#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/71/2007112.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_2007112
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  306
_journal_page_last  308
_publ_section_title
;
Diaquabis(5-methoxycarbonyl-3,6-dimethylpyrazine-2-carboxylato-N^1^,O)copper(II)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Yi Wang'
  'Helen Stoeckli-Evans'
_chemical_formula_moiety  'C18 H22 Cu N4 O10'
_chemical_formula_sum  'C18 H22 Cu N4 O10'
_chemical_formula_iupac  '[Cu (C9 H9 N2 O4)2 (H2 O)2]'
_chemical_formula_weight  517.94
_symmetry_cell_setting  monoclinic
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  8.9070(10)
_cell_length_b  10.042(2)
_cell_length_c  11.927(2)
_cell_angle_alpha  90
_cell_angle_beta  103.640(10)
_cell_angle_gamma  90
_cell_volume  1036.7(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.659
_diffrn_ambient_temperature  295(2)
_refine_ls_R_factor_obs  .045
_refine_ls_wR_factor_obs  .089
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
  Cu1  .0000  .0000  .0000  .0394(4) Uani d S 1 . Cu
  OW1  -.0765(9)  -.1726(6)  .1232(5)  .064(2) Uani d . 1 . O
  H11  -.151(10)  -.163(10)  .126(8)  .09(4)  Uiso d . 1 . H
  H12  -.015(11)  -.188(10)  .177(8)  .10(4)  Uiso d . 1 . H
  N1  -.2350(5)  .0542(4)  -.0707(3)  .0265(10) Uani d . 1 . N
  N2  -.5414(5)  .1272(4)  -.1043(4)  .0281(10) Uani d . 1 . N
  O1  -.6057(5)  -.1018(5)  -.3320(4)  .070(2) Uani d . 1 . O
  O2  -.7439(5)  .0657(5)  -.2918(4)  .0635(14) Uani d . 1 . O
  O3  -.0210(4)  .1362(4)  .1052(3)  .0488(12) Uani d . 1 . O
  O4  -.1775(5)  .2692(5)  .1700(4)  .0575(13) Uani d . 1 . O
  C1  -.3379(5)  .0105(6)  -.1650(4)  .0273(11) Uani d . 1 . C
  C2  -.4934(6)  .0469(5)  -.1774(4)  .0274(13) Uani d . 1 . C
  C3  -.4371(6)  .1786(5)  -.0154(4)  .0262(12) Uani d . 1 . C
  C4  -.2818(6)  .1383(5)  .0024(4)  .0273(12) Uani d . 1 . C
  C5  -.2796(6)  -.0698(6)  -.2510(4)  .0384(14) Uani d . 1 . C
  H5A  -.335(3)  -.046(3)  -.3275(5)  .058 Uiso calc R 1 . H
  H5B  -.295(4)  -.1628(6)  -.2382(19)  .058 Uiso calc R 1 . H
  H5C  -.1715(11)  -.052(3)  -.243(2)  .058 Uiso calc R 1 . H
  C6  -.6177(5)  -.0062(7)  -.2760(4)  .0325(12) Uani d . 1 . C
  C7  -.8715(7)  .0229(9)  -.3851(6)  .086(3) Uani d . 1 . C
  H7A  -.958(3)  .082(4)  -.390(3)  .129 Uiso calc R 1 . H
  H7B  -.901(5)  -.066(2)  -.370(3)  .129 Uiso calc R 1 . H
  H7C  -.840(2)  .025(6)  -.4567(9)  .129 Uiso calc R 1 . H
  C8  -.4973(6)  .2761(6)  .0578(5)  .0385(15) Uani d . 1 . C
  H8A  -.461(3)  .3638(8)  .046(2)  .058 Uiso calc R 1 . H
  H8B  -.461(3)  .252(2)  .1376(5)  .058 Uiso calc R 1 . H
  H8C  -.6082(6)  .275(3)  .037(2)  .058 Uiso calc R 1 . H
  C9  -.1525(7)  .1856(6)  .1014(5)  .0344(14) 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
  Cu1  .0266(5)  .0436(6)  .0427(6)  .0048(6)  -.0025(4)  -.0166(6)
  OW1  .056(4)  .079(4)  .057(4)  .004(4)  .014(3)  .014(3)
  N1  .026(2)  .023(2)  .028(2)  -.001(2)  .003(2)  .001(2)
  N2  .028(2)  .024(2)  .032(2)  .000(2)  .005(2)  .000(2)
  O1  .047(3)  .075(4)  .076(3)  .010(3)  -.011(2)  -.046(3)
  O2  .035(2)  .070(3)  .070(3)  .017(2)  -.018(2)  -.032(3)
  O3  .028(2)  .058(3)  .053(3)  .011(2)  -.007(2)  -.024(2)
  O4  .039(2)  .071(3)  .056(3)  .009(2)  .000(2)  -.036(3)
  C1  .026(2)  .027(3)  .027(2)  .002(3)  .002(2)  .001(3)
  C2  .028(3)  .027(3)  .025(3)  .003(2)  .001(2)  .005(2)
  C3  .033(3)  .021(3)  .026(3)  .007(2)  .010(2)  .002(2)
  C4  .027(3)  .022(3)  .031(3)  -.001(3)  .004(2)  -.002(2)
  C5  .035(3)  .046(3)  .032(3)  .007(3)  .003(2)  -.008(3)
  C6  .026(3)  .035(3)  .035(3)  -.002(3)  .004(2)  .003(4)
  C7  .043(4)  .104(7)  .087(5)  .016(4)  -.034(3)  -.045(5)
  C8  .036(3)  .042(4)  .036(3)  .007(3)  .005(3)  -.003(3)
  C9  .036(3)  .034(3)  .033(3)  .001(3)  .008(3)  -.007(3)
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 3 1.895(4) no
  Cu1 O3 . 1.895(4) yes
  Cu1 N1 . 2.135(4) yes
  Cu1 N1 3 2.135(4) no
  Cu1 OW1 3 2.470(6) no
  Cu1 OW1 . 2.470(6) yes
  N1 C1 . 1.346(6) n
  N1 C4 . 1.349(6) n
  N2 C2 . 1.330(6) n
  N2 C3 . 1.338(6) n
  O1 C6 . 1.188(7) n
  O2 C6 . 1.312(7) n
  O2 C7 . 1.456(7) n
  O3 C9 . 1.263(6) n
  O4 C9 . 1.229(6) n
  C1 C2 . 1.406(7) n
  C1 C5 . 1.491(7) n
  C2 C6 . 1.510(7) n
  C3 C4 . 1.408(7) n
  C3 C8 . 1.493(7) n
  C4 C9 . 1.518(7) n
_cod_database_code 2007112