#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/27/9012733.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9012733
loop_
_publ_author_name
'Jones, C. Y.'
'Marshall, S. L.'
'Chakoumakos, B. C.'
'Rawn, C. J.'
'Ishii, Y.'
_publ_section_title
;
 Structure and thermal expansivity of tetrahydrofuran deuterate determined by
 neutron powder diffraction
 Sample: T = 7 K, host lattice
 Note: y(D7) corrected
;
_journal_name_full               'Journal of Physical Chemistry B'
_journal_page_first              6026
_journal_page_last               6031
_journal_paper_doi               10.1021/jp020513n
_journal_volume                  107
_journal_year                    2003
_chemical_formula_sum            'D2 O'
_chemical_name_common            'Tetrahydrofuran deuterate'
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   17.103
_cell_length_b                   17.103
_cell_length_c                   17.103
_cell_formula_units_Z            136
_cell_volume                     5002.843
_diffrn_ambient_temperature      7
_exptl_crystal_density_diffrn    0.904
_cod_original_cell_volume        5002.844
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'O17 D34'
_cod_database_code               9012733
loop_
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x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
3/4+z,1/2-x,1/4+y
3/4+z,-x,3/4+y
1/4+z,1/2-x,3/4+y
1/4+z,-x,1/4+y
3/4-y,1/2+z,1/4-x
3/4-y,+z,3/4-x
1/4-y,1/2+z,3/4-x
1/4-y,+z,1/4-x
3/4+x,1/2-y,1/4+z
3/4+x,-y,3/4+z
1/4+x,1/2-y,3/4+z
1/4+x,-y,1/4+z
3/4-z,1/2+x,1/4-y
3/4-z,+x,3/4-y
1/4-z,1/2+x,3/4-y
1/4-z,+x,1/4-y
3/4+y,1/2-z,1/4+x
3/4+y,-z,3/4+x
1/4+y,1/2-z,3/4+x
1/4+y,-z,1/4+x
3/4-x,1/2+y,1/4-z
3/4-x,+y,3/4-z
1/4-x,1/2+y,3/4-z
1/4-x,+y,1/4-z
1/2+x,3/4-z,1/4-y
1/2+x,1/4-z,3/4-y
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1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
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1/2+x,1/2+z,+y
1/2+x,+z,1/2+y
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-z,-y,-x
1/2-z,1/2-y,-x
1/2-z,-y,1/2-x
y,1/2+x,1/2+z
y,+x,+z
1/2+y,1/2+x,+z
1/2+y,+x,1/2+z
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-x,-z,-y
1/2-x,1/2-z,-y
1/2-x,-z,1/2-y
z,1/2+y,1/2+x
z,+y,+x
1/2+z,1/2+y,+x
1/2+z,+y,1/2+x
-y,1/2-x,1/2-z
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1/2-y,1/2-x,-z
1/2-y,-x,1/2-z
3/4+z,1/4+x,1/2-y
3/4+z,3/4+x,-y
1/4+z,1/4+x,-y
1/4+z,3/4+x,1/2-y
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,+x
1/4-y,1/4-z,+x
1/4-y,3/4-z,1/2+x
3/4+x,1/4+y,1/2-z
3/4+x,3/4+y,-z
1/4+x,1/4+y,-z
1/4+x,3/4+y,1/2-z
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,+y
1/4-z,1/4-x,+y
1/4-z,3/4-x,1/2+y
3/4+y,1/4+z,1/2-x
3/4+y,3/4+z,-x
1/4+y,1/4+z,-x
1/4+y,3/4+z,1/2-x
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,+z
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1/2-z,1/4+x,3/4+y
y,3/4-z,3/4-x
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1/2+y,1/4-z,3/4-x
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1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
z,3/4-x,3/4-y
z,1/4-x,1/4-y
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3/4-y,+x,3/4-z
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1/4+x,-z,1/4+y
3/4+x,1/2-z,1/4+y
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1/4-z,1/2+y,3/4-x
1/4-z,+y,1/4-x
3/4-z,1/2+y,1/4-x
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3/4+y,-x,3/4+z
3/4-x,3/4-z,y
3/4-x,1/4-z,1/2+y
1/4-x,3/4-z,1/2+y
1/4-x,1/4-z,y
3/4+z,3/4+y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4-y,3/4-x,z
3/4-y,1/4-x,1/2+z
1/4-y,3/4-x,1/2+z
1/4-y,1/4-x,z
3/4+x,3/4+z,-y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4-z,3/4-y,x
3/4-z,1/4-y,1/2+x
1/4-z,3/4-y,1/2+x
1/4-z,1/4-y,x
3/4+y,3/4+x,-z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,-x,-y
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
y,z,x
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
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1/2-x,-y,1/2-z
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z,x,y
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
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-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 0.12500 0.12500 0.12500 1.00000 0.01720
O2 0.21960 0.21960 0.21960 1.00000 0.01720
O3 0.18220 0.18220 0.37190 1.00000 0.01720
D4 0.18380 0.18380 0.18380 0.50000 0.01480
D5 0.16180 0.16180 0.16180 0.50000 0.01480
D6 0.20460 0.20460 0.27000 0.50000 0.01480
D7 0.19690 0.19690 0.31330 0.50000 0.01480
D8 0.14140 0.14140 0.36760 0.50000 0.01480
D9 -0.16470 -0.02100 0.14830 0.50000 0.01480
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 23004
_database_code_amcsd 0013155
