#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:36:53 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178907 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/36/4113634.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_4113634
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             2002-08-30T15:40:01-00:00
_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                   7.421(4)
_cell_length_b                   14.066(7)
_cell_length_c                   18.726(9)
_cell_measurement_temperature    333(2)
_cell_volume                     1954.7(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      333(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.6892
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_limit_h_max       10
_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       -16
_diffrn_reflns_number            11005
_diffrn_reflns_theta_full        29.47
_diffrn_reflns_theta_max         29.47
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.69
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0469
_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)+(0.0765P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.117
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                1981
_reflns_number_total             2862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0292400si20030117_034917.cif
_cod_data_source_block           333
_cod_original_cell_volume        1954.6(16)
_cod_database_code               4113634
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 0.21609(9) 0.69906(5) 0.32975(4) 0.01294(17) Uani 1 1 d .
Si2 Si 0.19692(9) 0.29460(5) 0.31974(4) 0.01224(17) Uani 1 1 d .
Si3 Si 0.50727(9) 0.79936(5) 0.41649(4) 0.01057(16) Uani 1 1 d .
Si4 Si 0.5 1 0.34665(6) 0.0127(2) Uani 1 2 d S
Si5 Si 0.29287(10) 0.49951(6) 0.27312(4) 0.01499(17) Uani 1 1 d .
O1 O 0.5365(4) 0.7893(2) 0.5 0.0226(6) Uani 1 2 d S
O2 O 0.5 0.5 0.25003(19) 0.0294(7) Uani 1 2 d S
O3 O 0.2462(3) 0.40494(15) 0.31571(13) 0.0336(5) Uani 1 1 d .
O4 O 0.4859(3) 0.90896(16) 0.39618(13) 0.0311(5) Uani 1 1 d .
O5 O 0.2523(3) 0.58766(15) 0.32474(12) 0.0294(5) Uani 1 1 d .
O6 O 0.3288(3) 0.74236(16) 0.39454(11) 0.0249(5) Uani 1 1 d .
O7 O 0.3214(3) 0.24347(17) 0.37636(12) 0.0296(5) Uani 1 1 d .
O8 O 0.0072(2) 0.71838(18) 0.34451(14) 0.0288(5) Uani 1 1 d .
O9 O 0.2790(3) 0.74842(17) 0.25721(12) 0.0354(6) Uani 1 1 d .
O10 O 0.6749(3) 0.99207(18) 0.29817(14) 0.0385(6) 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
O5 Si1 O6 109.41(13) . .
O5 Si1 O9 109.19(13) . .
O6 Si1 O9 109.15(13) . .
O5 Si1 O8 109.95(13) . .
O6 Si1 O8 108.19(12) . .
O9 Si1 O8 110.94(14) . .
O7 Si2 O9 110.89(13) . 4_545
O7 Si2 O8 107.95(13) . 2_565
O9 Si2 O8 108.86(13) 4_545 2_565
O7 Si2 O3 109.90(14) . .
O9 Si2 O3 109.18(13) 4_545 .
O8 Si2 O3 110.04(13) 2_565 .
O1 Si3 O7 108.77(14) . 2_665
O1 Si3 O4 109.59(15) . .
O7 Si3 O4 109.38(13) 2_665 .
O1 Si3 O6 108.76(14) . .
O7 Si3 O6 110.43(13) 2_665 .
O4 Si3 O6 109.88(13) . .
O4 Si4 O4 108.36(19) 2_675 .
O4 Si4 O10 109.38(13) 2_675 2_675
O4 Si4 O10 109.71(13) . 2_675
O4 Si4 O10 109.71(13) 2_675 .
O4 Si4 O10 109.38(13) . .
O10 Si4 O10 110.3(2) 2_675 .
O3 Si5 O2 110.45(12) . .
O3 Si5 O10 111.18(14) . 3_465
O2 Si5 O10 107.47(17) . 3_465
O3 Si5 O5 107.72(13) . .
O2 Si5 O5 109.95(12) . .
O10 Si5 O5 110.08(14) 3_465 .
Si3 O1 Si3 161.2(2) . 6_556
Si5 O2 Si5 148.6(3) . 2_665
Si5 O3 Si2 152.56(17) . .
