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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/4/11/60/4116096.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_4116096
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_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                 102.3020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   18.5710(8)
_cell_length_b                   13.4943(6)
_cell_length_c                   7.7153(3)
_cell_measurement_temperature    30(2)
_cell_volume                     1889.08(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      30(2)
_diffrn_measured_fraction_theta_full 0.822
_diffrn_measured_fraction_theta_max 0.822
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.64480
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4955
_diffrn_reflns_theta_full        24.02
_diffrn_reflns_theta_max         24.02
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.9916
_exptl_crystal_density_diffrn    2.102
_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         0.622
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         2360
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.178
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0736P)²+17.0055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                2258
_reflns_number_total             2360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja000885e_2.cif
_cod_data_source_block           '[BQol,F]IFR30K'
_cod_database_code               4116096
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 0.21699(13) 0.38813(15) 0.2422(3) 0.0101(5) Uani 1 1 d U
Si2 Si 0.23744(11) 0.38633(14) -0.3384(3) 0.0057(4) Uani 1 1 d U
Si3 Si 0.37922(13) 0.38485(15) 0.1968(3) 0.0106(5) Uani 1 1 d U
Si4 Si 0.07907(12) 0.38227(14) -0.2854(3) 0.0056(4) Uani 1 1 d U
Si5 Si 0.47887(12) 0.11490(15) -0.1644(3) 0.0071(5) Uani 1 1 d U
Si6 Si -0.02616(15) 0.10992(16) 0.0694(3) 0.0157(5) Uani 1 1 d U
Si7 Si 0.06827(13) 0.29449(15) 0.0702(3) 0.0088(4) Uani 1 1 d U
Si8 Si 0.38793(13) 0.29558(15) -0.1657(3) 0.0089(4) Uani 1 1 d U
O1 O 0.0509(3) 0.1784(4) 0.0984(7) 0.0126(10) Uani 1 1 d U
O2 O 0.4049(3) 0.1799(4) -0.1895(8) 0.0143(11) Uani 1 1 d U
O3 O 0.0473(3) 0.3225(4) -0.1386(7) 0.0056(7) Uani 1 1 d U
O4 O 0.4042(3) 0.3222(5) 0.0403(8) 0.0145(9) Uani 1 1 d U
O5 O 0.3878(5) 0.5000 0.1572(12) 0.0146(16) Uani 1 2 d SU
O6 O 0.0723(5) 0.5000 -0.2489(11) 0.0112(15) Uani 1 2 d SU
O7 O 0.0102(5) 0.0000 0.0798(12) 0.0152(16) Uani 1 2 d SU
O8 O 0.4559(4) 0.0000 -0.1661(11) 0.0058(15) Uani 1 2 d SU
O9 O 0.3015(3) 0.3125(4) -0.2530(8) 0.0086(9) Uani 1 1 d U
O10 O 0.1554(3) 0.3120(4) 0.1383(8) 0.0144(10) Uani 1 1 d U
O11 O 0.2933(4) 0.3573(4) 0.1940(9) 0.0186(12) Uani 1 1 d U
O12 O 0.1646(3) 0.3528(4) -0.2710(7) 0.0087(9) Uani 1 1 d U
O13 O 0.0327(3) 0.3559(4) -0.4802(8) 0.0097(9) Uani 1 1 d U
O14 O -0.0690(4) 0.1489(4) -0.1223(9) 0.0220(12) Uani 1 1 d U
O15 O 0.0218(3) 0.3661(4) 0.1745(8) 0.0131(11) Uani 1 1 d U
