#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:03:03 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178833 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/87/4108798.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_4108798
loop_
_publ_author_name
'Avelino Corma'
'Maria J. Diaz-Cabanas'
'Jose L. Jorda'
'Fernando Rey'
'German Sastre'
'Karl G. Strohmaier'
_publ_contact_author_address
; 
        Prof. Avelino Corma
        Instituto de Tecnologia Quimica CSIC-UPV
        Universidad Politecnica de Valencia
        Avenida de los naranjos s/n
        46022 Valencia
        Spain
;
_publ_contact_author_email       acorma@itq.upv.es
_publ_contact_author_fax         '34 96 387 7809'
_publ_contact_author_name        'Avelino Corma'
_publ_contact_author_phone       '34 96 387 7800'
_publ_section_title
;
 A Zeolitic Structure (ITQ-34) with Connected 9- and 10-Ring Channels
 Obtained with Phosphonium Cations as Structure Directing Agents
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16482
_journal_page_last               16483
_journal_paper_doi               10.1021/ja806903c
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'Ge0.09 O2 Si0.91'
_chemical_formula_weight         64.3
_chemical_name_common            'Zeolite ITQ-34'
_chemical_name_systematic        ' ?'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            112
_cell_length_a                   11.5086(5)
_cell_length_b                   22.1730(9)
_cell_length_c                   25.2558(11)
_cell_measurement_temperature    298
_cell_volume                     6444.8(5)
_computing_cell_refinement       FullProf
_computing_data_collection       'X-Pert software'
_computing_data_reduction        'FullProf '
_computing_molecular_graphics    'Materials Studio'
_computing_publication_material  'Fullprof and Materials Studio'
_computing_structure_refinement  'FullProf '
_computing_structure_solution    FOCUS
_diffrn_ambient_temperature      298
_diffrn_detector_type            X-Celerator
_diffrn_measurement_device_type  'X-Pert diffractometer'
_diffrn_measurement_method       Bragg-Brentano
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_target            Cu
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_meas      1.86
_exptl_crystal_density_method    picnometer
_exptl_crystal_description       powder
_pd_meas_2theta_range_inc        0.017000
_pd_meas_2theta_range_max        74.98000
_pd_meas_2theta_range_min        5.00800
_pd_meas_number_of_points        4117
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.017000
_pd_proc_2theta_range_max        74.9630
_pd_proc_2theta_range_min        4.9910
_pd_proc_ls_background_function  'Visually estimated'
_pd_proc_ls_pref_orient_corr
; 
Modified March's function
;
_pd_proc_ls_profile_function     Pseudo-Voigh
_pd_proc_ls_prof_R_factor        4.0241
_pd_proc_ls_prof_wR_expected     2.6844
_pd_proc_ls_prof_wR_factor       5.2441
_pd_proc_wavelength              1.540600
_refine_ls_number_parameters     87
_refine_ls_number_reflns         2453
_refine_ls_number_restraints     102
_refine_ls_R_I_factor            6.2573
