#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:36:53 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178907 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/36/4113635.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_4113635
loop_
_publ_author_name
'Ivor Bull'
'Philip Lightfoot'
'Luis A. Villaescusa'
'Lucy M. Bull'
'Richard K. B. Gover'
'John S. O. Evans'
'Russell E. Morris'
_publ_section_title
;
 An X-ray Diffraction and MAS NMR Study of the Thermal Expansion
 Properties of Calcined Siliceous Ferrierite
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4342
_journal_page_last               4349
_journal_paper_doi               10.1021/ja0292400
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'O72 Si36'
_chemical_formula_weight         2163.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2002-08-30T15:39:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.424(5)
_cell_length_b                   14.065(9)
_cell_length_c                   18.743(9)
_cell_measurement_temperature    367(2)
_cell_volume                     1957(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      367(2)
_diffrn_measured_fraction_theta_full 0.769
_diffrn_measured_fraction_theta_max 0.769
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.6892
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7730
_diffrn_reflns_theta_full        29.44
_diffrn_reflns_theta_max         29.44
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.69
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_F_000             1080
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0902P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1533
_reflns_number_gt                1441
_reflns_number_total             2361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0292400si20030117_034918.cif
_cod_data_source_block           367
_cod_database_code               4113635
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'
'-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 0.21399(15) 0.69980(7) 0.32859(5) 0.0150(3) Uani 1 1 d .
Si2 Si 0.19909(15) 0.29548(7) 0.32088(5) 0.0143(3) Uani 1 1 d .
Si3 Si 0.50588(15) 0.79927(6) 0.41643(5) 0.0127(3) Uani 1 1 d .
Si4 Si 0.5 1 0.34657(7) 0.0148(3) Uani 1 2 d S
Si5 Si 0.29325(16) 0.49961(8) 0.27297(5) 0.0174(3) Uani 1 1 d .
O1 O 0.5280(6) 0.7893(3) 0.5 0.0265(10) Uani 1 2 d S
O2 O 0.5 0.5 0.2499(2) 0.0313(10) Uani 1 2 d S
O3 O 0.2472(5) 0.40534(19) 0.31685(17) 0.0372(9) Uani 1 1 d .
O4 O 0.4892(5) 0.90859(19) 0.39624(16) 0.0356(8) Uani 1 1 d .
O5 O 0.2519(5) 0.5884(2) 0.32358(15) 0.0323(8) Uani 1 1 d .
O6 O 0.3267(4) 0.7440(2) 0.39255(15) 0.0282(7) Uani 1 1 d .
O7 O 0.3221(5) 0.2451(2) 0.37852(16) 0.0340(8) Uani 1 1 d .
O8 O 0.0054(4) 0.7181(2) 0.34417(17) 0.0317(8) Uani 1 1 d .
O9 O 0.2715(5) 0.7486(2) 0.25583(17) 0.0398(9) Uani 1 1 d .
O10 O 0.6754(5) 0.9939(3) 0.29791(19) 0.0423(9) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
O9 Si1 O6 109.75(19) . .
O9 Si1 O5 109.10(17) . .
O6 Si1 O5 109.64(18) . .
O9 Si1 O8 110.40(19) . .
O6 Si1 O8 108.04(17) . .
O5 Si1 O8 109.91(18) . .
O7 Si2 O3 109.78(19) . .
O7 Si2 O8 108.05(17) . 2_565
O3 Si2 O8 110.16(18) . 2_565
O7 Si2 O9 110.53(19) . 4_545
O3 Si2 O9 109.16(17) . 4_545
O8 Si2 O9 109.15(18) 2_565 4_545
O1 Si3 O4 109.3(2) . .
O1 Si3 O7 109.0(2) . 2_665
O4 Si3 O7 109.64(18) . 2_665
O1 Si3 O6 108.63(19) . .
O4 Si3 O6 109.75(19) . .
O7 Si3 O6 110.56(18) 2_665 .
O4 Si4 O4 108.3(2) . 2_675
O4 Si4 O10 109.75(19) . 2_675
O4 Si4 O10 109.46(18) 2_675 2_675
O4 Si4 O10 109.46(18) . .
O4 Si4 O10 109.75(19) 2_675 .
O10 Si4 O10 110.1(3) 2_675 .
O10 Si5 O2 107.6(2) 3_465 .
O10 Si5 O3 111.06(19) 3_465 .
O2 Si5 O3 110.37(16) . .
O10 Si5 O5 110.16(19) 3_465 .
