#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008268.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_2008268
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  328
_journal_page_last  330
_publ_section_title
;
 (3,7-Diethyl-3,7-diazanonane-1,9-dithiolato-S,N,N'S')nickel(II)
;
loop_
_publ_author_name
  'J\"org Schneider'
  'Ralf Hauptmann'
  'Frank Osterloh'
  'Gerald Henkel'
_chemical_formula_moiety  'C11 H24 N2 Ni S2'
_chemical_formula_sum  'C11 H24 N2 Ni S2'
_chemical_formula_weight  307.15
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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  9.674(2)
_cell_length_b  8.482(2)
_cell_length_c  17.446(4)
_cell_angle_alpha  90.00
_cell_angle_beta  104.81(2)
_cell_angle_gamma  90.00
_cell_volume  1384.0(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  150
_exptl_crystal_density_diffrn  1.474
_diffrn_ambient_temperature  150
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
  Ni 0.24256(2) 0.02359(2) 0.458980(10)
  0.01314(7) Uani Ni
  S1 0.18969(5) -0.08813(5) 0.34308(2) 0.02256(11) Uani S
  S2 0.24585(5) -0.21670(5) 0.50305(3) 0.02061(10) Uani S
  N1 0.21284(14) 0.2371(2) 0.40597(8) 0.0169(3) Uani N
  N2 0.30871(14) 0.0983(2) 0.57222(8) 0.0154(3) Uani N
  C1 0.1402(2) 0.0840(2) 0.28021(10) 0.0267(4) Uani C
  H1A 0.0398(2) 0.1048(2) 0.27172(10) 0.0326(13) Uiso H
  H1B 0.1595(2) 0.0657(2) 0.22964(10) 0.0326(13) Uiso H
  C2 0.2239(2) 0.2231(2) 0.32176(10) 0.0244(4) Uani C
  H2A 0.3223(2) 0.2104(2) 0.32120(10) 0.0326(13) Uiso H
  H2B 0.1887(2) 0.3178(2) 0.29331(10) 0.0326(13) Uiso H
  C3 0.3198(2) 0.3581(2) 0.44472(11) 0.0219(4) Uani C
  H3A 0.2937(2) 0.4566(2) 0.41778(11) 0.0326(13) Uiso H
  H3B 0.4117(2) 0.3282(2) 0.43798(11) 0.0326(13) Uiso H
  C4 0.3323(2) 0.3824(2) 0.53217(11) 0.0226(4) Uani C
  H4A 0.3866(2) 0.4760(2) 0.55037(11) 0.0326(13) Uiso H
  H4B 0.2382(2) 0.3970(2) 0.53956(11) 0.0326(13) Uiso H
  C5 0.3998(2) 0.2433(2) 0.58285(10) 0.0202(4) Uani C
  H5A 0.4872(2) 0.2187(2) 0.56899(10) 0.0326(13) Uiso H
  H5B 0.4239(2) 0.2732(2) 0.63774(10) 0.0326(13) Uiso H
  C6 0.4028(2) -0.0287(2) 0.61735(10) 0.0195(3) Uani C
  H6A 0.4302(2) -0.0002(2) 0.67241(10) 0.0326(13) Uiso H
  H6B 0.4882(2) -0.0376(2) 0.59923(10) 0.0326(13) Uiso H
  C7 0.3252(2) -0.1851(2) 0.60835(10) 0.0209(4) Uani C
  H7A 0.3921(2) -0.2681(2) 0.62849(10) 0.0326(13) Uiso H
