#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/28/4112881.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_4112881
loop_
_publ_author_name
'Xiaobo Yang'
'Miguel A. Camblor'
'Yongjae Lee'
'Haiming Liu'
'David H. Olson'
_publ_section_title
;
 Synthesis and Crystal Structure of As-Synthesized and Calcined Pure
 Silica Zeolite ITQ-12
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10403
_journal_page_last               10409
_journal_paper_doi               10.1021/ja0481474
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source        synth-as-discribed
_chemical_formula_analytical     Si24O48
_chemical_formula_moiety         Si3O6
_chemical_formula_structural     Si24O48
_chemical_formula_sum            'O6 Si3'
_chemical_formula_weight         180.24
_chemical_name_common            ITQ-12
_chemical_name_systematic        ' [Si24O48]-ITW-ITQ-12'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_author_name               xy
_audit_creation_date             2004-05-25T12:20
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 105.3562(31)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.3359(4)
_cell_length_b                   15.0175(6)
_cell_length_c                   8.8638(4)
_cell_measurement_temperature    298
_cell_volume                     1326.71(10)
_computing_data_collection       GSAS
_computing_data_reduction        GSAS
_computing_structure_refinement  GSAS
_computing_structure_solution    EXPO
_diffrn_ambient_temperature      298
_diffrn_detector                 PSD
_diffrn_detector_type            PSD
_diffrn_measurement_device_type  Debey-Scherrer
_diffrn_radiation_monochromator  Ga
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71026
_diffrn_source                   Synchrotron
_diffrn_source_type              Synchrotron
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details   '    No correction is applied.'
_refine_ls_goodness_of_fit_all   6.61
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_restraints     12
_refine_ls_R_Fsqd_factor         0.10466
_refine_ls_shift/su_max          3.59
_refine_ls_shift/su_mean         0.06
_reflns_d_resolution_high        1.039
_reflns_d_resolution_low         8.547
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              -8
_reflns_number_observed          657
_cod_data_source_file            ja0481474si20040616_113600.cif
_cod_data_source_block           XY0309D-calcined-ITQ-12-C2/m
_cod_original_cell_volume        1326.70715
_cod_original_sg_symbol_Hall     C2/m
_cod_database_code               4112881
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
SI Si1 0.6486(4) 0.2442(4) 0.1082(5) 1.0 Uiso 0.0092(10) 8
SI Si2 0.6957(5) 0.3997(4) 0.6684(7) 1.0 Uiso 0.0092(10) 8
SI Si3 0.6000(5) 0.39893(33) 0.3085(6) 1.0 Uiso 0.0092(10) 8
O O4 0.5 0.2210(9) 0.0 1.0 Uiso 0.0141(14) 4
O O5 0.8072(10) 0.3381(6) 0.7758(12) 1.0 Uiso 0.0141(14) 8
O O6 0.6205(16) 0.5 0.2672(17) 1.0 Uiso 0.0141(14) 4
O O7 0.6569(11) 0.3365(5) 0.1964(12) 1.0 Uiso 0.0141(14) 8
O O8 0.4417(7) 0.3801(7) 0.2808(13) 1.0 Uiso 0.0141(14) 8
O O9 0.6797(10) 0.3767(6) 0.4863(7) 1.0 Uiso 0.0141(14) 8
O O10 0.75 0.25 0.0 1.0 Uiso 0.0141(14) 4
O O11 0.7394(14) 0.5 0.7134(19) 1.0 Uiso 0.0141(14) 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
SI 24.0
O 48.0
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
_geom_angle_publ_flag
O4 Si1 O5 106.3(6) 1_555 -101_656 n
O4 Si1 O7 113.5(8) 1_555 1_555 n
O4 Si1 O10 109.03(25) 1_555 1_555 n
O5 Si1 O7 113.0(6) -101_656 1_555 n
O5 Si1 O10 107.9(5) -101_656 1_555 n
O7 Si1 O10 106.9(4) 1_555 1_555 n
O5 Si2 O8 106.1(7) 1_555 2_656 n
O5 Si2 O9 109.9(6) 1_555 1_555 n
O5 Si2 O11 106.8(6) 1_555 1_555 n
O8 Si2 O9 111.8(6) 2_656 1_555 n
O8 Si2 O11 108.2(8) 2_656 1_555 n
O9 Si2 O11 113.6(8) 1_555 1_555 n
O6 Si3 O7 109.0(6) 1_555 1_555 n
O6 Si3 O8 108.9(9) 1_555 1_555 n
O6 Si3 O9 111.1(7) 1_555 1_555 n
O7 Si3 O8 109.3(6) 1_555 1_555 n
O7 Si3 O9 108.2(6) 1_555 1_555 n
O8 Si3 O9 110.4(6) 1_555 1_555 n
Si1 O4 Si1 155.2(11) 1_555 2_655 n
Si1 O5 Si2 151.4(8) -101_656 1_555 n
Si3 O6 Si3 145.7(11) 1_555 -2_565 n
Si1 O7 Si3 147.8(8) 1_555 1_555 n
Si2 O8 Si3 148.3(8) 2_656 1_555 n
Si2 O9 Si3 145.6(7) 1_555 1_555 n
Si1 O10 Si1 180.0 1_555 -101_655 n
Si2 O11 Si2 142.1(12) 1_555 -2_565 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O4 1.619(5) 1_555 n
Si1 O5 1.595(5) -101_656 n
Si1 O7 1.583(5) 1_555 n
Si1 O10 1.599(4) 1_555 n
Si2 O5 1.584(5) 1_555 n
Si2 O8 1.627(5) 2_656 n
Si2 O9 1.615(5) 1_555 n
Si2 O11 1.593(5) 1_555 n
Si3 O6 1.589(5) 1_555 n
Si3 O7 1.587(6) 1_555 n
Si3 O8 1.614(5) 1_555 n
Si3 O9 1.608(5) 1_555 n
O4 Si1 1.619(5) 1_555 n
O4 Si1 1.619(5) 2_655 n
O5 Si1 1.595(5) -101_656 n
O5 Si2 1.584(5) 1_555 n
O6 Si3 1.589(5) 1_555 n
O6 Si3 1.589(5) -2_565 n
O7 Si1 1.583(5) 1_555 n
O7 Si3 1.587(6) 1_555 n
O8 Si2 1.627(5) 2_656 n
O8 Si3 1.614(5) 1_555 n
O9 Si2 1.615(5) 1_555 n
O9 Si3 1.608(5) 1_555 n
O10 Si1 1.599(4) 1_555 n
O10 Si1 1.599(4) -101_655 n
O11 Si2 1.593(5) 1_555 n
O11 Si2 1.593(5) -2_565 n
