#------------------------------------------------------------------------------
#$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/88/2008868.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_2008868
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1416
_journal_page_last  1418
_publ_section_title
;
{[\m-N,N'-Bis(salicylidene)-1,3-propanediaminato]copper(II)}dichloromercury(II)
;
loop_
_publ_author_name
  'Atakol, Orhan'
  'Ar\?ic\?i, Cengiz'
  'Tahir, M. Nawaz'
  'Kenar, Adnan'
  '\"Ulk\"u, Din\,cer'
_chemical_formula_moiety  'C17 H16 Cl2 Cu Hg N2 O2 '
_chemical_formula_sum            'C17 H16 Cl2 Cu Hg N2 O2'
_[local]_cod_chemical_formula_sum_orig 'C17 H16 Cl2 Cu Hg N2 O2 '
_chemical_formula_iupac  '[Cu Hg Cl2 (C17 H16 N2 O2)]'
_chemical_formula_weight  615.37
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
_cell_length_a  8.9427(12)
_cell_length_b  9.4190(13)
_cell_length_c  11.9415(12)
_cell_angle_alpha  95.977(2)
_cell_angle_beta  106.464(3)
_cell_angle_gamma  107.763(2)
_cell_volume  898.4(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  2.275
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_calc_attached_atom
_atom_site_type_symbol
  Hg 0.13612(2) 0.11173(2) 0.684180(10)
  0.04140(10)
  Ueq . . Hg
  Cu 0.32209(5) 0.51290(5) 0.75555(4) 0.03540(10)
  Ueq . . Cu
  Cl1 0.21380(10)
  0.10950(10)
  0.51260(10)
  0.0553(3) Ueq . . Cl
  Cl2 0.0564(2) 0.0041(2) 0.83420(10)
  0.0702(4) Ueq . . Cl
  O1 0.3842(3) 0.3444(3) 0.8024(3) 0.0424(8) Ueq . . O
  O2 0.1035(3) 0.3582(3) 0.6979(3) 0.0451(8) Ueq . . O
  N1 0.5501(4) 0.6576(4) 0.8367(3) 0.0413(10) Ueq . . N
  N2 0.2335(4) 0.6571(4) 0.6727(3) 0.0418(10) Ueq . . N
  C1 0.5218(5) 0.3444(4) 0.8802(3) 0.0365(12) Ueq . . C
  C2 0.5363(5) 0.2079(5) 0.9114(4) 0.0469(12) Ueq . . C
  C3 0.6783(5) 0.2051(5) 0.9909(4) 0.0489(12) Ueq . . C
  C4 0.8145(5) 0.3377(6) 1.0464(4) 0.0525(12) Ueq . . C
  C5 0.8053(5) 0.4727(5) 1.0189(4) 0.0477(12) Ueq . . C
  C6 0.6614(5) 0.4805(4) 0.9366(3) 0.0382(12) Ueq . . C
  C7 0.6658(5) 0.6249(5) 0.9081(4) 0.0466(12) Ueq . . C
  C8 0.5929(6) 0.8158(5) 0.8194(5) 0.0605(14) Ueq . . C
  C9 0.5223(6) 0.8203(5) 0.6909(4) 0.0625(16) Ueq . . C
  C10 0.3422(6) 0.7987(5) 0.6524(4) 0.0583(14) Ueq . . C
  C11 0.0790(5) 0.6398(5) 0.6371(4) 0.0456(12) Ueq . . C
  C12 -0.0590(5) 0.5146(4) 0.6439(4) 0.0408(12) Ueq . . C
  C13 -0.2156(5) 0.5308(5) 0.6167(4) 0.0545(12) Ueq . . C
  C14 -0.3514(5) 0.4175(6) 0.6223(4) 0.0578(14) Ueq . . C
  C15 -0.3329(5) 0.2871(5) 0.6561(4) 0.0513(12) Ueq . . C
  C16 -0.1812(5) 0.2668(5) 0.6809(4) 0.0486(12) Ueq . . C
  C17 -0.0406(5) 0.3809(4) 0.6756(4) 0.0400(12) Ueq . . C
  H2 0.445 0.115 0.875 0.0608 Uiso . . H
  H3 0.683 0.110 1.009 0.0633 Uiso . . H
  H4 0.912 0.335 1.103 0.0684 Uiso . . H
  H5 0.898 0.564 1.056 0.0621 Uiso . . H
  H7 0.767 0.708 0.948 0.0583 Uiso . . H
  H11 0.051 0.718 0.602 0.0595 Uiso . . H
  H13 -0.227 0.622 0.594 0.0709 Uiso . . H
  H14 -0.457 0.429 0.602 0.0735 Uiso . . H
  H15 -0.426 0.210 0.663 0.0684 Uiso . . H
  H16 -0.171 0.175 0.703 0.0621 Uiso . . H
  H81 0.706 0.860 0.849 0.0798 Uiso . . H
  H82 0.535 0.872 0.859 0.0798 Uiso . . H
