#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200035.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_2200035
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m19
_journal_page_last  m20
_publ_section_title
;
{2,2'-[1,2-Phenylenebis(nitrilomethylidyne)]diphenolato}copper(II)
dichloromethane solvate
;
loop_
_publ_author_name
  'Baggio, Ricardo'
  'Garland, Maria Teresa'
  "Atria, Ana Mar\'ia"
  'Hidalgo, Oscar'
  'Solezi, Santiago'
_chemical_formula_moiety  'C20 H14 Cu N2 O2, C H2 Cl2'
_chemical_formula_sum  'C21 H16 Cl2 Cu N2 O2'
_chemical_formula_iupac  '[Cu (C20 H14 N2 O2)], C H2 Cl2'
_chemical_formula_weight  462.80
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y, z+1/2'
  'x+1/2, y+1/2, z'
  'x+1/2, -y+1/2, z+1/2'
_cell_length_a  15.787(3)
_cell_length_b  14.359(3)
_cell_length_c  9.1630(15)
_cell_angle_alpha  90.00
_cell_angle_beta  111.59(2)
_cell_angle_gamma  90.00
_cell_volume  1931.5(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.591
_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  .02223(9)  .42130(7)  .18066(14)  .0481(3) Uani d . 1 . . Cu
  O1  .1030(4)  .4909(5)  .1118(9)  .060(2) Uani d . 1 . . O
  O2  .0606(5)  .3127(5)  .1040(9)  .059(2) Uani d . 1 . . O
  N1  -.0269(5)  .5305(7)  .2483(10)  .049(2) Uani d . 1 . . N
  N2  -.0589(5)  .3541(6)  .2600(10)  .048(2) Uani d . 1 . . N
  C1  .1104(6)  .5799(7)  .1092(12)  .055(3) Uani d . 1 . . C
  C2  .1680(7)  .6185(7)  .0354(13)  .058(3) Uani d . 1 . . C
  H2A  .1977  .5783  -.0095  .070 Uiso calc R 1 . . H
  C3  .1811(7)  .7127(8)  .0285(14)  .070(3) Uani d . 1 . . C
  H3A  .2197  .7359  -.0189  .083 Uiso calc R 1 . . H
  C4  .1356(7)  .7729(8)  .0937(14)  .073(3) Uani d . 1 . . C
  H4A  .1448  .8367  .0905  .088 Uiso calc R 1 . . H
  C5  .0788(7)  .7413(7)  .1610(13)  .070(3) Uani d . 1 . . C
  H5A  .0487  .7834  .2020  .083 Uiso calc R 1 . . H
  C6  .0640(7)  .6447(7)  .1704(13)  .047(3) Uani d . 1 . . C
  C7  .0005(6)  .6155(7)  .2412(13)  .049(3) Uani d . 1 . . C
  H7A  -.0231  .6618  .2862  .058 Uiso calc R 1 . . H
  C8  -.0939(6)  .5089(7)  .3089(12)  .050(2) Uani d . 1 . . C
  C9  -.1442(7)  .5740(7)  .3569(13)  .060(3) Uani d . 1 . . C
  H9A  -.1330  .6374  .3536  .072 Uiso calc R 1 . . H
  C10  -.2102(6)  .5433(8)  .4086(13)  .066(3) Uani d . 1 . . C
  H10A  -.2437  .5869  .4396  .079 Uiso calc R 1 . . H
  C11  -.2284(7)  .4518(8)  .4163(15)  .069(3) Uani d . 1 . . C
  H11A  -.2745  .4334  .4506  .083 Uiso calc R 1 . . H
  C12  -.1783(6)  .3856(7)  .3731(13)  .058(3) Uani d . 1 . . C
  H12A  -.1895  .3226  .3809  .069 Uiso calc R 1 . . H
  C13  -.1107(5)  .4140(7)  .3176(10)  .045(2) Uani d . 1 . . C
  C14  -.0631(6)  .2633(7)  .2629(12)  .054(2) Uani d . 1 . . C
  H14A  -.1016  .2376  .3085  .064 Uiso calc R 1 . . H
  C15  -.0168(8)  .2024(9)  .2056(15)  .054(3) Uani d . 1 . . C
  C16  -.0296(8)  .1040(9)  .2224(18)  .074(4) Uani d . 1 . . C
  H16A  -.0697  .0855  .2701  .089 Uiso calc R 1 . . H
  C17  .0142(10)  .0367(6)  .172(2)  .082(3) Uani d . 1 . . C
  H17A  .0064  -.0260  .1893  .098 Uiso calc R 1 . . H
  C18  .0706(9)  .0638(8)  .0941(16)  .074(4) Uani d . 1 . . C
  H18A  .0999  .0188  .0568  .089 Uiso calc R 1 . . H
  C19  .0834(6)  .1548(7)  .0720(14)  .065(3) Uani d . 1 . . C
  H19A  .1207  .1708  .0175  .078 Uiso calc R 1 . . H
