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#$Date: 2016-02-20 01:53:41 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/12/2101262.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_2101262
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                   6.05
_cell_length_b                   9.35
_cell_length_c                   11.87
_cell_volume                     671.456
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_F_000             286
_cod_data_source_file            sh0057.cif
_cod_data_source_block           sh0057b
_cod_original_cell_volume        671.46
_cod_database_code               2101262
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 .639 .251 .145
C2 .427 .281 .211
C3 .266 .378 .147
C4 .374 .501 .083
C5 .579 .452 .018
C6 .704 .579 -.033
O1 .816 .214 .219
O2 .315 0.147 .232
O3 .110 0.436 .227
O4 .215 0.559 .005
O5 .732 0.372 .088
O6 .800 0.673 .050
H(O1) .819 0.106 .232
H(O2) .250 .147 .312
H(O3) -.026 .370 .224
H(O4) .063 .564 .043
H(O6) .776 .779 .027
H(C1) .606 .165 .083
H(C2) .473 .334 .290
H(C3) .179 .311 .086
H(C4) .423 .583 .144
H(C5) .525 .383 -.051
H(C61) .589 .637 -.088
H(C62) .833 .535 -.089
