#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/48/9014841.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_9014841
loop_
_publ_author_name
'Kirchner, M. T.'
'Boese, R.'
'Billups, W. E.'
'Norman, L. R.'
_publ_section_title
;
 Gas hydrate single-crystal structure analyses
 Sample: (C3H8)8(CH4)14.9(H2O)136, T = 163 K
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9407
_journal_page_last               9412
_journal_paper_doi               10.1021/ja049247c
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C2.878 H11.38 O5'
_chemical_name_mineral           Propane-ethanol-methane-hydrate
_space_group_IT_number           227
_symmetry_space_group_name_Hall  'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M   'F d -3 m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   17.1925
_cell_length_b                   17.1925
_cell_length_c                   17.1925
_cell_formula_units_Z            32
_cell_volume                     5081.795
_database_code_amcsd             0019154
_exptl_crystal_density_diffrn    1.318
_cod_original_cell_volume        5081.794
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'O5 H11.38 C2.878'
_cod_database_code               9014841
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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 0.37500 0.37500 0.37500 1.00000 0.03590
H1 0.34860 0.34860 0.34860 0.50000 0.05400
O2 0.28272 0.28272 0.28272 1.00000 0.03700
H2 0.31710 0.31710 0.31710 0.50000 0.05600
H3 0.29190 0.29190 0.24090 0.50000 0.05600
O3 0.31760 0.31760 0.12957 1.00000 0.03660
H4 0.30640 0.30640 0.17900 0.50000 0.05500
H5 0.33390 0.28150 0.10810 0.50000 0.05500
H6 0.35140 0.35140 0.12930 0.50000 0.05500
C1 0.16810 0.16810 0.16810 0.62000 0.31000
C2 0.07970 0.07970 0.07970 0.44000 0.27000
C3 0.12500 0.12500 0.12500 0.86000 0.18000
C4 0.25000 0.25000 0.50000 0.92500 0.05440
H11 0.21680 0.21680 0.53320 0.44000 0.05000
H12 0.19730 0.23260 0.48000 0.26000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019154
