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#$Date: 2022-09-28 16:56:03 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/09/2000902.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_2000902
loop_
_publ_author_name
'Kalsbeek, N.'
_publ_section_title
;
 Structures of a partially deuterated sodium trihydrogen dimalonate and
 sodium hydrogen malonate (a reinvestigation) at 120 K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              878
_journal_page_last               883
_journal_paper_doi               10.1107/S0108270191012489
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'Na1,C3 H3 O4,C3 H4 O4'
_chemical_formula_sum            'C6 H7 Na O8'
_chemical_formula_weight         230.11
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.484(2)
_cell_length_b                   6.859(2)
_cell_length_c                   14.950(5)
_cell_volume                     870.0(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.1951
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_F_000             472
_cod_data_source_file            ab0248.cif
_cod_data_source_block           ab0248a
_cod_original_cell_volume        870.0(7)
_cod_original_formula_sum        'C6 H7 Na1 O8'
_cod_database_code               2000902
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z+1/2
4 -x,y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 -x+1/2,y+1/2,z+1/2
8 x,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na .67064(8) .25000 .62182(4) .01340(10)
O(1a) .77386(15) .25000 .35539(9) .0271(4)
O(2a) .59347(15) .25000 .46464(8) .0219(4)
O(3a) .27791(12) .08871(16) .36109(6) .0234(3)
C(1a) .6285(2) .25000 .38589(12) .0166(4)
C(2a) .50952(19) .25000 .31045(11) .0181(4)
C(3a) .3458(2) .25000 .34553(11) .0162(4)
H(1a) .847(3) .305(4) .401(2) .025
H(2a) .528(2) .366(2) .2750(10) .032(5)
O(1b) .15641(15) .25000 .71541(8) .0237(4)
O(2b) .40660(14) .25000 .67516(8) .0222(4)
O(3b) .01283(17) .1895(3) .45475(10) .0156(4)
O(4b) -.05591(14) .25000 .59645(8) .0151(3)
C(1b) .2681(2) .25000 .65425(11) .0144(4)
C(2b) .21845(19) .25000 .55786(11) .0155(4)
C(3b) .0439(2) .25000 .53638(11) .0210(4)
H(1b) .061(3) .279(7) .687(2) .043(9)
H(2b) .268(2) .137(2) .5280(10) .024(4)
H(3b) .162(5) .122(7) .391(3) .062(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1a) O(1a) 1.315(2)
C(1a) O(2a) 1.214(2)
C(3a) O(3a) 1.2690(10)
C(1a) C(2a) 1.513(2)
C(2a) C(3a) 1.485(2)
C(1b) O(1b) 1.317(2)
C(1b) O(2b) 1.216(2)
C(3b) O(3b) 1.316(2)
C(3b) O(4b) 1.234(2)
C(1b) C(2b) 1.501(2)
C(2b) C(3b) 1.515(2)
