#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008356.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_2008356
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  553
_journal_page_last  555
_publ_section_title
;
Diaquabis(pyridazin-1-ium-3,6-dicarboxylato-N^2^,O^3^)copper(II) dihydrate
;
loop_
_publ_author_name
  'Sobanska, Sophie'
  'Lagrenee, Michel'
  'Wignacourt, Jean-Pierre'
  'Holt, Elizabeth M.'
_chemical_name_common
;
Copper(II)diaquadi(3,6-dicarboxylatopyridazinium)dihydrate
;
_chemical_formula_moiety  'C12 H14 Cu N4 O12'
_chemical_formula_sum  'C12 H14 Cu N4 O12'
_chemical_formula_iupac  '[Cu (C6 H3 N2 O4)2 (H2 O)2], 2H2 O'
_chemical_formula_weight  469.81
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  5.406(4)
_cell_length_b  6.512(4)
_cell_length_c  13.118(5)
_cell_angle_alpha  74.52(3)
_cell_angle_beta  79.40(3)
_cell_angle_gamma  70.30(3)
_cell_volume  416.7(4)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.872
_diffrn_ambient_temperature  293(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 0.5 0.5 0.5 0.02645(12) Uani d S 1 . . Cu
  N1 0.6633(3) 0.5295(3) 0.35174(13) 0.0227(3) Uani d . 1 . . N
  N2 0.9081(3) 0.4187(3) 0.32161(13) 0.0246(3) Uani d . 1 . . N
  H2 1.0320 0.3842 0.3659 0.050 Uiso d R 1 . . H
  C3 0.9876(4) 0.4497(3) 0.21853(16) 0.0249(4) Uani d . 1 . . C
  C4 0.8285(5) 0.5928(4) 0.14063(17) 0.0297(4) Uani d . 1 . . C
  H4A 0.8933 0.6102 0.0666 0.080 Uiso d R 1 . . H
  C5 0.5754(5) 0.7080(4) 0.17333(16) 0.0295(4) Uani d . 1 . . C
  H5A 0.4563 0.8106 0.1234 0.080 Uiso d R 1 . . H
  C7 0.2236(4) 0.7753(3) 0.33136(16) 0.0244(4) Uani d . 1 . . C
  C8 1.2709(4) 0.3193(4) 0.19226(17) 0.0287(4) Uani d . 1 . . C
  O1 0.1948(3) 0.7219(3) 0.43240(12) 0.0289(3) Uani d . 1 . . O
  O2 0.0534(3) 0.8954(3) 0.27335(14) 0.0385(4) Uani d . 1 . . O
  O3 1.4177(3) 0.2143(3) 0.26413(13) 0.0368(4) Uani d . 1 . . O
  O4 1.3492(4) 0.3295(4) 0.09490(13) 0.0442(5) Uani d . 1 . . O
  C6 0.4989(4) 0.6706(3) 0.28176(16) 0.0231(4) Uani d . 1 . . C
  O88 0.6679(3) 0.7944(3) 0.52700(15) 0.0362(4) Uani d . 1 . . O
  H88A 0.8263 0.7777 0.4991 0.050 Uiso d R 1 . . H
  H88B 0.6982 0.7868 0.5894 0.050 Uiso d R 1 . . H
  O99 0.8729(4) 0.1202(3) 0.07403(15) 0.0446(4) Uani d . 1 . . O
  H99A 0.9164 0.0379 0.1342 0.050 Uiso d R 1 . . H
  H99B 0.7157 0.1535 0.0590 0.050 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
  Cu1 0.02031(18) 0.0334(2) 0.01536(17) 0.00197(13) -0.00034(11) -0.00253(13)
  N1 0.0212(7) 0.0262(8) 0.0182(7) -0.0046(6) -0.0011(6) -0.0048(6)
  N2 0.0212(8) 0.0307(9) 0.0187(7) -0.0036(6) -0.0018(6) -0.0059(6)
  C3 0.0261(9) 0.0269(9) 0.0219(9) -0.0082(7) 0.0009(7) -0.0077(7)
  C4 0.0345(11) 0.0330(11) 0.0194(9) -0.0099(9) 0.0009(8) -0.0049(8)
  C5 0.0336(11) 0.0307(10) 0.0192(9) -0.0058(8) -0.0043(8) -0.0012(8)
  C7 0.0232(9) 0.0228(9) 0.0247(9) -0.0047(7) -0.0031(7) -0.0036(7)
  C8 0.0268(10) 0.0331(11) 0.0252(9) -0.0083(8) 0.0044(7) -0.0106(8)
  O1 0.0214(7) 0.0356(8) 0.0210(7) 0.0001(6) -0.0022(5) -0.0033(6)
  O2 0.0299(8) 0.0450(10) 0.0305(8) -0.0001(7) -0.0109(7) -0.0011(7)
  O3 0.0267(8) 0.0475(10) 0.0283(8) -0.0006(7) -0.0012(6) -0.0103(7)
  O4 0.0318(9) 0.0694(13) 0.0232(8) -0.0042(8) 0.0039(6) -0.0157(8)
  C6 0.0248(9) 0.0224(9) 0.0210(9) -0.0060(7) -0.0031(7) -0.0041(7)
  O88 0.0237(7) 0.0351(9) 0.0453(10) -0.0043(6) -0.0034(7) -0.0075(7)
  O99 0.0464(10) 0.0500(11) 0.0312(9) -0.0109(9) -0.0053(8) -0.0025(8)
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 O1 2_666 1.9603(19) yes
  Cu1 O1 . 1.9603(19) no
  Cu1 N1 2_666 1.9701(18) yes
  Cu1 N1 . 1.9701(18) no
  N1 N2 . 1.321(2) yes
  N1 C6 . 1.333(3) yes
  N2 C3 . 1.324(3) yes
  N2 H2 . 0.900 no
  C3 C4 . 1.388(3) yes
  C3 C8 . 1.507(3) yes
  C4 C5 . 1.372(3) yes
  C4 H4A . 0.9600 no
  C5 C6 . 1.386(3) yes
  C5 H5A . 0.9600 no
  C7 O2 . 1.222(3) yes
  C7 O1 . 1.271(3) yes
  C7 C6 . 1.516(3) yes
  C8 O3 . 1.246(3) yes
  C8 O4 . 1.261(3) yes
  O88 H88A . 0.8500 no
  O88 H88B . 0.8499 no
  O99 H99A . 0.8500 no
  O99 H99B . 0.8500 no