Si4 O4 Si3 156.02(17) . .
Si1 O5 Si5 146.04(16) . .
Si1 O6 Si3 145.10(15) . .
Si2 O7 Si3 162.65(17) . 2_665
Si2 O8 Si1 148.39(17) 2_565 .
Si2 O9 Si1 169.06(17) 4 .
Si4 O10 Si5 156.7(2) . 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 O5 1.593(2) .
Si1 O6 1.594(2) .
Si1 O9 1.596(2) .
Si1 O8 1.598(2) .
Si2 O7 1.580(2) .
Si2 O9 1.591(2) 4_545
Si2 O8 1.595(2) 2_565
Si2 O3 1.596(2) .
Si3 O1 1.5852(11) .
Si3 O7 1.595(2) 2_665
Si3 O4 1.596(2) .
Si3 O6 1.602(2) .
Si4 O4 1.585(2) 2_675
Si4 O4 1.585(2) .
Si4 O10 1.588(2) 2_675
Si4 O10 1.588(2) .
Si5 O3 1.589(2) .
Si5 O2 1.5967(14) .
Si5 O10 1.601(3) 3_465
Si5 O5 1.601(2) .
O1 Si3 1.5851(11) 6_556
O2 Si5 1.5967(14) 2_665
O7 Si3 1.595(2) 2_665
O8 Si2 1.595(2) 2_565
O9 Si2 1.591(2) 4
O10 Si5 1.601(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
O7 Si3 O1 Si3 172.7(6) 2_665 6_556
O4 Si3 O1 Si3 53.2(7) . 6_556
O6 Si3 O1 Si3 -66.9(7) . 6_556
O3 Si5 O2 Si5 -63.16(11) . 2_665
O10 Si5 O2 Si5 175.40(11) 3_465 2_665
O5 Si5 O2 Si5 55.58(10) . 2_665
O2 Si5 O3 Si2 -80.3(4) . .
O10 Si5 O3 Si2 38.9(4) 3_465 .
O5 Si5 O3 Si2 159.6(3) . .
O7 Si2 O3 Si5 131.7(4) . .
O9 Si2 O3 Si5 9.9(4) 4_545 .
O8 Si2 O3 Si5 -109.5(4) 2_565 .
O4 Si4 O4 Si3 -154.1(5) 2_675 .
O10 Si4 O4 Si3 86.6(4) 2_675 .
O10 Si4 O4 Si3 -34.5(4) . .
O1 Si3 O4 Si4 150.8(4) . .
O7 Si3 O4 Si4 31.7(4) 2_665 .
O6 Si3 O4 Si4 -89.7(4) . .
O6 Si1 O5 Si5 -136.3(3) . .
O9 Si1 O5 Si5 -16.9(3) . .
O8 Si1 O5 Si5 105.0(3) . .
O3 Si5 O5 Si1 -161.6(3) . .
O2 Si5 O5 Si1 78.0(3) . .
O10 Si5 O5 Si1 -40.2(3) 3_465 .
O5 Si1 O6 Si3 100.2(3) . .
O9 Si1 O6 Si3 -19.2(3) . .
O8 Si1 O6 Si3 -140.0(3) . .
O1 Si3 O6 Si1 -165.5(3) . .
O7 Si3 O6 Si1 -46.2(3) 2_665 .
O4 Si3 O6 Si1 74.5(3) . .
O9 Si2 O7 Si3 55.7(6) 4_545 2_665
O8 Si2 O7 Si3 174.8(6) 2_565 2_665
O3 Si2 O7 Si3 -65.1(6) . 2_665
O5 Si1 O8 Si2 -58.1(4) . 2_565
O6 Si1 O8 Si2 -177.5(3) . 2_565
O9 Si1 O8 Si2 62.8(4) . 2_565
O5 Si1 O9 Si2 92.2(10) . 4
O6 Si1 O9 Si2 -148.2(9) . 4
O8 Si1 O9 Si2 -29.1(10) . 4
O4 Si4 O10 Si5 -102.8(5) 2_675 3_565
O4 Si4 O10 Si5 138.5(4) . 3_565
O10 Si4 O10 Si5 17.8(4) 2_675 3_565
