data_2014311
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2006
_journal_volume  62
_journal_page_first  m7
_journal_page_last  m9
_publ_section_title
;
Poly[tetraaqua-\m~3~-malonato-malonatobarium(II)zinc(II)]
;
loop_
_publ_author_name
  'Guo Ming-Lin'
  'Guo Chen-Hu'
_chemical_formula_moiety  'C6 H12 Ba O12 Zn'
_chemical_formula_sum  'C6 H12 Ba O12 Zn'
_chemical_formula_iupac  '[Ba Zn (C3 H2 O4)2 (H2 O)4]'
_chemical_formula_weight  478.87
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z'
  'x+1/2, -y, -z+1/2'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z'
  '-x-1/2, y, z-1/2'
  'x, -y-1/2, z-1/2'
_cell_length_a  19.014(3)
_cell_length_b  6.8434(10)
_cell_length_c  9.4203(14)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1225.8(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  294(2)
_exptl_crystal_density_diffrn  2.595
_diffrn_ambient_temperature  294(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Ba1 0.2500 0.2500 0.52818(2) 0.01638(9) Uani d S 1 . . Ba
  Zn1 0.5000 0.5000 0.5000 0.01937(12) Uani d S 1 . . Zn
  O1 0.54011(10) 0.2908(3) 0.0985(2) 0.0197(5) Uani d . 1 . . O
  O2 0.54437(9) 0.4342(3) 0.3092(2) 0.0196(5) Uani d . 1 . . O
  O3 0.40616(9) 0.3862(3) 0.4356(2) 0.0189(4) Uani d . 1 . . O
  O4 0.32197(10) 0.3454(3) 0.2774(2) 0.0258(5) Uani d . 1 . . O
  O5 0.30956(10) 0.5905(3) 0.6479(2) 0.0250(5) Uani d . 1 . . O
  H5B 0.2910 0.6093 0.7286 0.037 Uiso d R 1 . . H
  H5A 0.3535 0.5680 0.6479 0.037 Uiso d R 1 . . H
  O6 0.31906(10) -0.1026(3) 0.4483(2) 0.0262(5) Uani d . 1 . . O
  H6A 0.3598 -0.1248 0.4144 0.039 Uiso d R 1 . . H
  H6B 0.3037 -0.1871 0.5071 0.039 Uiso d R 1 . . H
  C1 0.51063(14) 0.3776(4) 0.1993(3) 0.0148(6) Uani d . 1 . . C
  C2 0.43322(13) 0.4256(4) 0.1853(3) 0.0150(6) Uani d . 1 . . C
  H2A 0.4295 0.5640 0.1643 0.018 Uiso calc R 1 . . H
  H2B 0.4155 0.3560 0.1030 0.018 Uiso calc R 1 . . H
  C3 0.38439(14) 0.3825(4) 0.3079(3) 0.0158(6) Uani d . 1 . . C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Ba1 0.01577(14) 0.02050(13) 0.01286(13) 0.00297(11) 0.000 0.000
  Zn1 0.0121(2) 0.0321(3) 0.0138(2) -0.0028(2) -0.00031(19) -0.0055(2)
  O1 0.0170(10) 0.0264(11) 0.0158(11) -0.0002(8) 0.0039(8) -0.0065(8)
  O2 0.0113(10) 0.0313(12) 0.0161(11) -0.0002(8) 0.0000(8) -0.0062(9)
  O3 0.0152(10) 0.0280(11) 0.0136(10) -0.0049(9) -0.0013(9) 0.0007(9)
  O4 0.0126(10) 0.0461(14) 0.0187(11) -0.0096(10) -0.0007(9) 0.0006(11)
  O5 0.0167(10) 0.0325(12) 0.0257(12) 0.0018(9) 0.0010(9) 0.0016(10)
  O6 0.0196(11) 0.0285(12) 0.0304(13) 0.0027(10) 0.0049(10) 0.0053(10)
  C1 0.0168(14) 0.0125(12) 0.0152(15) -0.0027(12) 0.0008(12) 0.0032(11)
  C2 0.0131(14) 0.0186(14) 0.0135(15) -0.0015(11) -0.0005(11) 0.0000(11)
  C3 0.0151(14) 0.0136(13) 0.0187(16) -0.0008(12) 0.0003(11) 0.0019(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ba1 O4 . 2.807(2) y
  Ba1 O4 8_566 2.795(2) y
  Ba1 O5 . 2.825(2) y
  Ba1 O6 . 2.848(2) y
  Zn1 O1 4_655 2.3248(18) y
  Zn1 O2 . 2.0364(19) y
  Zn1 O3 . 2.0391(18) y
  O1 C1 . 1.252(3) ?
  O2 C1 . 1.277(3) ?
  O3 C3 . 1.272(3) ?
  O4 C3 . 1.247(3) ?
  O5 H5B . 0.85 ?
  O5 H5A . 0.85 ?
  O6 H6A . 0.85 ?
  O6 H6B . 0.85 ?
  C1 C2 . 1.514(4) ?
  C2 C3 . 1.511(4) ?
  C2 H2A . 0.97 ?
  C2 H2B . 0.97 ?