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#$Date: 2023-11-12 12:37:04 +0200 (Sun, 12 Nov 2023) $
#$Revision: 287555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/73/2207377.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2207377
loop_
_publ_author_name
'Chen, Jianrong'
'Lager, George A.'
'Kunz, Martin'
'Hansen, Thomas C.'
'Ulmer, Peter'
_publ_section_title
;
A Rietveld refinement using neutron powder diffraction data
of a fully deuterated topaz, Al₂SiO₄(OD)₂
;
_journal_coeditor_code           WM6096
_journal_issue                   11
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i253
_journal_page_last               i255
_journal_paper_doi               10.1107/S1600536805034811
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Al2 Si O4 (O D)2'
_chemical_formula_moiety         'Al2 D2 O6 Si'
_chemical_formula_structural     'Al2 Si O4 (O D)2'
_chemical_formula_sum            'Al2 D2 O6 Si'
_chemical_formula_weight         182.07
_chemical_name_common            Topaz-OD
_chemical_name_systematic        'Dialuminium orthosilicate dihydroxide'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2ab'
_space_group_name_H-M_alt        'P b n m'
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.72820(10)
_cell_length_b                   8.9320(2)
_cell_length_c                   8.4309(2)
_cell_measurement_temperature    295
_cell_volume                     356.060(10)
_computing_cell_refinement       'GSAS (Larson & Von Dreele, 2000)'
_computing_data_collection       'MAD  (Local program in D20 diffractometer)'
_computing_data_reduction        'LAMP (Richard et al., 2004)'
_computing_molecular_graphics    'Diamond (Brandenburg, 2005)'
_computing_publication_material  'GSAS (Larson & Von Dreele, 2000)'
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 2000)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type
;
The PSD powder diffractometer D20, at ILL
;
_diffrn_radiation_monochromator  Germanium
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.37404
_exptl_crystal_density_diffrn    3.396
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.32
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     52
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_refine_ls_weighting_scheme      calc
_cod_data_source_file            wm6096.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2207377
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z
3 +x+1/2,-y+1/2,+z+1/2
4 -x,-y,+z+1/2
5 -x,-y,-z
6 +x+1/2,-y+1/2,-z
7 -x+1/2,+y+1/2,-z+1/2
8 +x,+y,-z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
Al 0.9071(6) 0.1325(3) 0.0779(3) 0.0030(4) 1.0
Si 0.4032(6) 0.9404(3) 0.25 0.0002(5) 1.0
O1 0.7080(5) 0.0260(2) 0.25 0.0015(4) 1.0
O2 0.4431(4) 0.7551(3) 0.25 0.0017(5) 1.0
O3 0.2129(3) 0.9922(2) 0.0946(2) 0.0031(3) 1.0
O4 0.5917(3) 0.2504(2) 0.0661(2) 0.0048(3) 1.0
D1 0.4400(10) 0.1858(5) 0.1031(8) 0.0450(10) 0.5
D2 0.5320(10) 0.2811(7) 0.1675(6) 0.0480(10) 0.5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
Al Al International_Tables_Vol_C
Si Si International_Tables_Vol_C
O O International_Tables_Vol_C
D D International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Al O4 D1 1_555 1_555 104.0(3) y
Al O4 D2 1_555 1_555 111.3(4) y
Al O4 D1 6_455 1_555 101.7(4) y
Al O4 D2 6_455 1_555 107.1(4) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Al O1 1_555 1.974(3) y
Al O2 2_645 1.951(3) y
Al O3 1_645 1.918(3) y
Al O3 5_665 1.917(3) y
Al O4 1_555 1.829(3) y
Al O4 6_555 1.825(3) y
Si O1 1_565 1.631(4) y
Si O2 1_555 1.666(4) y
Si O3 1_555 1.656(3) y
Si O3 8_555 1.656(3) y
D1 O4 1_555 0.971(5) y
D2 O4 1_555 0.941(5) y
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O4 D1 O4 6_455 0.971(5) 2.253(6) 2.614(2) 100.7(4)
O4 D1 O2 7_545 0.971(5) 2.281(6) 2.966(2) 126.8(4)
O4 D1 O3 1_545 0.971(5) 2.038(5) 2.930(2) 151.9(4)
O4 D2 O1 1_555 0.941(5) 2.524(6) 2.593(2) 83.6(4)
O4 D2 O2 7_545 0.941(5) 2.363(6) 2.966(2) 121.6(4)
O4 D2 O4 8_555 0.941(5) 2.280(5) 3.101(2) 145.3(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 MPOD 1000137
_database_code_amcsd 0010464
