#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101022.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8101022
loop_
_publ_author_name
'Zheng, Yue-Qing'
'Kong, Zu-Ping'
'Lin, Jian-Li'
_publ_section_title
;
Refinement of the crystal structure of sodium hydrogen maleate trihydrate, 
NaH(C₄H₂O₄) · 3H₂O, at room  temperature
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              355
_journal_page_last               356
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'Na(C4 H3 O4) . 3H2 O'
_chemical_formula_sum            'C4 H9 Na O7'
_chemical_formula_weight         192.10
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.170(10)
_cell_angle_beta                 91.550(10)
_cell_angle_gamma                100.200(10)
_cell_formula_units_Z            2
_cell_length_a                   5.9560(10)
_cell_length_b                   6.3920(10)
_cell_length_c                   11.2300(10)
_cell_measurement_temperature    293(2)
_cell_volume                     406.86(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.568
_cod_database_code               8101022
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na Na 0.25364(11) 0.03707(10) 0.42647(5) 0.0331(2) Uani 1 d . . .
O1 O 0.4448(2) -0.1399(2) 0.25839(10) 0.0404(3) Uani 1 d . . .
O2 O 0.6207(2) -0.2150(2) 0.08892(11) 0.0376(3) Uani 1 d . . .
C1 C 0.4369(3) -0.1890(2) 0.14628(14) 0.0293(3) Uani 1 d . . .
C2 C 0.2143(3) -0.2172(3) 0.07538(15) 0.0339(4) Uani 1 d . . .
C3 C 0.1607(3) -0.2661(3) -0.04514(15) 0.0346(4) Uani 1 d . . .
C4 C 0.3067(3) -0.3107(2) -0.15180(14) 0.0293(3) Uani 1 d . . .
O3 O 0.2085(2) -0.3593(2) -0.25690(10) 0.0410(3) Uani 1 d . . .
O4 O 0.5195(2) -0.2978(2) -0.13201(10) 0.0369(3) Uani 1 d . . .
O5 O 0.1292(2) 0.1718(2) 0.62989(11) 0.0386(3) Uani 1 d . . .
O6 O 0.2242(2) 0.3376(2) 0.33969(11) 0.0385(3) Uani 1 d . . .
O7 O 0.3514(2) -0.2468(2) 0.51489(12) 0.0373(3) Uani 1 d . . .
H H 0.590(4) -0.245(4) -0.003(2) 0.067(7) Uiso 1 d . . .
H2 H 0.094(4) -0.208(3) 0.1248(18) 0.048(6) Uiso 1 d . . .
H3 H 0.007(4) -0.278(3) -0.071(2) 0.055(6) Uiso 1 d . . .
H4 H 0.231(5) 0.147(4) 0.674(2) 0.075(8) Uiso 1 d . . .
H5 H 0.134(4) 0.305(4) 0.657(2) 0.062(7) Uiso 1 d . . .
H6 H 0.083(6) 0.341(5) 0.308(2) 0.085(9) Uiso 1 d . . .
H7 H 0.306(4) 0.337(4) 0.285(2) 0.054(7) Uiso 1 d . . .
H8 H 0.312(5) -0.267(4) 0.583(2) 0.069(8) Uiso 1 d . . .
H9 H 0.325(4) -0.362(4) 0.462(2) 0.053(7) Uiso 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na O1 2.3801(13) . ?
Na O6 2.3868(15) . ?
Na O5 2.4111(15) 2_556 ?
Na O7 2.4174(14) . ?
Na O5 2.4215(14) . ?
Na O7 2.4763(15) 2_656 ?
Na Na 3.4897(14) 2_656 ?
Na Na 3.4967(13) 2_556 ?
O1 C1 1.2182(18) . ?
O2 C1 1.300(2) . ?
O2 H 1.00(2) . ?
C1 C2 1.487(2) . ?
C2 C3 1.329(2) . ?
C2 H2 0.92(2) . ?
C3 C4 1.500(2) . ?
C3 H3 0.94(2) . ?
C4 O3 1.2450(19) . ?
C4 O4 1.266(2) . ?
O4 H 1.44(2) . ?
O5 Na 2.4111(15) 2_556 ?
O5 H4 0.83(3) . ?
O5 H5 0.83(3) . ?
O6 H6 0.91(3) . ?
O6 H7 0.79(2) . ?
O7 Na 2.4763(15) 2_656 ?
O7 H8 0.84(3) . ?
O7 H9 0.81(3) . ?