  C20  .0427(8)  .2264(8)  .1276(16)  .058(4) Uani d . 1 . . C
  C1X  .2638(9)  .3553(14)  .112(2)  .133(6) Uani d D 1 . . C
  H1XA  .241(2)  .297(2)  .0918(15)  .40(13) Uiso d D 1 . . H
  H1XB  .2240(19)  .397(3)  .1198(19)  .11(3) Uiso d D 1 . . H
  Cl1X  .3001(3)  .3872(4)  -.0303(6)  .1333(16) Uani d . 1 . . Cl
  Cl2X  .3454(3)  .3480(4)  .2994(6)  .1506(17) Uani d . 1 . . Cl
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  .0462(4)  .0484(5)  .0553(6)  -.0015(6)  .0254(4)  -.0020(7)
  O1  .062(4)  .048(4)  .076(5)  -.008(3)  .031(4)  .002(4)
  O2  .065(4)  .046(4)  .079(6)  .004(3)  .042(4)  .002(4)
  N1  .050(5)  .054(5)  .043(5)  -.002(4)  .019(4)  -.003(4)
  N2  .044(5)  .052(5)  .050(5)  -.006(3)  .022(4)  -.004(4)
  C1  .047(5)  .055(6)  .063(7)  -.009(5)  .021(5)  .007(6)
  C2  .058(6)  .053(6)  .069(8)  -.008(5)  .029(6)  .000(6)
  C3  .064(6)  .083(8)  .069(8)  -.019(5)  .034(6)  -.003(6)
  C4  .077(7)  .069(7)  .072(8)  -.039(6)  .025(6)  -.003(6)
  C5  .072(7)  .067(7)  .069(8)  -.006(6)  .026(6)  -.009(6)
  C6  .050(6)  .043(6)  .045(7)  -.019(5)  .014(5)  -.012(5)
  C7  .046(6)  .046(6)  .045(7)  .009(5)  .006(5)  -.010(5)
  C8  .043(4)  .062(7)  .047(6)  .012(5)  .020(4)  -.005(5)
  C9  .067(6)  .054(6)  .069(8)  .010(5)  .039(6)  -.002(6)
  C10  .049(5)  .080(7)  .072(8)  .014(5)  .029(5)  -.012(6)
  C11  .053(6)  .080(7)  .082(9)  .002(5)  .036(6)  -.003(7)
  C12  .051(5)  .067(6)  .064(7)  -.009(4)  .030(5)  -.009(5)
  C13  .041(4)  .057(6)  .042(5)  .001(4)  .023(4)  -.006(5)
  C14  .052(5)  .057(6)  .058(7)  -.007(5)  .027(5)  -.007(5)
  C15  .058(6)  .054(6)  .061(8)  .004(5)  .033(6)  -.004(6)
  C16  .072(8)  .053(6)  .107(12)  -.013(6)  .045(8)  -.010(7)
  C17  .102(8)  .050(5)  .107(9)  -.009(9)  .054(8)  -.003(9)
  C18  .083(8)  .064(7)  .080(10)  .013(6)  .036(7)  .001(7)
  C19  .069(6)  .061(6)  .071(8)  .009(5)  .035(6)  .009(6)
  C20  .057(7)  .067(8)  .049(7)  .000(5)  .018(6)  -.015(6)
  C1X  .072(8)  .180(17)  .170(19)  .035(10)  .071(11)  .055(13)
  Cl1X  .130(3)  .171(4)  .110(4)  .006(3)  .057(3)  -.019(3)
  Cl2X  .138(3)  .188(4)  .113(4)  .007(3)  .031(3)  .030(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 O2 . 1.899(7) ?
  Cu1 O1 . 1.902(7) ?
  Cu1 N2 . 1.945(8) ?
  Cu1 N1 . 1.949(9) ?
  O1 C1 . 1.285(12) ?
  O2 C20 . 1.306(14) ?
  N1 C7 . 1.305(14) ?
  N1 C8 . 1.397(12) ?
  N2 C14 . 1.306(13) ?
  N2 C13 . 1.416(12) ?
  C1 C6 . 1.422(16) ?
  C1 C2 . 1.428(14) ?
  C2 C3 . 1.374(14) ?
  C2 H2A .  .9300 ?
  C3 C4 . 1.392(15) ?
  C3 H3A .  .9300 ?
  C4 C5 . 1.340(14) ?
  C4 H4A .  .9300 ?
  C5 C6 . 1.413(14) ?
  C5 H5A .  .9300 ?
  C6 C7 . 1.442(13) ?
  C7 H7A .  .9300 ?
  C8 C9 . 1.399(13) ?
  C8 C13 . 1.397(13) ?
  C9 C10 . 1.365(14) ?
  C9 H9A .  .9300 ?
  C10 C11 . 1.353(14) ?
  C10 H10A .  .9300 ?
  C11 C12 . 1.383(14) ?
  C11 H11A .  .9300 ?
  C12 C13 . 1.402(12) ?
  C12 H12A .  .9300 ?
  C14 C15 . 1.363(16) ?
  C14 H14A .  .9300 ?
  C15 C20 . 1.416(14) ?
  C15 C16 . 1.444(18) ?
  C16 C17 . 1.36(2) ?
  C16 H16A .  .9300 ?
  C17 C18 . 1.385(19) ?
  C17 H17A .  .9300 ?
  C18 C19 . 1.350(15) ?
  C18 H18A .  .9300 ?
  C19 C20 . 1.403(15) ?
  C19 H19A .  .9300 ?
  C1X Cl1X . 1.671(17) ?
  C1X Cl2X . 1.729(19) ?
  C1X H1XA .  .90(3) ?
  C1X H1XB .  .89(4) ?
  Cl2X H1XA . 2.135(17) ?