#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009033.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_2009033
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1654
_journal_page_last  1655
_publ_section_title
;
Aqua[N,N'-bis(salicylidene)-1,3-propanediaminato]copper(II)
;
loop_
_publ_author_name
  'Ar\?ic\?i, Cengiz'
  'Ercan, Filiz'
  'Atakol, Orhan'
  'Cak\?irer, Orhan'
_chemical_formula_moiety  '[Cu(C17 H16 N2 O2 )H2 O]'
_chemical_formula_sum  'C17 H18 Cu N2 O3'
_chemical_formula_weight  361.89
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b n m'
_symmetry_space_group_name_Hall  '-P 21 -2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, z'
  'x+1/2, -y+1/2, z+1/2'
  '-x, -y, z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, -z'
  '-x-1/2, y-1/2, -z-1/2'
  'x, y, -z-1/2'
_cell_length_a  7.5352(11)
_cell_length_b  9.2242(12)
_cell_length_c  23.1197(13)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1607.0(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.496
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
  Cu1  .05480(5)  .01956(4)  .2500  .0437(2) Ueq . . Cu
  N1  -.0349(3)  -.1062(2)  .31442(13)  .0582(7) Ueq . . N
  O1  .1120(3)  .1695(2)  .30574(8)  .0603(6) Ueq . . O
  O2  .3423(5)  -.0670(3)  .2500  .0588(8) Ueq . . O
  C1  .0534(4)  .1884(3)  .35775(12)  .0552(7) Ueq . . C
  C2  .0875(5)  .3203(5)  .38670(16)  .0765(10) Ueq . . C
  C3  .0230(6)  .3441(5)  .44135(16)  .0866(12) Ueq . . C
  C4  -.0740(6)  .2443(6)  .47051(17)  .0945(14) Ueq . . C
  C5  -.1041(6)  .1134(5)  .44454(15)  .0836(11) Ueq . . C
  C6  -.0426(4)  .0836(4)  .38844(14)  .0606(8) Ueq . . C
  C7  -.0720(4)  -.0611(4)  .36450(17)  .0670(9) Ueq . . C
  C8  -.0608(4)  -.2636(3)  .3044(2)  .0793(11) Ueq . . C
  C9  -.1629(6)  -.2947(5)  .2500  .0814(16) Ueq . . C
  H2  .1544  .3917  .3685  .099 Uiso . . H
  H3  .0468  .4324  .4591  .113 Uiso . . H
  H4  -.1189  .2643  .5071  .123 Uiso . . H
  H5  -.1666  .0423  .4645  .109 Uiso . . H
  H7  -.1244  -.1281  .3892  .093 Uiso . . H
  H21  .4250  -.0249  .2500  .076 Uiso . . H
  H22  .3647  -.1430  .2500  .076 Uiso . . H
  H81  -.1238  -.3048  .3371  .078 Uiso . . H
  H82  .0543  -.3104  .3021  .078 Uiso . . H
  H91  -.2705  -.2369  .2500  .093 Uiso . . H
  H92  -.1977  -.3960  .2500  .093 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  .0358(3)  .0331(3)  .0622(3)  .000  .000  -.00353(17) Cu
  N1  .0422(14)  .0425(12)  .090(2)  .0118(12)  .0130(13)  .0013(10) N
  O1  .0679(13)  .0539(11)  .0589(12)  -.0081(9)  .0161(10)  -.0203(10) O
  O2  .0524(17)  .0366(13)  .087(2)  .000  .000  .0096(13) O
  C1  .0484(17)  .0609(17)  .0564(17)  .0003(13)  -.0025(13)  .0002(13) C
  C2  .077(2)  .085(2)  .067(2)  -.0192(18)  .0070(17)  -.0108(19) C
  C3  .084(3)  .112(3)  .064(2)  -.028(2)  -.0020(19)  .001(2) C
  C4  .097(3)  .133(4)  .0536(19)  -.005(2)  .0111(19)  .019(3) C
  C5  .085(3)  .105(3)  .061(2)  .022(2)  .0131(19)  .013(2) C
  C6  .0506(17)  .071(2)  .0605(17)  .0145(15)  .0045(14)  .0119(15) C
  C7  .0533(19)  .0597(18)  .088(2)  .0281(18)  .0161(17)  .0045(14) C
  C8  .060(2)  .0373(14)  .140(3)  .0203(18)  .024(2)  -.0042(14) C
  C9  .040(2)  .041(2)  .164(5)  .000  .000  -.0091(18) 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
  Cu1 O1 . . 1.939(2) yes
  Cu1 N1 . . 2.005(3) yes
  Cu1 O2 . . 2.309(3) yes
  N1 C7 . . 1.261(5) yes
  N1 C8 . . 1.483(4) yes
  O1 C1 . . 1.293(3) yes
  O2 H21 . .  .730 no
  O2 H22 . .  .720 no
  C1 C6 . . 1.401(4) no
  C1 C2 . . 1.412(5) no
  C2 C3 . . 1.372(5) no
  C2 H2 . .  .93 no
  C3 C4 . . 1.354(6) no
  C3 H3 . .  .93 no
  C4 C5 . . 1.368(6) no
  C4 H4 . .  .93 no
  C5 C6 . . 1.404(5) no
  C5 H5 . .  .93 no
  C6 C7 . . 1.462(5) no
  C7 H7 . .  .93 no
  C8 C9 . . 1.502(5) yes
  C8 H81 . .  .97 no
  C8 H82 . .  .97 no
  C9 H92 . .  .97 no
  C9 H91 . .  .97 no
_cod_database_code 2009033