#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/15/2011522.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_2011522
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1314
_journal_page_last  1315
_publ_section_title
;
Bis-(1,5-diazacyclooctane-N,N')nickel(II) dibromide
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Du, Miao'
  'Bu, Xian-He'
  'Leng, Xue-Bing'
  'Guo, Ya-Mei'
  'Zhang, Ruo-Hua'
_chemical_formula_moiety  'C12 H28  N4 Ni2+ ,  2Br -'
_chemical_formula_sum  'C12 H28 Br2 N4 Ni'
_chemical_formula_iupac  '[Ni(C12 H28 N4 )]Br2 '
_chemical_formula_weight  446.91
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  7.1366(5)
_cell_length_b  16.0369(10)
_cell_length_c  7.4236(5)
_cell_angle_alpha  90.00
_cell_angle_beta  98.1210(10)
_cell_angle_gamma  90.00
_cell_volume  841.10(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.765
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_type_symbol
  Ni1  .0000  .0000  .0000  .02636(14) Uani Ni
  Br1  .52869(4)  .116356(18)  .65661(4)  .04148(13) Uani Br
  C1  .3249(4)  .09520(17)  .1250(4)  .0355(6) Uani C
  C2  .2448(4)  .17528(17)  .0382(4)  .0389(6) Uani C
  C3  .0766(4)  .16347(17)  -.1090(4)  .0393(6) Uani C
  C4  .0871(4)  .0859(2)  .3427(4)  .0405(6) Uani C
  C5  -.1210(4)  .10267(19)  .2818(4)  .0448(7) Uani C
  C6  -.1599(4)  .15379(18)  .1094(4)  .0405(6) Uani C
  N1  .1795(3)  .04286(13)  .1985(3)  .0309(5) Uani N
  N2  -.0791(3)  .11435(12)  -.0456(3)  .0326(5) Uani N
  H1A  .3805  .0631  .0352  .043 Uiso H
  H1B  .4249  .1087  .2232  .043 Uiso H
  H1C  .2418  -.0021  .2528  .037 Uiso H
  H2A  .3440  .2040  -.0140  .047 Uiso H
  H2B  .2069  .2109  .1324  .047 Uiso H
  H2C  -.1747  .1129  -.1406  .039 Uiso H
  H3A  .0282  .2177  -.1504  .047 Uiso H
  H3B  .1183  .1352  -.2118  .047 Uiso H
  H4A  .1513  .1384  .3737  .049 Uiso H
  H4B  .1007  .0516  .4512  .049 Uiso H
  H5A  -.1867  .0498  .2625  .054 Uiso H
  H5B  -.1725  .1317  .3784  .054 Uiso H
  H6A  -.2956  .1602  .0763  .049 Uiso H
  H6B  -.1057  .2089  .1318  .049 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
  Ni1  .0243(2)  .0231(2)  .0301(3)  .00039(16)  -.00159(17)  -.00005(17) Ni
  Br1  .03660(18)  .0417(2)  .0433(2)  .00719(11)  -.00423(13)  .00298(11) Br
  C1  .0242(12)  .0383(15)  .0437(16)  -.0034(11)  .0037(11)  -.0026(12) C
  C2  .0307(13)  .0339(15)  .0534(18)  -.0048(11)  .0100(12)  .0028(12) C
  C3  .0380(14)  .0352(15)  .0445(16)  -.0003(12)  .0055(12)  .0091(12) C
  C4  .0430(15)  .0477(16)  .0310(14)  -.0083(13)  .0058(12)  -.0036(12) C
  C5  .0407(16)  .0522(18)  .0439(17)  -.0050(13)  .0143(13)  -.0102(14) C
  C6  .0285(13)  .0353(15)  .0579(18)  .0026(11)  .0071(12)  -.0074(13) C
  N1  .0289(10)  .0280(11)  .0342(12)  -.0006(9)  -.0006(9)  .0031(9) N
  N2  .0285(11)  .0279(11)  .0390(13)  .0011(8)  -.0038(9)  -.0003(9) N
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 N2 3 1.935(2) no
  Ni1 N2 . 1.935(2) yes
  Ni1 N1 3 1.937(2) no
  Ni1 N1 . 1.937(2) yes
  C1 C2 . 1.512(4) yes
  C2 C3 . 1.517(4) yes
  C4 C5 . 1.514(4) yes
  C6 C5 . 1.512(4) yes
  N1 C1 . 1.496(3) yes
  N1 C4 . 1.502(4) yes
  N2 C6 . 1.498(4) yes
  C3 N2 . 1.492(3) yes
_cod_database_code 2011522