data_2013153
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m30
_journal_page_last  m32
_publ_section_title
;
A new polymeric phase of zinc(II) oxydiacetate
;
loop_
_publ_author_name
  'Baggio, Ricardo'
  "Garland, Mar\'ia Teresa"
  'Perec, Mireille'
_chemical_formula_moiety  'C4 H8 O7 Zn , H2 O'
_chemical_formula_sum  'C4 H10 O8 Zn'
_chemical_formula_iupac  '[Zn (C4 H4 O5) (H2 O)2] , H2 O'
_chemical_formula_weight  251.49
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  7.1320(10)
_cell_length_b  10.3750(10)
_cell_length_c  11.1000(10)
_cell_angle_alpha  90
_cell_angle_beta  91.350(10)
_cell_angle_gamma  90
_cell_volume  821.10(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  2.034
_diffrn_ambient_temperature  296(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
  Zn1 0.07282(3) 0.10474(2) 0.80326(2) 0.02219(10) Uani d . 1 . . Zn
  O1 0.29383(19) 0.21703(13) 0.73715(13) 0.0255(3) Uani d . 1 . . O
  O2 0.4020(2) 0.41137(13) 0.69579(13) 0.0272(3) Uani d . 1 . . O
  O3 -0.0164(2) 0.29841(14) 0.81713(17) 0.0427(5) Uani d . 1 . . O
  O4 -0.4139(2) 0.20623(14) 0.97437(14) 0.0328(4) Uani d . 1 . . O
  O5 -0.1852(2) 0.09755(12) 0.88741(14) 0.0265(3) Uani d . 1 . . O
  O1W 0.2287(2) 0.11133(15) 0.96890(15) 0.0284(3) Uani d . 1 . . O
  H1WA 0.331(4) 0.133(2) 0.968(2) 0.033(7) Uiso d . 1 . . H
  H1WB 0.223(4) 0.052(3) 1.005(2) 0.031(7) Uiso d . 1 . . H
  O2W -0.0305(3) 0.09360(16) 0.62702(16) 0.0345(4) Uani d . 1 . . O
  H2WA -0.143(4) 0.103(2) 0.616(2) 0.033(8) Uiso d . 1 . . H
  H2WB 0.005(4) 0.143(3) 0.588(2) 0.040(9) Uiso d . 1 . . H
  O3W 0.6081(3) 0.16318(19) 0.59656(18) 0.0417(4) Uani d . 1 . . O
  H3WA 0.514(6) 0.173(4) 0.651(4) 0.104(14) Uiso d . 1 . . H
  H3WB 0.616(4) 0.224(3) 0.568(2) 0.034(8) Uiso d . 1 . . H
  C1 0.2782(3) 0.33781(19) 0.73514(16) 0.0219(4) Uani d . 1 . . C
  C2 0.1013(3) 0.39856(17) 0.7822(2) 0.0288(5) Uani d . 1 . . C
  H2A 0.1312 0.4539 0.8504 0.035 Uiso calc R 1 . . H
  H2B 0.0404 0.4501 0.7198 0.035 Uiso calc R 1 . . H
  C3 -0.1900(3) 0.32654(19) 0.8696(2) 0.0278(4) Uani d . 1 . . C
  H3A -0.2750 0.3653 0.8105 0.033 Uiso calc R 1 . . H
  H3B -0.1722 0.3864 0.9361 0.033 Uiso calc R 1 . . H
  C4 -0.2699(3) 0.20088(19) 0.91443(17) 0.0232(4) 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
  Zn1 0.02146(15) 0.01476(14) 0.03072(16) 0.00053(8) 0.00870(10) 0.00052(8)
  O1 0.0246(7) 0.0159(7) 0.0365(8) 0.0003(5) 0.0095(6) 0.0024(6)
  O2 0.0259(7) 0.0175(7) 0.0387(9) -0.0046(5) 0.0096(6) 0.0019(6)
  O3 0.0350(9) 0.0151(7) 0.0795(12) 0.0003(6) 0.0343(8) 0.0037(7)
  O4 0.0211(7) 0.0364(9) 0.0413(9) -0.0013(6) 0.0123(6) -0.0056(7)
  O5 0.0256(7) 0.0196(7) 0.0348(8) 0.0007(5) 0.0115(6) 0.0026(6)
  O1W 0.0262(9) 0.0247(8) 0.0343(9) -0.0063(7) 0.0028(6) 0.0067(7)
  O2W 0.0348(10) 0.0352(9) 0.0336(9) -0.0040(7) 0.0036(7) 0.0074(7)
  O3W 0.0365(10) 0.0377(11) 0.0515(11) 0.0039(8) 0.0131(8) 0.0110(9)
  C1 0.0239(9) 0.0201(10) 0.0216(9) -0.0010(8) 0.0013(7) 0.0005(7)
  C2 0.0296(11) 0.0142(10) 0.0430(13) -0.0016(8) 0.0124(9) 0.0021(8)
  C3 0.0229(10) 0.0211(10) 0.0397(12) 0.0061(8) 0.0089(8) -0.0009(9)
  C4 0.0186(9) 0.0258(10) 0.0250(10) -0.0009(8) 0.0007(7) -0.0011(8)
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
  Zn1 O2 2_546 2.0143(14) Y
  Zn1 O2W . 2.0775(18) Y
  Zn1 O5 . 2.0848(14) Y
  Zn1 O1 . 2.1058(13) Y
  Zn1 O3 . 2.1143(15) Y
  Zn1 O1W . 2.1272(17) Y
  O1 C1 . 1.258(2) Y
  O2 C1 . 1.254(2) Y
  O3 C2 . 1.396(2) Y
  O3 C3 . 1.412(2) Y
  O4 C4 . 1.238(2) Y
  O5 C4 . 1.270(2) Y
  O1W H1WA . 0.77(3) ?
  O1W H1WB . 0.74(3) ?
  O2W H2WA . 0.82(3) ?
  O2W H2WB . 0.73(3) ?
  O3W H3WA . 0.92(5) ?
  O3W H3WB . 0.71(3) ?
  C1 C2 . 1.514(3) ?
  C2 H2A . 0.9700 ?
  C2 H2B . 0.9700 ?
  C3 C4 . 1.511(3) ?
  C3 H3A . 0.9700 ?
  C3 H3B . 0.9700 ?