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#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/02/2000224.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_2000224
loop_
_publ_author_name
'Kopf, J.'
'Morf, M.'
'Zimmer, B.'
'Bischoff, M.'
'K\"oll, P.'
_publ_section_title
;Structure of racemic perseitol
 (<small>D</small>,<small>L</small>-<i>glycero</i>-<small>D</small>,<small>L</small>-<i>galacto</i>-heptitol)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2186
_journal_page_last               2188
_journal_paper_doi               10.1107/S0108270191003724
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C7 H16 O7'
_chemical_formula_weight         212.20
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.888(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.8880(10)
_cell_length_b                   4.8580(10)
_cell_length_c                   9.2210(10)
_cell_volume                     921.8(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54051
_exptl_absorpt_coefficient_mu    1.15
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             456
_cod_data_source_file            ab0193.cif
_cod_data_source_block           ab0193a
_cod_database_code               2000224
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .04670(10) .3342(4) .5828(2) .0450(5)
O(2) .10520(10) .8541(3) .8568(2) .0287(4)
O(3) .1709 .3336(3) .8951 .0271(4)
O(4) .23020(10) .8524(3) .6653(2) .0240(3)
O(5) .29540(10) .3312(3) .67870(10) .0278(4)
O(6) .35340(10) .8551(3) .9515(2) .0280(4)
O(7) .42160(10) .3363(3) .9928(2) .0323(4)
C(1) .04570(10) .5045(5) .7067(3) .0298(5)
C(2) .10790(10) .6725(4) .7359(3) .0228(4)
C(3) .16900(10) .4949(3) .7643(3) .0200(4)
C(4) .23120(10) .6667(3) .7860(3) .0196(3)
C(5) .29270(10) .4922(3) .8070(3) .0205(4)
C(6) .35460(10) .6661(4) .8330(3) .0236(4)
C(7) .41630(10) .4958(5) .8607(3) .0307(5)
H(11) .0400(10) .3960(10) .7950(10) .0330(10)
H(12) .0040(10) .6280(10) .6900(10) .0470(10)
H(2) .1100(10) .7790(10) .6480(10) .0310(10)
H(3) .1690(10) .3770(10) .6820(10) .0240(10)
H(4) .2340(10) .7760(10) .8770(10) .0430(10)
H(5) .2920(10) .3760(10) .8930(10) .0240(10)
H(6) .3580(10) .7700(10) .7480(10) .0290(10)
H(71) .4550(10) .6140(10) .8720(10) .0490(10)
H(72) .4210(10) .3700(10) .7750(10) .0520(10)
H(10) .0070(10) .2770(10) .5440(10) .0520(10)
H(20) .0940(10) .7590(10) .9330(10) .0510(10)
H(30) .1470(10) .1720(10) .8750(10) .0500(10)
H(40) .2180(10) .7550(10) .5820(10) .0500(10)
H(50) .2730(10) .1760(10) .6790(10) .0510(10)
H(60) .3400(10) .7560(10) 1.0240(10) .0520(10)
H(70) .3970(10) .1810(10) .9740(10) .0510(10)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 22811428