#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/90/2009030.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_2009030
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1650
_journal_page_last  1652
_publ_section_title
;
[N,N'-Bis(5-bromosalicylidene)-1,3-diaminopropane]copper(II)
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Kabak, Mehmet'
  'Elmali, Ayhan'
  'Kavlako\<glu, Ebru'
  'Elerman, Yal\;c\?in'
  'Durlu, T. Nuri'
_chemical_formula_moiety  'C17 H14 Br2 Cu N2 O2'
_chemical_formula_sum  'C17 H14 Br2 Cu N2 O2'
_chemical_formula_iupac  '[Cu (C17 H14 Br2 N2 O2)]'
_chemical_formula_weight  501.65
_symmetry_cell_setting  monoclinic
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'
  '-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  21.432(4)
_cell_length_b  8.1580(10)
_cell_length_c  9.515(2)
_cell_angle_alpha  90.00
_cell_angle_beta  92.95(2)
_cell_angle_gamma  90.00
_cell_volume  1661.4(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.006
_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
  Br1  -.23025(4)  -.25375(10)  -.81464(8)  .0588(3) Uani d . 1 . . Br
  Cu1  .0000  -.01715(13)  -.2500  .0358(3) Uani d S 1 . . Cu
  O1  -.0585(2)  -.1873(5)  -.2999(5)  .0423(11) Uani d . 1 . . O
  N1  -.0408(2)  .1412(6)  -.3808(6)  .0384(12) Uani d . 1 . . N
  C1  -.0995(3)  -.1908(8)  -.4056(6)  .0329(14) Uani d . 1 . . C
  C2  -.1365(3)  -.3321(8)  -.4302(7)  .0410(15) Uani d . 1 . . C
  H2  -.1339  -.4169  -.3649  .049 Uiso calc R 1 . . H
  C3  -.1757(3)  -.3482(9)  -.5468(7)  .0438(16) Uani d . 1 . . C
  H3  -.1992  -.4434  -.5602  .053 Uiso calc R 1 . . H
  C4  -.1808(3)  -.2227(8)  -.6454(7)  .0433(16) Uani d . 1 . . C
  C5  -.1496(3)  -.0780(8)  -.6231(6)  .0382(15) Uani d . 1 . . C
  H5  -.1549  .0077  -.6872  .046 Uiso calc R 1 . . H
  C6  -.1091(3)  -.0596(8)  -.5015(6)  .0354(15) Uani d . 1 . . C
  C7  -.0816(3)  .0993(8)  -.4783(6)  .0350(14) Uani d . 1 . . C
  H7  -.0948  .1813  -.5409  .042 Uiso calc R 1 . . H
  C8  -.0255(4)  .3174(9)  -.3744(8)  .063(2) Uani d D 1 . . C
  H8A  -.0126  .3490  -.4667  .095 Uiso calc PR  .50 . . H
  H8B  -.0640  .3757  -.3591  .095 Uiso calc PR  .50 . . H
  H8C  .0141  .3321  -.4176  .095 Uiso d PR  .50 . . H
  H8D  -.0569  .3748  -.4326  .095 Uiso d PR  .50 . . H
  C9  .0218(5)  .3793(13)  -.2713(12)  .038(3) Uani d PD  .50 . . C
  H9A  .0167  .4973  -.2668  .03(3) Uiso d PR  .50 . . H
  H9B  .0622  .3593  -.3093  .01(3) Uiso d PR  .50 . . 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
  Br1  .0531(5)  .0658(6)  .0550(5)  -.0067(4)  -.0197(3)  -.0038(4)
  Cu1  .0398(6)  .0225(6)  .0440(6)  .000  -.0087(5)  .000
  O1  .046(3)  .032(2)  .047(3)  -.004(2)  -.015(2)  .002(2)
  N1  .046(3)  .024(3)  .044(3)  -.001(2)  -.005(3)  -.001(2)
  C1  .030(3)  .032(3)  .036(3)  .002(3)  .004(3)  -.005(3)
  C2  .039(4)  .032(3)  .051(4)  -.003(3)  -.005(3)  .004(3)
  C3  .037(4)  .041(4)  .052(4)  -.010(3)  -.005(3)  -.001(3)
  C4  .033(3)  .048(4)  .048(4)  .002(3)  -.013(3)  -.003(3)
  C5  .036(3)  .040(4)  .039(4)  .006(3)  -.001(3)  -.001(3)
  C6  .029(3)  .043(4)  .035(3)  .005(3)  .003(2)  .004(3)
  C7  .043(4)  .029(3)  .033(3)  .009(3)  -.001(3)  .002(3)
  C8  .102(7)  .025(4)  .061(5)  -.008(4)  -.007(5)  .006(4)
  C9  .040(8)  .015(6)  .058(9)  -.003(4)  -.010(7)  .007(6)
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
  Br1 C4 . 1.899(6) y
  Cu1 O1 . 1.914(4) y
  Cu1 N1 . 1.967(5) y
  O1 C1 . 1.302(7) y
  N1 C7 . 1.288(8) y
  N1 C8 . 1.475(9) y
  C1 C2 . 1.410(9) y
  C1 C6 . 1.415(8) y
  C2 C3 . 1.364(9) y
  C3 C4 . 1.389(9) y
  C4 C5 . 1.368(9) y
  C5 C6 . 1.419(8) y
  C6 C7 . 1.436(9) y
  C8 C9 . 1.463(8) y
  C9 C8 2_554 1.474(15) ?
_cod_database_code 2009030