(4) Uani 1 1 d .
O1 O 0.0497(3) 0.1787(4) 0.0973(6) 0.0161(10) Uani 1 1 d .
O2 O 0.4044(3) 0.1807(4) -0.1872(8) 0.0221(12) Uani 1 1 d .
O3 O 0.0480(3) 0.3235(4) -0.1378(6) 0.0152(10) Uani 1 1 d .
O4 O 0.4042(3) 0.3225(4) 0.0388(7) 0.0209(12) Uani 1 1 d .
O5 O 0.3871(5) 0.5000 0.1546(12) 0.0282(19) Uani 1 2 d S
O6 O 0.0708(5) 0.5000 -0.2485(12) 0.0267(19) Uani 1 2 d S
O7 O 0.0085(5) 0.0000 0.0797(11) 0.0208(16) Uani 1 2 d S
O8 O 0.4555(4) 0.0000 -0.1645(10) 0.0142(14) Uani 1 2 d S
O9 O 0.3016(3) 0.3124(4) -0.2493(8) 0.0220(11) Uani 1 1 d .
O10 O 0.1546(3) 0.3125(4) 0.1427(7) 0.0185(10) Uani 1 1 d .
O11 O 0.2934(3) 0.3598(5) 0.1887(8) 0.0270(13) Uani 1 1 d .
O12 O 0.1638(3) 0.3523(4) -0.2739(7) 0.0174(10) Uani 1 1 d .
O13 O 0.0313(4) 0.3563(4) -0.4790(7) 0.0203(11) Uani 1 1 d .
O14 O -0.0714(4) 0.1486(4) -0.1211(8) 0.0305(14) Uani 1 1 d .
O15 O 0.0210(4) 0.3654(4) 0.1749(7) 0.0206(11) Uani 1 1 d .
O16 O 0.4390(4) 0.3610(4) -0.2655(8) 0.0288(14) Uani 1 1 d .
O17 O 0.2214(4) 0.3754(3) -0.5533(9) 0.0264(10) Uani 1 1 d .
O18 O 0.2573(5) 0.5000 -0.2823(11) 0.0225(17) Uani 1 2 d S
O19 O 0.1937(5) 0.5000 0.1848(11) 0.0242(18) Uani 1 2 d S
F1 F -0.1178(6) 0.0389(6) 0.0236(15) 0.054(3) Uani 0.50 1 d P
C1 C 0.1828(7) 0.0000 0.0114(14) 0.045(3) Uani 1 2 d S
H1A H 0.1573 -0.0581 0.0436 0.054 Uiso 0.50 1 calc PR
H1B H 0.1573 0.0581 0.0436 0.054 Uiso 0.50 1 calc PR
C2 C 0.2603(8) 0.0000 0.1223(18) 0.039(3) Uani 1 2 d S
C3 C 0.2972(5) 0.0886(6) 0.1721(12) 0.049(2) Uani 1 1 d .
H3A H 0.2750 0.1485 0.1316 0.059 Uiso 1 1 calc R
C4 C 0.3653(6) 0.0891(7) 0.2791(13) 0.056(2) Uani 1 1 d .
H4A H 0.3882 0.1491 0.3167 0.067 Uiso 1 1 calc R
C5 C 0.4006(8) 0.0000 0.332(2) 0.056(3) Uani 1 2 d S
H5A H 0.4476 0.0000 0.4029 0.067 Uiso 1 2 calc SR
N2 N 0.1756(7) 0.0000 -0.1864(14) 0.046(3) Uani 1 2 d S
C6 C 0.2088(10) 0.0886(11) -0.2531(17) 0.089(4) Uani 1 1 d .
