#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011505.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_2011505
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1302
_journal_page_last  1304
_publ_section_title
;
[N,N'-Bis(5-bromosalicylidene)-1,3-diaminopropane]nickel(II) and
[N,N'-bis(5-chlorosalicylidene)-1,3-diaminopropane]copper(II)
;
loop_
_publ_author_name
  'Elmali, Ayhan'
  'Zeyrek, C. Tu\<grul'
  'Elerman, Yal\;c\?in'
  'Svoboda, Ingrid'
_chemical_formula_moiety  'C17 H14 Br2 N2 Ni O2'
_chemical_formula_sum  'C17 H14 Br2 N2 Ni O2'
_chemical_formula_iupac  '[Ni(C17 H14 Br2 N2 O2 )]'
_chemical_formula_weight  496.83
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/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'
  '-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  21.466(3)
_cell_length_b  8.1670(10)
_cell_length_c  9.495(3)
_cell_angle_alpha  90.00
_cell_angle_beta  93.07(2)
_cell_angle_gamma  90.00
_cell_volume  1662.2(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.985
_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
  Ni1  .5000  .01666(9)  .2500  .0343(2) Uani d S 1 . . Ni
  Br1  .26976(3)  .25243(7)  -.31466(6)  .0653(2) Uani d . 1 . . Br
  O1  .44154(14)  .1858(4)  .2007(3)  .0443(8) Uani d . 1 . . O
  N1  .45946(17)  -.1417(4)  .1200(4)  .0426(9) Uani d . 1 . . N
  C1  .40088(19)  .1893(5)  .0941(5)  .0372(10) Uani d . 1 . . C
  C2  .3642(2)  .3315(6)  .0701(5)  .0463(11) Uani d . 1 . . C
  H2  .3670  .4164  .1354  .056 Uiso calc R 1 . . H
  C3  .3248(2)  .3469(6)  -.0469(5)  .0476(12) Uani d . 1 . . C
  H3  .3014  .4419  -.0604  .057 Uiso calc R 1 . . H
  C4  .3195(2)  .2223(6)  -.1454(5)  .0446(11) Uani d . 1 . . C
  C5  .35041(19)  .0772(6)  -.1216(5)  .0415(11) Uani d . 1 . . C
  H5  .3446  -.0087  -.1853  .050 Uiso calc R 1 . . H
  C6  .39094(19)  .0575(5)  -.0010(4)  .0372(10) Uani d . 1 . . C
  C7  .4187(2)  -.1009(5)  .0216(5)  .0410(11) Uani d . 1 . . C
  H7  .4060  -.1829  -.0416  .049 Uiso calc R 1 . . H
  C8  .4750(3)  -.3182(6)  .1268(6)  .0656(16) Uani d D 1 . . C
  H8A  .4422  -.3825  .0794  .098 Uiso d PR  .50 . . H
  H8B  .5139  -.3403  .0828  .098 Uiso d PR  .50 . . H
  H8C  .4372  -.3782  .1438  .098 Uiso d PR  .50 . . H
  H8D  .4891  -.3536  .0364  .098 Uiso d PR  .50 . . H
  C9  .4803(4)  -.3760(10)  .2739(8)  .043(2) Uani d PD  .50 . . C
  H9A  .4403  -.3575  .3138  .064 Uiso d PR  .50 . . H
  H9B  .4859  -.4937  .2698  .064 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
  Ni1  .0430(4)  .0248(4)  .0342(4)  .000  -.0050(3)  .000
  Br1  .0626(3)  .0788(4)  .0522(3)  .0079(3)  -.0189(2)  .0031(3)
  O1  .0536(19)  .0359(16)  .0417(18)  .0043(14)  -.0123(15)  -.0032(14)
  N1  .054(2)  .032(2)  .041(2)  -.0004(17)  -.0037(19)  -.0011(17)
  C1  .037(2)  .040(2)  .035(2)  -.0031(19)  .004(2)  .004(2)
  C2  .048(3)  .042(3)  .049(3)  .004(2)  .000(2)  -.003(2)
  C3  .043(3)  .049(3)  .050(3)  .009(2)  -.001(2)  .002(3)
  C4  .033(2)  .057(3)  .043(3)  .000(2)  -.003(2)  .001(2)
  C5  .042(3)  .046(3)  .036(3)  -.005(2)  .002(2)  -.005(2)
  C6  .038(2)  .041(3)  .033(2)  -.0041(19)  .0002(19)  -.002(2)
  C7  .051(3)  .035(2)  .037(3)  -.009(2)  .002(2)  -.005(2)
  C8  .106(5)  .030(3)  .060(4)  .013(3)  -.001(3)  -.004(3)
  C9  .048(6)  .033(5)  .049(6)  -.007(4)  .014(5)  .004(4)
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
  Ni1 O1 2_655 1.908(3) ?
  Ni1 O1 . 1.908(3) y
  Ni1 N1 . 1.959(4) y
  Ni1 N1 2_655 1.959(4) ?
  Br1 C4 . 1.897(4) y
  O1 C1 . 1.300(5) y
  O1 Ni1 2_655 1.908(3) ?
  N1 C7 . 1.289(6) y
  N1 C8 . 1.480(6) y
  N1 Ni1 2_655 1.959(4) ?
  C1 C2 . 1.415(6) y
  C1 C6 . 1.414(6) y
  C2 C3 . 1.365(6) y
  C2 H2 .  .9300 ?
  C3 C4 . 1.383(6) y
  C3 H3 .  .9300 ?
  C4 C5 . 1.371(6) y
  C5 C6 . 1.410(6) y
  C5 H5 .  .9300 ?
  C6 C7 . 1.436(6) y
  C7 H7 .  .9300 ?
  C8 C9 . 1.473(7) y
  C8 H8A .  .9700 ?
  C8 H8B .  .9700 ?
  C8 H8C .  .9700 ?
  C8 H8D .  .9700 ?
  C9 C8 2_655 1.390(10) ?
  C9 H8C . 1.5041 ?
  C9 H9A .  .9700 ?
  C9 H9B .  .9700 ?