O2 Si5 O5 110.05(16) . .
O3 Si5 O5 107.60(17) . .
Si3 O1 Si3 164.3(3) . 6_556
Si5 O2 Si5 148.6(3) . 2_665
Si2 O3 Si5 151.7(2) . .
Si3 O4 Si4 156.8(2) . .
Si1 O5 Si5 146.8(2) . .
Si1 O6 Si3 146.8(2) . .
Si2 O7 Si3 160.9(2) . 2_665
Si2 O8 Si1 148.9(2) 2_565 .
Si1 O9 Si2 172.0(3) . 4
Si4 O10 Si5 157.5(3) . 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 O9 1.585(3) .
Si1 O6 1.589(3) .
Si1 O5 1.594(3) .
Si1 O8 1.596(3) .
Si2 O7 1.582(3) .
Si2 O3 1.588(3) .
Si2 O8 1.591(3) 2_565
Si2 O9 1.597(3) 4_545
Si3 O1 1.5811(13) .
Si3 O4 1.588(3) .
Si3 O7 1.589(3) 2_665
Si3 O6 1.604(3) .
Si4 O4 1.589(3) .
Si4 O4 1.589(3) 2_675
Si4 O10 1.592(4) 2_675
Si4 O10 1.592(4) .
Si5 O10 1.593(3) 3_465
Si5 O2 1.5944(19) .
Si5 O3 1.597(3) .
Si5 O5 1.598(3) .
O1 Si3 1.5811(13) 6_556
O2 Si5 1.5944(19) 2_665
O7 Si3 1.589(3) 2_665
O8 Si2 1.591(3) 2_565
O9 Si2 1.597(3) 4
O10 Si5 1.593(3) 3_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O4 Si3 O1 Si3 46.5(12) . 6_556
O7 Si3 O1 Si3 166.3(11) 2_665 6_556
O6 Si3 O1 Si3 -73.2(12) . 6_556
O10 Si5 O2 Si5 176.44(15) 3_465 2_665
O3 Si5 O2 Si5 -62.22(14) . 2_665
O5 Si5 O2 Si5 56.39(13) . 2_665
O7 Si2 O3 Si5 132.6(5) . .
O8 Si2 O3 Si5 -108.5(5) 2_565 .
O9 Si2 O3 Si5 11.3(6) 4_545 .
O10 Si5 O3 Si2 38.8(6) 3_465 .
O2 Si5 O3 Si2 -80.5(6) . .
O5 Si5 O3 Si2 159.4(5) . .
O1 Si3 O4 Si4 157.2(6) . .
O7 Si3 O4 Si4 37.9(7) 2_665 .
O6 Si3 O4 Si4 -83.8(6) . .
O4 Si4 O4 Si3 -159.6(7) 2_675 .
O10 Si4 O4 Si3 81.0(7) 2_675 .
O10 Si4 O4 Si3 -40.0(7) . .
O9 Si1 O5 Si5 -15.9(5) . .
O6 Si1 O5 Si5 -136.1(4) . .
O8 Si1 O5 Si5 105.3(4) . .
O10 Si5 O5 Si1 -40.2(5) 3_465 .
O2 Si5 O5 Si1 78.3(5) . .
O3 Si5 O5 Si1 -161.4(4) . .
O9 Si1 O6 Si3 -22.6(5) . .
O5 Si1 O6 Si3 97.2(4) . .
O8 Si1 O6 Si3 -143.0(4) . .
O1 Si3 O6 Si1 -164.6(4) . .
O4 Si3 O6 Si1 76.0(4) . .
O7 Si3 O6 Si1 -45.1(4) 2_665 .
O3 Si2 O7 Si3 -71.6(8) . 2_665
O8 Si2 O7 Si3 168.3(7) 2_565 2_665
O9 Si2 O7 Si3 48.9(8) 4_545 2_665
O9 Si1 O8 Si2 62.3(5) . 2_565
O6 Si1 O8 Si2 -177.7(4) . 2_565
O5 Si1 O8 Si2 -58.1(5) . 2_565
O6 Si1 O9 Si2 -147.9(18) . 4
O5 Si1 O9 Si2 92.0(18) . 4
O8 Si1 O9 Si2 -28.9(19) . 4
O4 Si4 O10 Si5 134.8(6) . 3_565
O4 Si4 O10 Si5 -106.5(7) 2_675 3_565
O10 Si4 O10 Si5 14.1(6) 2_675 3_565
