#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012941.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_2012941
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m483
_journal_page_last  m484
_publ_section_title
;
[Cd{C~2~(COO)~2~}(H~2~O)~3~](H~2~O), the first cadmium salt of
acetylenedicarboxylic acid
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Ruschewitz, Uwe'
  'Pantenburg, Ingo'
_chemical_name_common  'cadmium acetylenedicarboxylate tetrahydrate'
_chemical_formula_moiety  'C4 H6 Cd O7 , H2 O'
_chemical_formula_sum  'C4 H8 Cd O8'
_chemical_formula_iupac  '[Cd (C4 O4) (H2 O)3] , H2 O'
_chemical_formula_weight  296.50
_symmetry_cell_setting  'monoclinic'
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  6.8195(7)
_cell_length_b  7.9530(10)
_cell_length_c  16.387(2)
_cell_angle_alpha  90
_cell_angle_beta  99.811(8)
_cell_angle_gamma  90
_cell_volume  875.74(17)
_cell_formula_units_Z  4
_cell_measurement_temperature  170(2)
_exptl_crystal_density_diffrn  2.249
_diffrn_ambient_temperature  170(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 0.69040(2) 0.00390(2) 0.367930(10)
  0.01726(9) Uani d . 1 . . Cd
  C11 0.9654(4) 0.4366(3) 0.4840(2) 0.0183(5) Uani d . 1 . . C
  C12 0.8755(4) 0.2815(3) 0.4472(2) 0.0192(5) Uani d . 1 . . C
  O121 0.8372(3) 0.2717(2) 0.36923(11) 0.0245(4) Uani d . 1 . . O
  O122 0.8368(3) 0.1659(2) 0.49343(11) 0.0230(4) Uani d . 1 . . O
  C21 0.5167(4) -0.4423(3) 0.4791(2) 0.0205(6) Uani d . 1 . . C
  C22 0.5639(4) -0.2972(3) 0.4307(2) 0.0210(5) Uani d . 1 . . C
  O221 0.5180(3) -0.2977(3) 0.35428(12) 0.0298(5) Uani d . 1 . . O
  O222 0.6546(3) -0.1760(2) 0.47104(11) 0.0229(4) Uani d . 1 . . O
  O3 0.3880(3) 0.1224(3) 0.3695(2) 0.0240(4) Uani d . 1 . . O
  H31 0.371(5) 0.199(5) 0.343(2) 0.026(9) Uiso d . 1 . . H
  H32 0.371(6) 0.143(5) 0.411(3) 0.043(12) Uiso d . 1 . . H
  O4 0.9636(3) -0.1499(3) 0.34812(14) 0.0224(4) Uani d . 1 . . O
  H41 1.038(5) -0.159(4) 0.390(2) 0.031(9) Uiso d . 1 . . H
  H42 1.029(7) -0.121(6) 0.316(3) 0.07(2) Uiso d . 1 . . H
  O5 0.5837(3) 0.0220(3) 0.22886(12) 0.0234(4) Uani d . 1 . . O
  H51 0.585(5) 0.108(6) 0.206(2) 0.046(12) Uiso d . 1 . . H
  H52 0.625(5) -0.053(5) 0.198(2) 0.040(11) Uiso d . 1 . . H
  O6 1.1559(4) -0.0807(3) 0.22012(13) 0.0255(5) Uani d . 1 . . O
  H61 1.092(6) 0.012(5) 0.196(3) 0.047(11) Uiso d . 1 . . H
  H62 1.256(7) -0.052(6) 0.236(3) 0.06(2) Uiso d . 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 0.02422(13) 0.01310(11) 0.01410(11) -0.00283(8) 0.00228(7) -0.00024(7)
  C11 0.0200(14) 0.0171(11) 0.0170(13) -0.0003(9) 0.0013(10) 0.0014(9)
  C12 0.0199(13) 0.0157(12) 0.0212(13) -0.0008(10) 0.0016(10) -0.0020(10)
  O121 0.0379(11) 0.0186(9) 0.0166(10) -0.0096(8) 0.0037(8) -0.0022(7)
  O122 0.0310(11) 0.0163(9) 0.0200(9) -0.0064(8) -0.0007(8) 0.0026(7)
  C21 0.0232(14) 0.0174(12) 0.0220(14) -0.0007(10) 0.0073(11) 0.0000(9)
  C22 0.0240(13) 0.0153(12) 0.0257(14) 0.0015(10) 0.0100(11) 0.0025(10)
  O221 0.0450(12) 0.0249(10) 0.0192(10) -0.0085(9) 0.0045(9) 0.0039(8)
  O222 0.0338(11) 0.0146(8) 0.0221(10) -0.0061(8) 0.0096(8) -0.0006(7)
  O3 0.0320(12) 0.0218(11) 0.0185(11) 0.0039(8) 0.0053(9) -0.0001(9)
  O4 0.0261(11) 0.0231(10) 0.0175(10) 0.0017(8) 0.0022(9) 0.0024(8)
  O5 0.0378(12) 0.0182(10) 0.0146(9) 0.0020(9) 0.0057(8) 0.0002(8)
  O6 0.0255(12) 0.0265(11) 0.0231(11) -0.0020(9) 0.0001(9) 0.0006(9)
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 O222 . 2.259(2) yes
  Cd1 O3 . 2.272(2) yes
  Cd1 O5 . 2.276(2) yes
  Cd1 O4 . 2.298(2) yes
  Cd1 O121 . 2.352(2) yes
  Cd1 O122 . 2.487(2) yes
  Cd1 O221 . 2.664(2) yes
  C11 C11 3_766 1.197(5) yes
  C11 C12 . 1.461(3) yes
  C12 O122 . 1.247(3) yes
  C12 O121 . 1.262(3) yes
  C21 C21 3_646 1.189(5) yes
  C21 C22 . 1.468(4) yes
  C22 O221 . 1.237(3) yes
  C22 O222 . 1.269(3) yes
  O3 H31 . 0.75(4) no
  O3 H32 . 0.72(4) no
  O4 H41 . 0.78(4) no
  O4 H42 . 0.77(5) no
  O5 H51 . 0.78(4) no
  O5 H52 . 0.86(4) no
  O6 H61 . 0.91(4) no
  O6 H62 . 0.73(5) no