H6A H 0.2613 0.0900 -0.2034 0.107 Uiso 0.50 1 calc PR
H6B H 0.1870 0.1482 -0.2146 0.107 Uiso 0.50 1 calc PR
C7 C 0.0925(10) 0.0000 -0.275(2) 0.115(8) Uani 1 2 d S
H7A H 0.0695 -0.0582 -0.2348 0.138 Uiso 0.50 1 calc PR
H7B H 0.0695 0.0582 -0.2348 0.138 Uiso 0.50 1 calc PR
C8 C 0.0783(14) 0.0000 -0.467(3) 0.175(18) Uani 1 2 d S
H8A H 0.0501 0.0585 -0.5129 0.210 Uiso 0.50 1 calc PR
H8B H 0.0501 -0.0585 -0.5129 0.210 Uiso 0.50 1 calc PR
C9 C 0.1967(15) 0.0878(13) -0.4561(19) 0.140(9) Uani 1 1 d .
H9A H 0.2368 0.1110 -0.5122 0.168 Uiso 1 1 calc R
C10 C 0.1550(10) 0.0000 -0.529(2) 0.086(6) Uani 1 2 d S
H10A H 0.1473 0.0000 -0.6584 0.103 Uiso 2.00 2 calc SPR
O1H O 0.110(3) 0.1473(19) -0.513(3) 0.26(2) Uani 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0013 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0139 0.0082 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0046 0.0026 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0084 0.0048 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0684 0.0570 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O17 Si1 O11 111.8(4) 1_556 .
O17 Si1 O10 107.7(3) 1_556 .
O11 Si1 O10 108.7(3) . .
O17 Si1 O19 109.3(4) 1_556 .
O11 Si1 O19 110.3(4) . .
O10 Si1 O19 109.0(4) . .
O9 Si2 O17 110.8(3) . .
O9 Si2 O12 106.6(3) . .
O17 Si2 O12 107.0(3) . .
O9 Si2 O18 111.5(4) . .
O17 Si2 O18 110.6(3) . .
O12 Si2 O18 110.1(4) . .
O14 Si3 O5 113.2(4) 4 .
O14 Si3 O11 111.4(4) 4 .
O5 Si3 O11 109.4(4) . .
O14 Si3 O4 108.1(3) 4 .
O5 Si3 O4 107.5(4) . .
O11 Si3 O4 107.0(3) . .
O3 Si4 O12 108.9(3) . .
O3 Si4 O6 107.5(4) . .
O12 Si4 O6 112.0(4) . .
O3 Si4 O13 109.3(3) . .
O12 Si4 O13 110.3(3) . .
O6 Si4 O13 108.8(4) . .
O15 Si5 O13 110.4(3) 4_554 4
O15 Si5 O8 109.4(3) 4_554 .
O13 Si5 O8 110.7(3) 4 .
O15 Si5 O2 110.7(3) 4_554 .
O13 Si5 O2 108.2(3) 4 .
O8 Si5 O2 107.3(4) . .
O16 Si6 O14 115.7(4) 4_455 .
O16 Si6 O7 113.5(4) 4_455 .
O14 Si6 O7 118.3(4) . .
O16 Si6 O1 102.8(3) 4_455 .
O14 Si6 O1 102.5(3) . .
O7 Si6 O1 100.5(4) . .
O16 Si6 F1 77.4(4) 4_455 .
O14 Si6 F1 73.9(4) . .
O7 Si6 F1 83.0(4) . .
O1 Si6 F1 176.0(4) . .
O10 Si7 O1 109.3(3) . .
O10 Si7 O15 110.3(3) . .
O1 Si7 O15 110.8(3) . .
O10 Si7 O3 108.9(3) . .
O1 Si7 O3 109.8(3) . .
O15 Si7 O3 107.7(3) . .
O4 Si8 O16 110.2(3) . .
O4 Si8 O2 108.7(3) . .
O16 Si8 O2 109.6(3) . .
O4 Si8 O9 110.2(3) . .
O16 Si8 O9 111.6(4) . .
O2 Si8 O9 106.5(3) . .
Si7 O1 Si6 135.7(4) . .
Si8 O2 Si5 134.1(4) . .
Si4 O3 Si7 141.2(4) . .
Si8 O4 Si3 146.5(4) . .
Si3 O5 Si3 152.2(7) . 2_565
Si4 O6 Si4 154.6(6) 2_565 .
Si6 O7 Si6 133.6(6) 2 .
