#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006557.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_2006557
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  1422
_journal_page_last  1424
_publ_section_title
;
Diaquabis(dimethyl 3-oxopentanedioato-O^1^,O^3^)zinc(II)
;
loop_
_publ_author_name
  'John Fawcett'
  'Raymond D. W. Kemmitt'
  'David R. Russell'
  'Kuldip Singh'
_chemical_formula_moiety  '(C7H9O5)2 (H2O)2 Zn'
_chemical_formula_sum  'C14 H22 O12 Zn'
_chemical_formula_structural  'Zn{CH3OC(O)CH2C(O)CHC(O)OCH3}2(H2O)2'
_chemical_formula_iupac  '[Zn (C7 H9 O5)2 (H2 O)2]'
_chemical_formula_weight  447.69
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  4.939(2)
_cell_length_b  20.110(6)
_cell_length_c  10.003(3)
_cell_angle_alpha  90.00
_cell_angle_beta  98.85(2)
_cell_angle_gamma  90.00
_cell_volume  981.7(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.515
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .034
_refine_ls_wR_factor_obs  .081
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Zn 0 0 0  .0305(2) Uani d S 1 . Zn
  O1  .1113(7)  -.20833(12)  -.4191(3)  .0671(8) Uani d . 1 . O
  O2  -.1124(6)  -.17403(13)  -.2557(3)  .0643(8) Uani d . 1 . O
  O3  .1932(4)  -.03891(11)  -.1458(2)  .0345(5) Uani d . 1 . O
  O4  -.2321(4)  .05893(10)  -.1455(2)  .0353(5) Uani d . 1 . O
  O5  -.4742(5)  .07375(12)  -.3510(2)  .0445(6) Uani d . 1 . O
  O6  .2876(4)  .08217(11)  .0426(2)  .0377(5) Uani d . 1 . O
  H6A  .4464(4)  .09126(11)  .0612(2)  .045 Uiso d R 1 . H
  H6B  .2292(4)  .10806(11)  .1065(2)  .045 Uiso d R 1 . H
  C1  -.0154(13)  -.2730(2)  -.4155(6)  .104(2) Uani d . 1 . C
  H1A  .0490(13)  -.3013(2)  -.4812(6)  .125 Uiso d R 1 . H
  H1B  .0314(13)  -.2922(2)  -.3271(6)  .125 Uiso d R 1 . H
  H1C  -.2108(13)  -.2684(2)  -.4367(6)  .125 Uiso d R 1 . H
  C2  .0427(7)  -.1635(2)  -.3339(3)  .0405(8) Uani d . 1 . C
  C3  .1857(7)  -.0987(2)  -.3502(3)  .0376(7) Uani d . 1 . C
  H3A  .3789(7)  -.1036(2)  -.3205(3)  .045 Uiso d R 1 . H
  H3B  .1584(7)  -.0865(2)  -.4440(3)  .045 Uiso d R 1 . H
  C4  .0749(6)  -.0445(2)  -.2694(3)  .0306(7) Uani d . 1 . C
  C5  -.1453(6)  -.0087(2)  -.3312(3)  .0331(7) Uani d . 1 . C
  H5  -.2180(6)  -.0144(2)  -.4300(3)  .040 Uiso d R 1 . H
  C6  -.2773(6)  .0421(2)  -.2661(3)  .0316(7) Uani d . 1 . C
  C7  -.6237(8)  .1246(2)  -.2945(4)  .0535(10) Uani d . 1 . C
  H7A  -.7572(8)  .1432(2)  -.3644(4)  .064 Uiso d R 1 . H
  H7B  -.7149(8)  .1060(2)  -.2250(4)  .064 Uiso d R 1 . H
  H7C  -.4999(8)  .1588(2)  -.2565(4)  .064 Uiso d 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
  Zn  .0307(3)  .0394(3)  .0209(2)  .0054(3)  .0025(2)  -.0032(2)
  O1  .101(2)  .0413(14)  .065(2)  -.012(2)  .033(2)  -.0189(14)
  O2  .082(2)  .047(2)  .071(2)  -.0116(14)  .037(2)  -.0034(13)
  O3  .0303(11)  .0479(13)  .0250(10)  .0051(10)  .0040(9)  -.0083(9)
  O4  .0384(12)  .0408(12)  .0252(11)  .0055(10)  -.0001(9)  -.0025(9)
  O5  .0488(14)  .0549(14)  .0278(11)  .0125(12)  -.0009(10)  .0049(11)
  O6  .0304(12)  .0467(13)  .0361(11)  -.0003(10)  .0060(9)  -.0043(10)
  C1  .162(6)  .045(2)  .113(4)  -.031(3)  .048(4)  -.024(3)
  C2  .052(2)  .040(2)  .030(2)  .004(2)  .006(2)  -.0009(14)
  C3  .043(2)  .044(2)  .0281(15)  -.001(2)  .0108(14)  -.0060(14)
  C4  .032(2)  .035(2)  .0268(14)  -.0061(14)  .0111(12)  -.0034(13)
  C5  .038(2)  .038(2)  .0231(13)  -.0049(15)  .0032(12)  -.0015(13)
  C6  .030(2)  .039(2)  .0249(15)  -.0035(14)  .0008(12)  .0057(13)
  C7  .053(2)  .059(2)  .046(2)  .017(2)  -.002(2)  .004(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
  Zn O3 . 2.019(2) y
  Zn O3 3 2.019(2) ?
  Zn O4 3 2.079(2) ?
  Zn O4 . 2.079(2) y
  Zn O6 . 2.178(2) y
  Zn O6 3 2.178(2) ?
  O1 C2 . 1.320(4) y
  O1 C1 . 1.446(5) y
  O2 C2 . 1.196(4) y
  O3 C4 . 1.289(3) y
  O4 C6 . 1.240(3) y
  O5 C6 . 1.349(4) y
  O5 C7 . 1.428(4) y
  O6 O2 3 3.045(4) y
  O6 O3 3_655 2.754(3) y
  C2 C3 . 1.502(5) ?
  C3 C4 . 1.509(4) ?
  C4 C5 . 1.370(4) ?
  C5 C6 . 1.422(4) ?