#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006874.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_2006874
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_publ_section_title
;
Disodium Bis(malonato)cuprate(II) Dihydrate
;
loop_
_publ_author_name
  'Barnes, John C.  '
  'Weakley, Timothy J.R.'
_chemical_formula_moiety  'Na2,  C6 H4 Cu1 O8 , 2(H2 O)'
_chemical_formula_sum            'C6 H8 Cu Na2 O10'
_[local]_cod_chemical_formula_sum_orig 'C6 H8 Cu1 Na2 O10'
_chemical_formula_weight  349.6
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '1/2+x,1/2-y,  -z'
  '  -x,1/2+y,1/2-z'
  '1/2-x,  -y,1/2+z'
  '  -x,  -y,  -z'
  '1/2-x,1/2+y,  +z'
  '  +x,1/2-y,1/2+z'
  '1/2+x,  +y,1/2-z'
_cell_length_a  6.8140(10)
_cell_length_b  9.497(2)
_cell_length_c  16.374(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1059.6(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  2.199
_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
  Cu1  .0000  .5000  .0000  .0170(2) Uani d S 1 . . Cu
  Na2  .0001(2)  .36222(18)  .20012(11)  .0243(4) Uani d . 1 . . Na
  C1  -.1286(6)  .6887(4)  .1262(2)  .0177(7) Uani d . 1 . . C
  O2  -.2000(5)  .7204(3)  .19476(18)  .0281(7) Uani d . 1 . . O
  O3  -.1077(4)  .5621(3)  .10373(16)  .0200(6) Uani d . 1 . . O
  C4  -.0638(6)  .8084(4)  .0725(2)  .0183(8) Uani d . 1 . . C
  H41  -.104(7)  .896(5)  .093(3)  .027 Uiso d . 1 . . H
  H42  .076(8)  .814(5)  .081(3)  .027 Uiso d . 1 . . H
  C5  -.1009(6)  .7936(4)  -.0182(2)  .0183(8) Uani d . 1 . . C
  O6  -.1730(5)  .8951(3)  -.05414(18)  .0260(7) Uani d . 1 . . O
  O7  -.0526(4)  .6789(3)  -.05416(16)  .0193(6) Uani d . 1 . . O
  O8  -.2029(5)  .4898(3)  .2925(2)  .0245(7) Uani d . 1 . . O
  H81  -.205(9)  .521(6)  .337(4)  .037 Uiso d . 1 . . H
  H82  -.217(9)  .562(6)  .267(3)  .037 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
  Cu1  .0218(4)  .0142(4)  .0150(4)  .0032(2)  .0031(3)  -.0004(2)
  Na2  .0214(8)  .0249(8)  .0266(9)  -.0039(6)  .0011(7)  -.0012(7)
  C1  .0142(16)  .0204(18)  .0185(17)  .0012(15)  -.0021(14)  .0000(14)
  O2  .0410(18)  .0227(14)  .0205(15)  .0061(13)  .0081(14)  -.0009(12)
  O3  .0239(14)  .0168(13)  .0193(13)  -.0003(11)  .0046(11)  -.0018(11)
  C4  .0167(17)  .0153(17)  .0229(19)  .0010(14)  .0006(15)  -.0017(15)
  C5  .0155(18)  .0164(17)  .0229(19)  -.0037(14)  .0030(16)  .0036(14)
  O6  .0321(16)  .0196(14)  .0264(15)  .0062(12)  -.0001(13)  .0072(12)
  O7  .0251(14)  .0153(12)  .0176(13)  .0019(11)  -.0009(11)  -.0013(10)
  O8  .0314(18)  .0230(15)  .0192(15)  -.0010(13)  .0029(13)  .0014(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
  Cu1 O3 . 1.942(3) yes
  Cu1 O3 5_565 1.942(3) ?
  Cu1 O7 5_565 1.950(3) ?
  Cu1 O7 . 1.950(3) yes
  Cu1 Na2 5_565 3.5284(18) ?
  Cu1 Na2 . 3.5284(18) ?
  Na2 O8 8_555 2.361(4) ?
  Na2 O8 . 2.381(4) yes
  Na2 O7 5_565 2.448(3) yes
  Na2 O2 6_445 2.450(4) yes
  Na2 O2 3_545 2.575(4) yes
  Na2 O3 . 2.576(3) yes
  Na2 Na2 8_656 3.7783(16) ?
  Na2 Na2 8_556 3.7783(16) ?
  C1 O2 . 1.260(5) yes
  C1 O3 . 1.265(5) yes
  C1 C4 . 1.504(5) yes
  O2 Na2 6_565 2.450(4) ?
  O2 Na2 3 2.575(4) ?
  C4 C5 . 1.512(6) yes
  C5 O6 . 1.232(5) yes
  C5 O7 . 1.281(5) yes
  O7 Na2 5_565 2.448(3) ?
  O8 Na2 8_556 2.361(4) ?
_cod_database_code 2006874