O16 O 0.4410(3) 0.3603(4) -0.2622(8) 0.0152(11) Uani 1 1 d U
O17 O 0.2199(4) 0.3781(3) -0.5505(9) 0.0127(10) Uani 1 1 d U
O18 O 0.2576(5) 0.5000 -0.2767(12) 0.0105(14) Uani 1 2 d SU
O19 O 0.1938(5) 0.5000 0.1810(12) 0.0143(16) Uani 1 2 d SU
F1 F -0.1176(5) 0.0381(6) 0.0270(14) 0.028(2) Uani 0.50 1 d PU
C1 C 0.1822(6) 0.0000 0.0118(16) 0.0208(15) Uani 1 2 d SU
H1A H 0.1565 0.0592 0.0441 0.025 Uiso 0.50 1 calc PR
H1B H 0.1565 -0.0592 0.0441 0.025 Uiso 0.50 1 calc PR
C2 C 0.2597(7) 0.0000 0.1174(16) 0.0182(10) Uani 1 2 d SU
C3 C 0.2971(4) 0.0896(5) 0.1724(11) 0.0184(9) Uani 1 1 d U
H3A H 0.2738 0.1509 0.1348 0.022 Uiso 1 1 calc R
C4 C 0.3660(4) 0.0897(5) 0.2783(11) 0.0186(9) Uani 1 1 d U
H4A H 0.3897 0.1507 0.3160 0.022 Uiso 1 1 calc R
C5 C 0.4017(6) 0.0000 0.3315(16) 0.0184(10) Uani 1 2 d SU
H5A H 0.4500 0.0000 0.4036 0.022 Uiso 1 2 calc SR
N2 N 0.1766(6) 0.0000 -0.1864(14) 0.0221(17) Uani 1 2 d SU
C6 C 0.2107(7) 0.0904(7) -0.2503(14) 0.043(2) Uani 1 1 d U
H6A H 0.2643 0.0916 -0.1987 0.051 Uiso 0.50 1 calc PR
H6B H 0.1885 0.1510 -0.2118 0.051 Uiso 0.50 1 calc PR
C7 C 0.0945(8) 0.0000 -0.272(2) 0.053(4) Uani 1 2 d SU
H7A H 0.0713 -0.0593 -0.2319 0.063 Uiso 0.50 1 calc PR
H7B H 0.0713 0.0593 -0.2319 0.063 Uiso 0.50 1 calc PR
C8 C 0.0803(12) 0.0000 -0.463(3) 0.158(12) Uani 1 2 d SU
H8A H 0.0514 0.0595 -0.5101 0.189 Uiso 0.50 1 calc PR
H8B H 0.0514 -0.0595 -0.5101 0.189 Uiso 0.50 1 calc PR
C9 C 0.1975(11) 0.0879(9) -0.4542(16) 0.087(4) Uani 1 1 d U
H9A H 0.2378 0.1120 -0.5114 0.105 Uiso 1 1 calc R
C10 C 0.1571(8) 0.0000 -0.5260(19) 0.043(3) Uani 1 2 d SU
H10A H 0.1484 0.0000 -0.6585 0.052 Uiso 2.00 2 calc SPR
O1H O 0.1102(16) 0.1491(11) -0.5083(19) 0.106(7) Uani 0.50 1 d PU
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 111.7(4) 1_556 .
O17 Si1 O19 108.9(4) 1_556 .
O11 Si1 O19 111.8(4) . .
O17 Si1 O10 108.2(3) 1_556 .
O11 Si1 O10 106.7(3) . .
O19 Si1 O10 109.4(4) . .
O9 Si2 O17 110.6(3) . .
O9 Si2 O12 107.2(3) . .
O17 Si2 O12 107.9(3) . .
O9 Si2 O18 111.5(3) . .
O17 Si2 O18 110.4(3) . .
O12 Si2 O18 109.0(4) . .
O14 Si3 O5 112.4(4) 4 .
O14 Si3 O4 106.9(4) 4 .
O5 Si3 O4 108.0(4) . .
O14 Si3 O11 110.7(4) 4 .
O5 Si3 O11 110.9(4) . .
O4 Si3 O11 107.7(3) . .
O3 Si4 O13 110.2(3) . .
O3 Si4 O12 109.4(3) . .
O13 Si4 O12 109.4(3) . .
O3 Si4 O6 108.4(4) . .
O13 Si4 O6 109.5(4) . .
O12 Si4 O6 109.9(4) . .
O13 Si5 O2 109.2(3) 4 .
O13 Si5 O8 111.0(4) 4 .
O2 Si5 O8 107.9(4) . .
O13 Si5 O15 108.8(3) 4 4_554
O2 Si5 O15 111.5(3) . 4_554
O8 Si5 O15 108.5(3) . 4_554
O16 Si6 O14 117.7(4) 4_455 .
O16 Si6 O7 114.5(4) 4_455 .
O14 Si6 O7 117.5(4) . .
O16 Si6 O1 102.4(3) 4_455 .
O14 Si6 O1 100.6(3) . .
O7 Si6 O1 99.3(4) . .
O16 Si6 F1 77.8(4) 4_455 .
O14 Si6 F1 76.3(4) . .
O7 Si6 F1 83.8(4) . .
O1 Si6 F1 176.4(4) . .
O10 Si7 O15 110.8(3) . .
O10 Si7 O3 107.6(3) . .
O15 Si7 O3 108.3(3) . .
O10 Si7 O1 108.2(3) . .
O15 Si7 O1 111.5(3) . .
O3 Si7 O1 110.2(3) . .
O4 Si8 O2 109.4(3) . .
O4 Si8 O16 109.5(3) . .
O2 Si8 O16 108.6(3) . .
