#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011409.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_2011409
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1210
_journal_page_last  1212
_publ_section_title
;
A novel three-dimensional copper(II) network via hydrogen bonds:
diaquabis[bis(pyrazol-1-yl-\kN^2^)methane]copper(II) diperchlorate
;
loop_
_publ_author_name
  'Zhang, Lei'
  'Du, Miao'
  'Tang, Liang-Fu'
  'Leng, Xue-Bing'
  'Wang, Zhi-Hong'
_chemical_formula_moiety  'C14 H20 Cu N8 O2 , 2Cl O4'
_chemical_formula_sum  ' C14 H20 Cl2 Cu N8 O10 '
_chemical_formula_iupac  '[Cu (C7 H8 N4)2 (H2 O)2] 2Cl O4'
_chemical_formula_weight  594.82
_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  8.2210(10)
_cell_length_b  9.2230(10)
_cell_length_c  9.4830(10)
_cell_angle_alpha  109.144(2)
_cell_angle_beta  101.536(2)
_cell_angle_gamma  114.010(2)
_cell_volume  572.25(12)
_cell_formula_units_Z  1
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.726
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_type_symbol
  Cu1  .0000  .0000  .0000  .0374(2) Uani Cu
  Cl1  .90584(13)  .25931(12)  .58392(11)  .0547(3) Uani Cl
  N1  .1752(4)  -.0963(3)  .0310(3)  .0387(6) Uani N
  N2  .3327(4)  -.0137(4)  .1689(3)  .0391(6) Uani N
  O1  -.1090(5)  -.0595(5)  .2089(4)  .0665(8) Uani O
  C1  .1851(6)  -.2284(5)  -.0717(4)  .0463(8) Uani C
  C7  .3656(5)  .1380(5)  .3076(4)  .0430(7) Uani C
  C3  .4380(5)  -.0934(5)  .1521(5)  .0492(8) Uani C
  C2  .3471(6)  -.2313(5)  .0012(5)  .0528(9) Uani C
  O4  .8366(8)  .3719(7)  .5763(7)  .1356(19) Uani O
  O5 1.0153(7)  .2648(6)  .4832(6)  .142(2) Uani O
  O3 1.0295(7)  .3248(5)  .7427(5)  .1180(16) Uani O
  O2  .7578(7)  .0812(5)  .5171(5)  .1241(19) Uani O
  N3  .2267(4)  .2505(4)  .1524(3)  .0419(6) Uani N
  N4  .3821(4)  .2784(3)  .2660(3)  .0389(6) Uani N
  C6  .5334(5)  .4432(5)  .3232(4)  .0469(8) Uani C
  C5  .4778(6)  .5256(5)  .2469(5)  .0554(9) Uani C
  C4  .2868(6)  .4019(5)  .1414(5)  .0503(9) Uani C
  H2O  -.055(8)  .038(5)  .303(4)  .11(2) Uiso H
  H1O  -.114(10)  -.147(6)  .234(7)  .11(2) Uiso H
  H6  .646(6)  .474(5)  .399(4)  .041(9) Uiso H
  H7B  .254(5)  .102(4)  .340(4)  .038(8) Uiso H
  H1  .100(5)  -.297(5)  -.169(5)  .036(9) Uiso H
  H7A  .490(5)  .187(5)  .394(5)  .044(9) Uiso H
  H4  .218(6)  .406(5)  .070(5)  .054(12) Uiso H
  H2  .383(6)  -.306(5)  -.050(5)  .050(10) Uiso H
  H3  .550(7)  -.052(6)  .239(5)  .064(12) Uiso H
  H5  .555(8)  .636(7)  .268(6)  .094(17) Uiso 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
_atom_site_aniso_type_symbol
  Cu1  .0315(3)  .0318(3)  .0398(3)  .0177(2)  .0051(2)  .0098(2) Cu
  Cl1  .0460(5)  .0466(5)  .0543(5)  .0169(4)  .0051(4)  .0215(4) Cl
  N1  .0371(14)  .0368(14)  .0367(13)  .0217(12)  .0074(11)  .0115(11) N
  N2  .0357(14)  .0400(14)  .0386(14)  .0212(12)  .0081(11)  .0161(12) N
  O1  .074(2)  .085(2)  .0594(18)  .0519(19)  .0303(16)  .0360(17) O
  C1  .052(2)  .0414(19)  .0412(19)  .0276(17)  .0131(17)  .0122(16) C
  C7  .0431(18)  .0457(18)  .0350(16)  .0232(16)  .0085(15)  .0162(15) C
  C3  .0415(18)  .052(2)  .061(2)  .0299(17)  .0139(17)  .0286(18) C
  C2  .056(2)  .051(2)  .065(2)  .0389(19)  .0258(19)  .0247(19) C
  O4  .139(4)  .120(4)  .133(4)  .091(3)  .001(3)  .040(3) O
  O5  .098(3)  .113(4)  .126(4)  .013(3)  .053(3)  .008(3) O
  O3  .119(3)  .082(3)  .076(2)  .031(2)  -.030(2)  .020(2) O
  O2  .118(3)  .078(3)  .077(2)  -.020(2)  -.010(2)  .045(2) O
  N3  .0381(14)  .0376(15)  .0425(15)  .0194(12)  .0086(12)  .0144(12) N
  N4  .0345(13)  .0362(14)  .0356(13)  .0164(12)  .0083(11)  .0103(11) N
  C6  .0347(17)  .0396(18)  .0445(19)  .0122(15)  .0104(15)  .0069(15) C
  C5  .051(2)  .0348(19)  .067(2)  .0150(17)  .0218(19)  .0188(18) C
  C4  .054(2)  .0394(19)  .056(2)  .0247(17)  .0151(18)  .0215(17) C
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 N1 2 1.998(2) no
  Cu1 N1 . 1.998(2) yes
  Cu1 N3 2 2.032(3) no
  Cu1 N3 . 2.032(3) yes
  Cl1 O4 . 1.386(4) no
  Cl1 O3 . 1.399(4) no
  Cl1 O2 . 1.401(4) no
  Cl1 O5 . 1.436(5) no
  N1 C1 . 1.331(4) no
  N1 N2 . 1.354(4) no
  N2 C3 . 1.346(4) no
  N2 C7 . 1.450(4) no
  C1 C2 . 1.387(5) no
  C7 N4 . 1.437(4) no
  C3 C2 . 1.353(6) no
  N3 C4 . 1.327(4) no
  N3 N4 . 1.363(4) no
  N4 C6 . 1.342(4) no
  C6 C5 . 1.349(6) no
  C5 C4 . 1.390(6) no