Si5 O8 Si5 148.2(6) . 2
Si2 O9 Si8 147.8(4) . .
Si7 O10 Si1 146.4(4) . .
Si1 O11 Si3 149.1(4) . .
Si4 O12 Si2 141.8(4) . .
Si5 O13 Si4 152.7(4) 4_454 .
Si3 O14 Si6 144.5(4) 4_454 .
Si5 O15 Si7 150.8(4) 4_455 .
Si8 O16 Si6 153.6(4) . 4_554
Si1 O17 Si2 166.4(4) 1_554 .
Si2 O18 Si2 143.0(6) . 2_565
Si1 O19 Si1 139.6(6) 2_565 .
F1 F1 Si6 120.1(3) 2 .
N2 C1 C2 116.9(10) . .
C3 C2 C3 118.1(12) . 2
C3 C2 C1 120.9(6) . .
C3 C2 C1 120.9(6) 2 .
C4 C3 C2 121.1(9) . .
C3 C4 C5 119.9(10) . .
C4 C5 C4 119.6(13) 2 .
C6 N2 C6 107.4(16) . 2
C6 N2 C1 113.2(7) . .
C6 N2 C1 113.2(7) 2 .
C6 N2 C7 107.0(9) . .
C6 N2 C7 107.0(9) 2 .
C1 N2 C7 108.8(11) . .
N2 C6 C9 111.2(11) . .
C8 C7 N2 114.0(16) . .
C7 C8 C10 108.3(19) . .
C10 C9 C6 110.6(13) . .
C10 C9 O1H 83.5(17) . .
C6 C9 O1H 100.8(17) . .
C9 C10 C9 108(2) . 2
C9 C10 C8 108.9(13) . .
C9 C10 C8 108.9(13) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 O17 1.561(7) 1_556
Si1 O11 1.593(6) .
Si1 O10 1.609(5) .
Si1 O19 1.616(4) .
Si2 O9 1.596(5) .
Si2 O17 1.619(7) .
Si2 O12 1.617(6) .
Si2 O18 1.608(3) .
Si3 O14 1.584(7) 4
Si3 O5 1.591(3) .
Si3 O11 1.608(6) .
Si3 O4 1.620(6) .
Si4 O3 1.593(5) .
Si4 O12 1.598(6) .
Si4 O6 1.612(3) .
Si4 O13 1.617(6) .
Si5 O15 1.609(5) 4_554
Si5 O13 1.599(6) 4
Si5 O8 1.603(3) .
Si5 O2 1.625(5) .
Si6 O16 1.591(6) 4_455
Si6 O14 1.607(6) .
Si6 O7 1.614(4) .
Si6 O1 1.661(6) .
Si6 F1 1.913(10) .
Si7 O10 1.594(6) .
Si7 O1 1.616(5) .
Si7 O15 1.613(6) .
Si7 O3 1.626(5) .
Si8 O4 1.578(6) .
Si8 O16 1.594(6) .
Si8 O2 1.600(5) .
Si8 O9 1.614(6) .
O5 Si3 1.591(3) 2_565
O6 Si4 1.612(3) 2_565
O7 Si6 1.614(4) 2
O8 Si5 1.603(3) 2
O13 Si5 1.599(6) 4_454
O14 Si3 1.584(7) 4_454
O15 Si5 1.609(5) 4_455
O16 Si6 1.591(6) 4_554
O17 Si1 1.561(7) 1_554
O18 Si2 1.608(3) 2_565
O19 Si1 1.616(4) 2_565
F1 F1 1.046(17) 2
C1 N2 1.501(14) .
C1 C2 1.515(17) .
C2 C3 1.389(11) .
C2 C3 1.389(11) 2
C3 C4 1.361(13) .
C4 C5 1.385(12) .
C5 C4 1.385(12) 2
N2 C6 1.479(14) .
N2 C6 1.479(14) 2
N2 C7 1.55(2) .
C6 C9 1.533(18) .
C7 C8 1.45(3) .
C8 C10 1.58(3) .
C9 C10 1.460(18) .
C9 O1H 1.77(5) .
C10 C9 1.460(18) 2