O4 Si8 O9 110.1(3) . .
O2 Si8 O9 106.9(3) . .
O16 Si8 O9 112.4(3) . .
Si7 O1 Si6 134.6(4) . .
Si5 O2 Si8 134.3(4) . .
Si4 O3 Si7 140.7(4) . .
Si8 O4 Si3 146.8(4) . .
Si3 O5 Si3 153.0(7) . 2_565
Si4 O6 Si4 156.4(6) 2_565 .
Si6 O7 Si6 131.8(6) . 2
Si5 O8 Si5 149.5(5) 2 .
Si2 O9 Si8 148.4(3) . .
Si7 O10 Si1 144.2(4) . .
Si1 O11 Si3 148.3(4) . .
Si2 O12 Si4 141.9(4) . .
Si5 O13 Si4 152.3(4) 4_454 .
Si3 O14 Si6 143.5(4) 4_454 .
Si7 O15 Si5 150.5(4) . 4_455
Si6 O16 Si8 152.5(4) 4_554 .
Si1 O17 Si2 167.0(4) 1_554 .
Si2 O18 Si2 141.3(6) . 2_565
Si1 O19 Si1 138.8(6) 2_565 .
F1 F1 Si6 120.3(3) 2 .
C2 C1 N2 113.8(9) . .
C3 C2 C3 117.5(11) 2 .
C3 C2 C1 121.2(6) 2 .
C3 C2 C1 121.2(6) . .
C4 C3 C2 121.3(8) . .
C3 C4 C5 120.0(8) . .
C4 C5 C4 119.8(11) 2 .
C6 N2 C6 108.2(11) 2 .
C6 N2 C1 112.9(6) 2 .
C6 N2 C1 112.9(6) . .
C6 N2 C7 108.0(7) 2 .
C6 N2 C7 108.0(7) . .
C1 N2 C7 106.7(9) . .
N2 C6 C9 109.3(9) . .
C8 C7 N2 113.1(13) . .
C7 C8 C10 109.2(15) . .
C10 C9 C6 111.4(10) . .
C10 C9 O1H 85.3(12) . .
C6 C9 O1H 99.6(11) . .
C9 C10 C9 109.8(17) . 2
C9 C10 C8 107.9(10) . .
C9 C10 C8 107.9(10) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 O17 1.594(7) 1_556
Si1 O11 1.595(7) .
Si1 O19 1.613(4) .
Si1 O10 1.617(6) .
Si2 O9 1.584(6) .
Si2 O17 1.603(7) .
Si2 O12 1.615(6) .
Si2 O18 1.626(3) .
Si3 O14 1.584(7) 4
Si3 O5 1.598(3) .
Si3 O4 1.620(6) .
Si3 O11 1.635(7) .
Si4 O3 1.602(6) .
Si4 O13 1.605(6) .
Si4 O12 1.618(6) .
Si4 O6 1.623(3) .
Si5 O13 1.603(6) 4
Si5 O2 1.606(6) .
Si5 O8 1.607(3) .
Si5 O15 1.634(6) 4_554
Si6 O16 1.601(7) 4_455
Si6 O14 1.611(7) .
Si6 O7 1.625(4) .
Si6 O1 1.678(6) .
Si6 F1 1.921(10) .
Si7 O10 1.609(6) .
Si7 O15 1.618(6) .
Si7 O3 1.619(6) .
Si7 O1 1.623(6) .
Si8 O4 1.594(6) .
Si8 O2 1.611(6) .
Si8 O16 1.612(6) .
Si8 O9 1.619(6) .
O5 Si3 1.598(3) 2_565
O6 Si4 1.623(3) 2_565
O7 Si6 1.625(4) 2
O8 Si5 1.607(3) 2
O13 Si5 1.603(6) 4_454
O14 Si3 1.584(7) 4_454
O15 Si5 1.634(6) 4_455
O16 Si6 1.601(7) 4_554
O17 Si1 1.594(7) 1_554
O18 Si2 1.626(3) 2_565
O19 Si1 1.613(4) 2_565
F1 F1 1.029(16) 2
C1 C2 1.494(16) .
C1 N2 1.510(15) .
C2 C3 1.414(10) 2
C2 C3 1.414(10) .
C3 C4 1.363(11) .
C4 C5 1.399(9) .
C5 C4 1.399(9) 2
N2 C6 1.505(10) 2
N2 C6 1.505(10) .
N2 C7 1.527(17) .
C6 C9 1.540(15) .
C7 C8 1.44(2) .
C8 C10 1.60(3) .
C9 C10 1.449(16) .
C9 O1H 1.79(3) .
C10 C9 1.449(16) 2
