#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200496.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_2200496
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m280
_journal_page_last  m282
_publ_section_title
;
Bis(1,4-diazacycloheptane-N,N')nickel(II) diperchlorate
;
_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
  'Ya-Mei Guo'
  'Miao Du'
  'Xian-He Bu'
_chemical_formula_moiety  'C10 H24 N4 Ni 2+, 2Cl O4 1-'
_chemical_formula_sum  'C10 H24 Cl2 N4 Ni O8'
_chemical_formula_iupac  '[Ni (C5 H12 N2)2] (Cl O4)2'
_chemical_formula_weight  457.94
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  6.7899(17)
_cell_length_b  8.071(2)
_cell_length_c  16.152(4)
_cell_angle_alpha  90.00
_cell_angle_beta  94.760(5)
_cell_angle_gamma  90.00
_cell_volume  882.0(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.724
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  .0000  .0000  .0000  .0265(3) Uani d S 1 . . Ni
  N1  .1841(6)  .0219(5)  .0955(3)  .0314(11) Uani d . 1 . . N
  H1C  .2933  -.0403  .0885  .038 Uiso calc R 1 . . H
  N2  -.1095(6)  .1921(5)  .0486(3)  .0325(11) Uani d . 1 . . N
  H2C  -.1973  .2422  .0110  .039 Uiso calc R 1 . . H
  C1  .0855(9)  -.0405(7)  .1691(4)  .0423(16) Uani d . 1 . . C
  H1A  .1838  -.0559  .2155  .051 Uiso calc R 1 . . H
  H1B  .0247  -.1470  .1558  .051 Uiso calc R 1 . . H
  C2  -.0711(9)  .0804(8)  .1935(4)  .0478(16) Uani d . 1 . . C
  H2A  -.1464  .0280  .2348  .057 Uiso calc R 1 . . H
  H2B  -.0056  .1764  .2193  .057 Uiso calc R 1 . . H
  C3  -.2118(8)  .1384(8)  .1231(4)  .0431(15) Uani d . 1 . . C
  H3A  -.2884  .2304  .1419  .052 Uiso calc R 1 . . H
  H3B  -.3030  .0493  .1069  .052 Uiso calc R 1 . . H
  C4  .0611(8)  .3057(7)  .0713(4)  .0383(15) Uani d . 1 . . C
  H4A  .0280  .3816  .1146  .046 Uiso calc R 1 . . H
  H4B  .0914  .3700  .0233  .046 Uiso calc R 1 . . H
  C5  .2402(8)  .1995(7)  .1022(4)  .0388(15) Uani d . 1 . . C
  H5A  .3498  .2215  .0688  .047 Uiso calc R 1 . . H
  H5B  .2814  .2268  .1595  .047 Uiso calc R 1 . . H
  Cl1  .4644(2)  .15911(19)  .37453(10)  .0456(5) Uani d . 1 . . Cl
  O1  .4525(13)  .2417(11)  .2992(4)  .160(4) Uani d . 1 . . O
  O2  .3003(13)  .0729(12)  .3883(6)  .193(5) Uani d . 1 . . O
  O3  .4917(9)  .2842(7)  .4364(4)  .098(2) Uani d . 1 . . O
  O4  .6346(14)  .0742(12)  .3836(8)  .216(5) Uani d . 1 . . O
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  .0243(5)  .0296(5)  .0245(5)  .0070(4)  -.0039(4)  -.0033(5)
  N1  .028(2)  .038(3)  .027(2)  .011(2)  -.0032(19)  -.002(2)
  N2  .028(3)  .037(3)  .030(3)  .010(2)  -.006(2)  -.001(2)
  C1  .051(4)  .041(4)  .033(3)  -.001(3)  -.004(3)  .009(3)
  C2  .052(4)  .056(4)  .038(4)  -.001(3)  .013(3)  -.007(3)
  C3  .027(3)  .052(4)  .051(4)  .003(3)  .009(3)  -.013(3)
  C4  .043(4)  .026(3)  .045(4)  -.004(3)  -.001(3)  -.005(3)
  C5  .027(3)  .045(3)  .043(4)  -.005(3)  -.001(3)  .000(3)
  Cl1  .0425(9)  .0430(9)  .0504(10)  -.0030(7)  -.0009(7)  -.0046(8)
  O1  .193(8)  .211(9)  .068(5)  -.038(7)  -.035(5)  .043(5)
  O2  .170(8)  .237(9)  .182(8)  -.174(8)  .075(7)  -.097(8)
  O3  .112(5)  .096(4)  .088(4)  -.054(4)  .021(4)  -.023(4)
  O4  .183(9)  .150(7)  .328(15)  .108(7)  .095(10)  .065(9)
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 N1 . 1.911(4) yes
  Ni1 N1 3 1.911(4) ?
  Ni1 N2 . 1.915(4) yes
  Ni1 N2 3 1.915(4) ?
  N1 C5 . 1.484(7) yes
  N1 C1 . 1.499(7) yes
  N1 H1C .  .9100 ?
  N2 C4 . 1.499(6) yes
  N2 C3 . 1.502(7) yes
  N2 H2C .  .9100 ?
  C1 C2 . 1.519(8) yes
  C1 H1A .  .9700 ?
  C1 H1B .  .9700 ?
  C2 C3 . 1.499(8) yes
  C2 H2A .  .9700 ?
  C2 H2B .  .9700 ?
  C3 H3A .  .9700 ?
  C3 H3B .  .9700 ?
  C4 C5 . 1.537(7) yes
  C4 H4A .  .9700 ?
  C4 H4B .  .9700 ?
  C5 H5A .  .9700 ?
  C5 H5B .  .9700 ?
  Cl1 O4 . 1.341(8) ?
  Cl1 O2 . 1.348(6) ?
  Cl1 O1 . 1.384(7) ?
  Cl1 O3 . 1.421(6) ?