#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006097.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_2006097
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  549
_journal_page_last  551
_publ_section_title
;
Bis[N-(4-bromophenyl)salicylaldimine]copper(II)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
 'Elerman, Yal\,cin'
 'Geselle, Marcus'
_chemical_formula_sum  'C26 H18 Cu N2 O2 Br2'
_chemical_formula_iupac  '[Cu (C13 H9 Br N O)2]'
_chemical_formula_weight  613.78
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, 1/2+y, 1/2-z'
 '-x, -y, -z'
 'x, 1/2-y, 1/2+z'
_cell_length_a  13.843(2)
_cell_length_b  10.683(2)
_cell_length_c  8.155(2)
_cell_angle_alpha  90.00
_cell_angle_beta  99.13(2)
_cell_angle_gamma  90.00
_cell_volume  1190.7(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.712
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs   .0434
_refine_ls_wR_factor_obs   .1208
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 Cu1 .5 .5 .5  .0474(3) Uani . . . . Cu
 Br1 1.02545(6)  .35580(13)  .6921(2)  .1411(6) Uani . . . . Br
 N1  .5897(3)  .4277(3)  .6966(5)  .0460(10)
 Uani . . . . N
 O1  .4030(3)  .5303(3)  .6321(4)  .0580(10)
 Uani . . . . O
 C1  .5568(4)  .3860(4)  .8257(6)  .0470(10)
 Uani . . . . C
 C2  .4593(4)  .3904(4)  .8558(6)  .0450(10)
 Uani . . . . C
 C3  .3857(4)  .4614(5)  .7584(6)  .0470(10)
 Uani . . . . C
 C4  .2921(4)  .4608(5)  .8014(7)  .0550(10)
 Uani . . . . C
 C5  .2710(5)  .3924(6)  .9337(7)  .0620(10)
 Uani . . . . C
 C6  .3430(5)  .3242(5) 1.0315(7)  .0590(10)
 Uani . . . . C
 C7  .4345(4)  .3236(5)  .9927(6)  .0550(10)
 Uani . . . . C
 C8  .6928(4)  .4100(5)  .6952(6)  .0520(10)
 Uani . . . . C
 C9  .7486(5)  .5092(5)  .6558(7)  .0610(10)
 Uani . . . . C
 C10  .8486(5)  .4942(7)  .6574(7)  .074(2) Uani . . . . C
 C11  .8894(5)  .3780(8)  .6944(8)  .082(2) Uani . . . . C
 C12  .8343(5)  .2785(7)  .7300(10)
  .087(2) Uani . . . . C
 C13  .7363(4)  .2958(5)  .7322(8)  .068(2) Uani . . . . C
 H1  .6023  .3491  .9077  .060 Uiso . . . . H
 H4  .2430  .5078  .7390  .070 Uiso . . . . H
 H5  .2075  .3920  .9577  .070 Uiso . . . . H
 H6  .3288  .2794 1.1225  .070 Uiso . . . . H
 H7  .4829  .2776 1.0587  .070 Uiso . . . . H
 H9  .7194  .5864  .6282  .070 Uiso . . . . H
 H10  .8870  .5612  .6340  .070 Uiso . . . . H
 H12  .8628  .2003  .7524  .090 Uiso . . . . H
 H13  .6988  .2290  .7592  .070 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
 Cu1  .0460(5)  .0500(5)  .0452(5)  .0052(4)  .0040(4)  .0054(4)
 Br1  .0477(5)  .2025(12)  .1741(10)  .0084(6)  .0210(5)  .0664(8)
 N1  .044(2)  .042(2)  .052(2)  -.004(2)  .003(2)  .002(2)
 O1  .059(2)  .063(2)  .052(2)  .014(2)  .012(2)  .012(2)
 C1  .055(3)  .041(3)  .043(3)  -.004(2)  -.001(2)  .002(2)
 C2  .052(3)  .039(2)  .044(3)  -.005(2)  .006(2)  -.003(2)
 C3  .053(3)  .047(3)  .042(3)  .001(2)  .001(2)  -.003(2)
 C4  .047(3)  .063(3)  .054(3)  .007(3)  .004(2)  -.001(2)
 C5  .064(4)  .063(3)  .063(3)  -.010(3)  .021(3)  -.006(3)
 C6  .071(4)  .054(3)  .059(3)  -.005(3)  .024(3)  .004(3)
 C7  .072(4)  .046(3)  .046(3)  .001(3)  .004(3)  .002(2)
 C8  .049(3)  .059(3)  .045(3)  -.002(3)  -.002(2)  .001(2)
 C9  .060(4)  .064(3)  .060(3)  -.009(3)  .010(3)  .002(3)
 C10  .058(4)  .095(5)  .068(4)  -.023(4)  .010(3)  .012(4)
 C11  .042(3)  .118(6)  .084(4)  -.007(4)  .003(3)  .022(4)
 C12  .056(4)  .088(5)  .116(6)  .010(4)  .011(4)  .028(4)
 C13  .050(3)  .056(3)  .096(4)  .005(3)  .009(3)  .015(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 N1 . 2.019(4) y
 Cu1 O1 . 1.879(4) y
 Cu1 N1 3_666 2.019(4) ?
 Cu1 O1 3_666 1.879(4) ?
 Br1 C11 . 1.901(7) ?
 N1 C1 . 1.291(6) y
 N1 C8 . 1.441(7) n
 O1 C3 . 1.318(6) y
 C1 N1 . 1.291(6) n
 C1 C2 . 1.411(7) y
 C2 C1 . 1.411(7) n
 C2 C3 . 1.410(7) n
 C2 C7 . 1.412(7) n
 C3 O1 . 1.318(6) n
 C3 C2 . 1.410(7) n
 C3 C4 . 1.395(7) n
 C4 C5 . 1.372(8) n
 C5 C6 . 1.382(8) n
 C6 C7 . 1.354(8) n
 C7 C2 . 1.412(7) n
 C8 C9 . 1.380(7) n
 C8 C13 . 1.373(8) n
 C9 C10 . 1.391(9) n
 C10 C9 . 1.391(9) n
 C10 C11 . 1.377(10) n
 C11 C12 . 1.366(10) n
 C12 C13 . 1.371(9) n