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#$Date: 2016-02-20 00:53:41 +0000 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/12/2101261.cif $
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#
# 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_2101261
loop_
_publ_author_name
'van Eijck, B. P.'
'Mooij, W. T. M.'
'Kroon, J.'
_publ_section_title
;
 Attempted prediction of the crystal structures of six monosaccharides
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              99
_journal_page_last               103
_journal_paper_doi               10.1107/S0108768194009651
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C6 H12 O6'
_chemical_formula_sum            'C6 H12 O6'
_chemical_formula_weight         180.09
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   7.49
_cell_length_b                   7.78
_cell_length_c                   11.66
_cell_volume                     679.454
_cod_data_source_file            sh0057.cif
_cod_data_source_block           sh0057a
_cod_original_cell_volume        679.45
_cod_database_code               2101261
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 .356 .384 .280
C2 .248 .223 .310
C3 .061 .267 .353
C4 .063 .408 .446
C5 .167 .562 .397
C6 .176 .715 .479
O1 .542 .345 .270
O2 .232 .115 .209
O3 -.027 .114 .394
O4 .135 .352 .554
O5 .348 .515 .367
O6 .224 .868 .417
H(O1) .575 .263 .336
H(O2) .340 .036 .202
H(O3) .068 .020 .409
H(O4) .272 .368 .555
H(O6) .322 .839 .358
H(C1) .303 .439 .200
H(C2) .319 .155 .379
H(C3) -.013 .319 .280
H(C4) -.076 .450 .457
H(C5) .099 .604 .319
H(C61) .276 .687 .545
H(C62) .046 .731 .522