  H7B 0.2527(2) -0.1856(2) 0.63704(10) 0.0326(13) Uiso H
  C8 0.0628(2) 0.2851(2) 0.40587(10) 0.0199(3) Uani C
  H8A 0.0515(2) 0.2753(2) 0.45875(10) 0.0326(13) Uiso H
  H8B -0.0014(2) 0.2116(2) 0.37301(10) 0.0326(13) Uiso H
  C9 0.0153(2) 0.4507(2) 0.37587(12) 0.0275(4) Uani C
  H9A -0.0818(2) 0.4703(2) 0.37720(12) 0.0326(13) Uiso H
  H9B 0.0772(2) 0.5255(2) 0.40920(12) 0.0326(13) Uiso H
  H9C 0.0236(2) 0.4610(2) 0.32244(12) 0.0326(13) Uiso H
  C10 0.1800(2) 0.1222(2) 0.60437(10) 0.0188(3) Uani C
  H10A 0.1217(2) 0.0292(2) 0.59295(10) 0.0326(13) Uiso H
  H10B 0.1256(2) 0.2084(2) 0.57615(10) 0.0326(13) Uiso H
  C11 0.2072(2) 0.1541(3) 0.69315(11) 0.0327(5) Uani C
  H11A 0.1192(2) 0.1677(3) 0.70823(11) 0.0326(13) Uiso H
  H11B 0.2594(2) 0.0672(3) 0.72202(11) 0.0326(13) Uiso H
  H11C 0.2634(2) 0.2484(3) 0.70503(11) 0.0326(13) 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
  Ni 0.01469(11) 0.01134(11) 0.01424(11) 0.00018(8) 0.00527(8) -0.00008(8)
  S1 0.0287(2) 0.0214(2) 0.0166(2) 0.0005(2) 0.0040(2) -0.0035(2)
  S2 0.0281(2) 0.0121(2) 0.0223(2) -0.0011(2) 0.0078(2) 0.0007(2)
  N1 0.0174(7) 0.0154(7) 0.0196(7) 0.0022(5) 0.0080(6) 0.0021(5)
  N2 0.0156(7) 0.0148(7) 0.0168(7) -0.0004(5) 0.0059(5) -0.0008(5)
  C1 0.0308(10) 0.0336(10) 0.0156(8) 0.0078(8) 0.0059(7) 0.0029(8)
  C2 0.0301(10) 0.0255(9) 0.0213(9) 0.0069(8) 0.0135(8) 0.0075(7)
  C3 0.0204(8) 0.0155(8) 0.0318(10) -0.0006(7) 0.0102(7) 0.0052(7)
  C4 0.0212(9) 0.0141(8) 0.0334(10) -0.0038(7) 0.0088(7) -0.0043(7)
  C5 0.0174(8) 0.0189(8) 0.0237(9) -0.0038(7) 0.0039(7) -0.0044(7)
  C6 0.0173(8) 0.0218(9) 0.0189(8) 0.0027(7) 0.0038(7) 0.0009(7)
  C7 0.0222(8) 0.0208(9) 0.0208(8) 0.0022(7) 0.0074(7) 0.0045(7)
  C8 0.0172(8) 0.0201(9) 0.0230(9) 0.0025(7) 0.0062(7) 0.0012(7)
  C9 0.0246(9) 0.0222(9) 0.0331(10) 0.0051(8) 0.0030(8) 0.0027(8)
  C10 0.0175(8) 0.0227(9) 0.0180(8) 0.0015(7) 0.0080(6) -0.0009(7)
  C11 0.0276(10) 0.0522(13) 0.0205(9) 0.0046(9) 0.0100(8) -0.0054(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
  Ni N2 . 2.0169(14) yes
  Ni N1 . 2.0201(15) yes
  Ni S1 . 2.1724(6) yes
  Ni S2 . 2.1757(6) yes
  S1 C1 . 1.815(2) no
  S2 C7 . 1.821(2) no
  N1 C3 . 1.492(2) no
  N1 C2 . 1.505(2) no
  N1 C8 . 1.507(2) no
  N2 C5 . 1.496(2) no
  N2 C6 . 1.498(2) no
  N2 C10 . 1.504(2) no
  C1 C2 . 1.508(3) no
  C3 C4 . 1.513(3) no
  C4 C5 . 1.518(2) no
  C6 C7 . 1.512(2) no
  C8 C9 . 1.528(2) no
  C10 C11 . 1.527(2) no