data_2200024
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m14
_journal_page_last  m16
_publ_section_title
;
A rhombohedral polymorph of aqua(malonato)cadmium(II) hydrate
;
loop_
_publ_author_name
  'Naumov, Panc\<e'
  'Ristova, Mirjana'
  'S\<optrajanov, Bojan'
  'Kim, Moon-Jib'
  'Lee, Han-Jun'
  'Ng, Seik Weng'
_chemical_formula_moiety  '(C3 H2 O4), Cd, 2(H2 O)'
_chemical_formula_sum  'C3 H6 Cd O6'
_chemical_formula_iupac  '[Cd (C3 H2 O4) (H2 O)], H2 O'
_chemical_formula_weight  250.48
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'R -3'
_symmetry_space_group_name_Hall  '-R 3'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  'x+2/3, y+1/3, z+1/3'
  '-y+2/3, x-y+1/3, z+1/3'
  '-x+y+2/3, -x+1/3, z+1/3'
  'x+1/3, y+2/3, z+2/3'
  '-y+1/3, x-y+2/3, z+2/3'
  '-x+y+1/3, -x+2/3, z+2/3'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
  '-x+2/3, -y+1/3, -z+1/3'
  'y+2/3, -x+y+1/3, -z+1/3'
  'x-y+2/3, x+1/3, -z+1/3'
  '-x+1/3, -y+2/3, -z+2/3'
  'y+1/3, -x+y+2/3, -z+2/3'
  'x-y+1/3, x+2/3, -z+2/3'
_cell_length_a  17.0355(9)
_cell_length_b  17.0355(9)
_cell_length_c  12.3934(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  3114.8(3)
_cell_formula_units_Z  18
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  2.404
_diffrn_ambient_temperature  298(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
  Cd1  .66521(2)  .06516(2)  .34972(2)  .0236(2) Uani d . 1 . . Cd
  O1  .5620(2)  .1044(2)  .2934(2)  .0290(10)
  Uani d . 1 . . O
  O2  .4925(2)  .1416(2)  .1738(3)  .0290(10)
  Uani d . 1 . . O
  O3  .6968(2)  .0765(2)  .1689(3)  .0310(10)
  Uani d . 1 . . O
  O4  .6834(2)  .1054(3)  -.0001(3)  .0340(10)
  Uani d . 1 . . O
  O1w  .7785(2)  .0309(2)  .3608(2)  .0300(10)
  Uani d . 1 . . O
  O2w  .7282(4)  -.1284(3)  .4546(3)  .0630(10)
  Uani d . 1 . . O
  C1  .5606(3)  .1388(3)  .2041(3)  .0220(10)
  Uani d . 1 . . C
  C2  .6438(3)  .1806(3)  .1325(4)  .0280(10)
  Uani d . 1 . . C
  C3  .6763(3)  .1167(3)  .0984(3)  .0250(10)
  Uani d . 1 . . C
  H1w1  .7691  -.0144  .3999  .080 Uiso d . 1 . . H
  H1w2  .7939  .0226  .2981  .080 Uiso d . 1 . . H
  H2w1  .7434  -.1582  .4121  .080 Uiso d . 1 . . H
  H2w2  .7528  -.1244  .5161  .080 Uiso d . 1 . . H
  H2a  .6305  .2043  .0683  .034 Uiso calc R 1 . . H
  H2b  .6926  .2313  .1705  .034 Uiso calc R 1 . . H
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
  Cd1  .0294(2)  .0246(2)  .0190(2)  .0151(2)  -.00240(10)
  -.00020(10)
  O1  .029(2)  .038(2)  .024(2)  .021(2)  .0030(10)
  .0050(10)
  O2  .026(2)  .041(2)  .024(2)  .021(2)  .0010(10)
  .0000(10)
  O3  .039(2)  .040(2)  .023(2)  .027(2)  .0000(10)
  .0010(10)
  O4  .042(2)  .047(2)  .022(2)  .029(2)  .0070(10)
  .005(2)
  O1w  .038(2)  .032(2)  .024(2)  .022(2)  -.0010(10)
  -.0030(10)
  O2w  .117(4)  .062(3)  .032(2)  .061(3)  .011(2)  .009(2)
  C1  .025(2)  .020(2)  .021(2)  .012(2)  -.002(2)  -.006(2)
  C2  .027(2)  .025(2)  .032(2)  .013(2)  .010(2)  .008(2)
  C3  .018(2)  .027(2)  .025(2)  .009(2)  .003(2)  .002(2)
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
  Cd1 O1 . 2.280(3) yes
  Cd1 O1 18_545 2.543(3) yes
  Cd1 O2 18_545 2.302(3) yes
  Cd1 O3 . 2.290(3) yes
  Cd1 O3 5_545 2.527(3) yes
  Cd1 O4 5_545 2.323(4) yes
  Cd1 O1w . 2.283(3) yes
  O1 C1 . 1.258(5) no
  O2 C1 . 1.244(5) no
  O3 C3 . 1.263(5) no
  O4 C3 . 1.252(5) no
  C1 C2 . 1.514(6) no
  C2 C3 . 1.508(6) no
  O1w H1w1 .  .855 no
  O1w H1w2 .  .855 no
  O2w H2w1 .  .857 no
  O2w H2w2 .  .856 no
  C2 H2a .  .970 no
  C2 H2b .  .970 no