#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012470.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_2012470
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m70
_journal_page_last  m73
_publ_section_title
;
Two new [Ni(tren)~2~]^2+^ complexes:
[Ni(tren)~2~]Cl~2~ and [Ni(tren)~2~]WS~4~
;
_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
  'Ellermeier, Jan'
  'St\"ahler, Ralph'
  'Bensch, Wolfgang'
_chemical_formula_moiety  'C12 H36 N8 Ni 2+ , 2Cl 1- '
_chemical_formula_sum  'C12 H36 Cl2 N8 Ni'
_chemical_formula_iupac  '[Ni(C6 H18 N4)2] Cl2'
_chemical_formula_weight  422.10
_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  9.0336(18)
_cell_length_b  10.630(2)
_cell_length_c  10.717(2)
_cell_angle_alpha  90.00
_cell_angle_beta  108.78(3)
_cell_angle_gamma  90.00
_cell_volume  974.3(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.439
_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
  Ni  .0000  .5000  .5000  .02336(16) Uani d S 1 . . Ni
  Cl  .60984(11)  .22982(9)  .43273(9)  .0475(3) Uani d . 1 . . Cl
  N1  .0988(3)  .5908(3)  .3655(3)  .0313(7) Uani d . 1 . . N
  H1N  .024(4)  .621(3)  .293(3)  .038 Uiso d . 1 . . H
  H2N  .155(4)  .651(3)  .403(3)  .038 Uiso d . 1 . . H
  N2  .1686(3)  .3570(3)  .4910(2)  .0268(6) Uani d . 1 . . N
  N3  .1847(3)  .5603(3)  .6654(3)  .0291(6) Uani d . 1 . . N
  H3N  .236(4)  .623(3)  .642(3)  .035 Uiso d . 1 . . H
  H4N  .158(4)  .587(3)  .731(3)  .035 Uiso d . 1 . . H
  N4  .3488(3)  .0913(3)  .5586(3)  .0361(7) Uani d . 1 . . N
  H5N  .360(4)  .011(4)  .553(4)  .054 Uiso d . 1 . . H
  H6N  .412(4)  .135(4)  .523(4)  .054 Uiso d . 1 . . H
  C1  .1978(4)  .5019(5)  .3199(3)  .0384(8) Uani d . 1 . . C
  H1C  .310(4)  .530(3)  .357(3)  .046 Uiso d . 1 . . H
  H2C  .173(4)  .505(4)  .223(3)  .046 Uiso d . 1 . . H
  C2  .1795(4)  .3672(4)  .3563(3)  .0344(8) Uani d . 1 . . C
  H3C  .088(4)  .326(3)  .299(3)  .041 Uiso d . 1 . . H
  H4C  .268(4)  .319(3)  .344(3)  .041 Uiso d . 1 . . H
  C3  .2947(4)  .4550(3)  .7090(3)  .0336(8) Uani d . 1 . . C
  H5C  .249(4)  .393(3)  .756(3)  .040 Uiso d . 1 . . H
  H6C  .395(4)  .487(3)  .766(3)  .040 Uiso d . 1 . . H
  C4  .3208(3)  .3922(4)  .5921(3)  .0336(8) Uani d . 1 . . C
  H7C  .373(4)  .463(3)  .553(3)  .040 Uiso d . 1 . . H
  H8C  .392(4)  .325(3)  .612(3)  .040 Uiso d . 1 . . H
  C5  .1124(4)  .2306(3)  .5155(3)  .0321(8) Uani d . 1 . . C
  H9C  -.005(4)  .228(3)  .465(3)  .039 Uiso d . 1 . . H
  H10C  .119(3)  .228(3)  .606(3)  .039 Uiso d . 1 . . H
  C6  .1857(4)  .1147(4)  .4772(4)  .0375(9) Uani d . 1 . . C
  H11C  .130(4)  .042(3)  .493(3)  .045 Uiso d . 1 . . H
  H12C  .176(4)  .119(3)  .381(3)  .045 Uiso d . 1 . . 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
  Ni  .0198(3)  .0282(3)  .0206(2)  .0007(3)  .00450(19)  .0012(3)
  Cl  .0483(5)  .0425(6)  .0569(6)  -.0148(5)  .0242(5)  -.0105(5)
  N1  .0301(16)  .0325(17)  .0305(15)  -.0024(13)  .0085(12)  .0052(13)
  N2  .0218(13)  .0330(15)  .0229(13)  .0002(12)  .0033(10)  -.0022(12)
  N3  .0292(16)  .0332(16)  .0234(13)  -.0009(13)  .0065(12)  -.0018(13)
  N4  .0340(16)  .0361(18)  .0402(16)  .0052(14)  .0146(13)  .0037(15)
  C1  .0339(17)  .052(2)  .0339(16)  .004(2)  .0164(13)  .005(2)
  C2  .0315(19)  .045(2)  .0283(18)  .0036(18)  .0124(15)  -.0039(17)
  C3  .0252(18)  .037(2)  .0301(16)  .0020(15)  -.0026(14)  .0017(15)
  C4  .0172(16)  .044(2)  .0357(18)  .0043(16)  .0028(14)  -.0041(17)
  C5  .0268(17)  .033(2)  .0345(18)  .0020(15)  .0067(15)  .0027(16)
  C6  .041(2)  .034(2)  .0369(19)  .0016(17)  .0112(16)  -.0033(17)
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
  Ni N1 . 2.152(3) y
  Ni N2 . 2.176(3) y
  Ni N3 . 2.105(3) y
  Ni N3 3_566 2.105(3) n
  Ni N1 3_566 2.152(3) n
  Ni N2 3_566 2.176(3) n
  N1 C1 . 1.487(5) n
  N1 H1N .  .91(3) n
  N1 H2N .  .84(4) n
  N2 C2 . 1.482(4) n
  N2 C5 . 1.490(4) n
  N2 C4 . 1.498(4) n
  N3 C3 . 1.469(4) n
  N3 H3N .  .89(3) n
  N3 H4N .  .86(3) n
  N4 C6 . 1.471(4) n
  N4 H5N .  .87(4) n
  N4 H6N .  .90(4) n
  C1 C2 . 1.507(6) n
  C1 H1C . 1.01(3) n
  C1 H2C .  .99(3) n
  C2 H3C .  .96(3) n
  C2 H4C .  .99(3) n
  C3 C4 . 1.504(5) n
  C3 H5C .  .99(3) n
  C3 H6C .  .98(3) n
  C4 H7C . 1.04(3) n
  C4 H8C .  .94(4) n
  C5 C6 . 1.516(5) n
  C5 H9C . 1.02(3) n
  C5 H10C .  .96(3) n
  C6 H11C .  .97(3) n
  C6 H12C . 1.00(3) n
_cod_database_code 2012470