  H91 0.554 0.743 0.638 0.0798 Uiso . . H
  H92 0.587 0.923 0.689 0.0798 Uiso . . H
  H101 0.324 0.881 0.695 0.0773 Uiso . . H
  H102 0.312 0.810 0.571 0.0773 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
  Hg 0.03869(6) 0.03411(6) 0.04909(8) 0.01353(5) 0.00930(6) 0.01137(6) Hg
  Cu 0.0346(2) 0.0288(2) 0.0414(2) 0.01130(10)
  0.0101(2) 0.0080(2) Cu
  Cl1 0.0442(5) 0.0609(6) 0.0542(6) 0.0121(4) 0.0139(4) 0.0108(5) Cl
  Cl2 0.0606(7) 0.0785(7) 0.0689(6) 0.0155(6) 0.0193(5) 0.0378(5) Cl
  O1 0.0330(10)
  0.0300(10)
  0.052(2) 0.0090(9) -0.0010(10)
  0.0060(10)
  O
  O2 0.0320(10)
  0.0350(10)
  0.064(2) 0.0140(9) 0.0070(10)
  0.0110(10)
  O
  N1 0.040(2) 0.0330(10)
  0.047(2) 0.0100(10)
  0.0120(10)
  0.0080(10)
  N
  N2 0.055(2) 0.0340(10)
  0.039(2) 0.0170(10)
  0.0170(10)
  0.0110(10)
  N
  C1 0.037(2) 0.038(2) 0.034(2) 0.0150(10)
  0.0100(10)
  0.0050(10)
  C
  C2 0.045(2) 0.038(2) 0.048(2) 0.0140(10)
  0.003(2) 0.005(2) C
  C3 0.052(2) 0.053(2) 0.042(2) 0.025(2) 0.008(2) 0.012(2) C
  C4 0.040(2) 0.069(2) 0.041(2) 0.021(2) 0.002(2) 0.007(2) C
  C5 0.036(2) 0.057(2) 0.041(2) 0.013(2) 0.006(2) 0.001(2) C
  C6 0.035(2) 0.039(2) 0.039(2) 0.0110(10)
  0.0140(10)
  0.003(2) C
  C7 0.038(2) 0.040(2) 0.047(2) 0.004(2) 0.014(2) -0.001(2) C
  C8 0.052(2) 0.033(2) 0.083(3) 0.003(2) 0.015(2) 0.013(2) C
  C9 0.075(3) 0.046(2) 0.080(3) 0.019(2) 0.043(2) 0.028(2) C
  C10 0.071(3) 0.043(2) 0.066(2) 0.020(2) 0.025(2) 0.027(2) C
  C11 0.055(2) 0.043(2) 0.044(2) 0.0270(10)
  0.012(2) 0.013(2) C
  C12 0.045(2) 0.042(2) 0.036(2) 0.0210(10)
  0.0090(10)
  0.006(2) C
  C13 0.056(2) 0.062(2) 0.055(2) 0.0370(10)
  0.014(2) 0.015(2) C
  C14 0.045(2) 0.077(2) 0.058(3) 0.035(2) 0.014(2) 0.009(2) C
  C15 0.037(2) 0.060(2) 0.055(2) 0.016(2) 0.015(2) 0.008(2) C
  C16 0.043(2) 0.041(2) 0.054(2) 0.013(2) 0.008(2) 0.006(2) C
  C17 0.036(2) 0.046(2) 0.034(2) 0.0210(10)
  0.0010(10)
  0.002(2) C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cu Hg . . 3.5301(8) yes
  Hg Cl1 . . 2.3430(10)
  yes
  Hg Cl2 . . 2.325(2) yes
  Hg O1 . . 2.516(2) yes
  Hg O2 . . 2.421(3) yes
  Cu O1 . . 1.920(3) yes
  Cu O2 . . 1.926(2) yes
  Cu N1 . . 1.966(3) yes
  Cu N2 . . 1.986(4) yes
  O1 C1 . . 1.315(5) no
  O2 C17 . . 1.327(5) no
  N1 C7 . . 1.281(6) no
  N1 C8 . . 1.473(6) no
  N2 C10 . . 1.480(6) no
  N2 C11 . . 1.277(6) no
  C1 C2 . . 1.408(6) no
  C1 C6 . . 1.423(4) no
  C2 C3 . . 1.363(6) no
  C2 H2 . . 0.950 no
  C3 C4 . . 1.387(5) no
  C3 H3 . . 0.950 no
  C4 C5 . . 1.366(7) no
  C4 H4 . . 0.950 no
  C5 C6 . . 1.409(6) no
  C5 H5 . . 0.950 no
  C6 C7 . . 1.428(6) no
  C7 H7 . . 0.950 no
  C8 C9 . . 1.496(7) no
  C8 H81 . . 0.910 no
  C8 H82 . . 1.013 no
  C9 C10 . . 1.486(8) no
  C9 H91 . . 1.065 no
  C9 H92 . . 0.969 no
  C10 H101 . . 0.957 no
  C10 H102 . . 0.960 no
  C11 C12 . . 1.452(6) no
  C11 H11 . . 0.950 no
  C12 C13 . . 1.404(7) no
  C12 C17 . . 1.395(6) no
  C13 C14 . . 1.374(6) no
  C13 H13 . . 0.950 no
  C14 C15 . . 1.374(8) no
  C14 H14 . . 0.950 no
  C15 C16 . . 1.381(7) no
  C15 H15 . . 0.950 no
  C16 C17 . . 1.406(6) no
  C16 H16 . . 0.950 no
_cod_database_code 2008868