_cod_data_source_file            ja806903c_si_002.cif
_cod_data_source_block           global
_cod_database_code               4108798
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       12.5751
_pd_proc_ls_prof_cwr_factor      12.0376
_pd_proc_ls_prof_cwr_expected    6.1619
_pd_proc_ls_prof_chi2            3.8163
_pd_proc_ls_prof_echi2           3.8163
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z+1/2
-x,-y,z+1/2
-x,-y,-z
-x,y,z
x,-y,z+1/2
x,y,-z+1/2
x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
-x+1/2,-y+1/2,-z
-x+1/2,y+1/2,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_occupancy
_atom_site_thermal_displace_type
Si1 Si 0.21633(14) 0.11982(8) 0.15385(7) 0.0631(9) 1.00000 Uiso
Si2 Si 0.24625(15) 0.13282(7) 0.65553(7) 0.0631(9) 1.00000 Uiso
Si3 Si 0.13351(14) 0.24762(8) 0.18893(7) 0.0631(9) 1.00000 Uiso
Si4 Si 0.1360(3) 0.43127(16) 0.56281(14) 0.0631(9) 0.723(11) Uiso
Ge4 Ge 0.1360(3) 0.43127(16) 0.56281(14) 0.0631(9) 0.277(11) Uiso
Si5 Si 0.1364(3) 0.42914(16) 0.06084(14) 0.0631(9) 0.736(10) Uiso
Ge5 Ge 0.1364(3) 0.42914(16) 0.06084(14) 0.0631(9) 0.264(10) Uiso
Si6 Si 0.13544(16) 0.42120(8) 0.75000 0.0631(9) 1.00000 Uiso
Si7 Si 0.13557(16) 0.43816(9) 0.25000 0.0631(9) 0.908(8) Uiso
Ge7 Ge 0.13557(16) 0.43816(9) 0.25000 0.0631(9) 0.092(8) Uiso
Si8 Si 0.00000 0.04629(18) 0.18852(15) 0.0631(9) 0.903(8) Uiso
Ge8 Ge 0.00000 0.04629(18) 0.18852(15) 0.0631(9) 0.097(8) Uiso
Si9 Si 0.00000 0.09311(18) 0.68856(15) 0.0631(9) 0.928(10) Uiso
Ge9 Ge 0.00000 0.09311(18) 0.68856(15) 0.0631(9) 0.072(10) Uiso
O1 O 0.3147(9) 0.1127(6) 0.1986(5) 0.071(2) 1.00000 Uiso
O2 O 0.1147(10) 0.0703(5) 0.1581(6) 0.071(2) 1.00000 Uiso
O3 O 0.2712(14) 0.1126(6) 0.0956(3) 0.071(2) 1.00000 Uiso
O4 O 0.1582(14) 0.1855(3) 0.1579(4) 0.071(2) 1.00000 Uiso
O5 O 0.2782(15) 0.1169(7) 0.59508(14) 0.071(2) 1.00000 Uiso
O6 O 0.3106(17) 0.0874(5) 0.6952(3) 0.071(2) 1.00000 Uiso
O7 O 0.1073(2) 0.1257(6) 0.6590(6) 0.071(2) 1.00000 Uiso
O8 O 0.2785(9) 0.20226(15) 0.6663(8) 0.071(2) 1.00000 Uiso
O9 O 0.1680(14) 0.2370(11) 0.25000 0.071(2) 1.00000 Uiso
O10 O 0.00000 0.2676(6) 0.1804(11) 0.071(2) 1.00000 Uiso
O11 O 0.00000 0.4132(11) 0.5767(11) 0.071(2) 1.00000 Uiso
O12 O 0.1672(12) 0.50145(17) 0.5790(5) 0.071(2) 1.00000 Uiso
O13 O 0.1774(11) 0.4165(7) 0.50110(15) 0.071(2) 1.00000 Uiso
O14 O 0.00000 0.4094(10) 0.0729(12) 0.071(2) 1.00000 Uiso
O15 O 0.00000 0.4046(4) 0.75000 0.071(2) 1.00000 Uiso
O16 O 0.1700(5) 0.49131(7) 0.75000 0.071(2) 1.00000 Uiso
O17 O 0.00000 0.4194(3) 0.25000 0.071(2) 1.00000 Uiso
O18 O 0.00000 0.97663(16) 0.1742(5) 0.071(2) 1.00000 Uiso
O19 O 0.00000 0.0655(8) 0.25000 0.071(2) 1.00000 Uiso
O20 O 0.00000 0.1107(8) 0.75000 0.071(2) 1.00000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ge 16.08160 2.85090 6.37470 0.25160 3.70680 11.44680 3.68300 54.76250 2.13130
-1.16300 0.88600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
O 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
Si 6.29150 2.43860 3.03530 32.33370 1.98910 0.67850 1.54100 81.69370 1.14070
0.24400 0.33000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
