#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2013067.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_2013067
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m586
_journal_page_last  m587
_publ_section_title
;
trans-Bis[1-methyl-3-(p-nitrophenyl)triazenido
1-oxide-\k^2^N^3^,O]dipyridinenickel(II)
;
loop_
_publ_author_name
  'H\"orner, Manfredo'
  'Oliveira, Julieta Saldanha de'
  'Bordinhao, Jairo'
  'Beck, Johannes'
_chemical_formula_moiety  'C24 H24 N10 Ni O6'
_chemical_formula_sum  'C24 H24 N10 Ni O6'
_chemical_formula_iupac  '[Ni (C7 H7 N4 O3)2 (C5 H5 N)2]'
_chemical_formula_weight  607.22
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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  10.473(2)
_cell_length_b  14.961(3)
_cell_length_c  8.569(2)
_cell_angle_alpha  90.00
_cell_angle_beta  94.028(10)
_cell_angle_gamma  90.00
_cell_volume  1339.4(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  294.0(10)
_exptl_crystal_density_diffrn  1.506
_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
  Ni1 0.5000 0.5000 0.5000 0.03241(13) Uani d S 1 . . Ni
  O1 0.60940(14) 0.56821(9) 0.66704(16) 0.0376(3) Uani d . 1 . . O
  O11 -0.02789(18) 0.73477(14) 0.0008(2) 0.0755(6) Uani d . 1 . . O
  O12 0.0165(2) 0.86365(14) 0.0997(3) 0.0993(8) Uani d . 1 . . O
  N1 0.0386(2) 0.78362(16) 0.0879(3) 0.0595(6) Uani d . 1 . . N
  N11 0.59752(17) 0.65562(11) 0.6428(2) 0.0388(4) Uani d . 1 . . N
  N12 0.51464(17) 0.69104(12) 0.5460(2) 0.0403(4) Uani d . 1 . . N
  N13 0.44106(16) 0.63173(11) 0.4662(2) 0.0358(4) Uani d . 1 . . N
  N21 0.64413(16) 0.52527(11) 0.3362(2) 0.0367(4) Uani d . 1 . . N
  C1 0.6857(3) 0.71331(17) 0.7350(3) 0.0581(7) Uani d . 1 . . C
  H1A 0.6712 0.7744 0.7041 0.087 Uiso calc R 1 . . H
  H1B 0.7721 0.6969 0.7176 0.087 Uiso calc R 1 . . H
  H1C 0.6718 0.7067 0.8439 0.087 Uiso calc R 1 . . H
  C11 0.34630(19) 0.67329(14) 0.3701(2) 0.0359(5) Uani d . 1 . . C
  C12 0.2651(2) 0.61908(15) 0.2746(3) 0.0438(5) Uani d . 1 . . C
  H12 0.2782 0.5576 0.2747 0.053 Uiso calc R 1 . . H
  C13 0.1663(2) 0.65466(16) 0.1805(3) 0.0461(6) Uani d . 1 . . C
  H13 0.1136 0.6177 0.1168 0.055 Uiso calc R 1 . . H
  C14 0.1461(2) 0.74590(16) 0.1814(3) 0.0442(5) Uani d . 1 . . C
  C15 0.2251(2) 0.80148(16) 0.2724(3) 0.0495(6) Uani d . 1 . . C
  H15 0.2111 0.8629 0.2710 0.059 Uiso calc R 1 . . H
  C16 0.3250(2) 0.76616(15) 0.3653(3) 0.0461(6) Uani d . 1 . . C
  H16 0.3789 0.8040 0.4255 0.055 Uiso calc R 1 . . H
  C22 0.6116(2) 0.52614(16) 0.1831(3) 0.0485(6) Uani d . 1 . . C
  H22 0.5267 0.5150 0.1499 0.058 Uiso calc R 1 . . H
  C23 0.6970(2) 0.54260(18) 0.0715(3) 0.0550(7) Uani d . 1 . . C
  H23 0.6698 0.5429 -0.0342 0.066 Uiso calc R 1 . . H
  C24 0.8221(2) 0.55843(17) 0.1183(3) 0.0532(6) Uani d . 1 . . C
  H24 0.8820 0.5689 0.0453 0.064 Uiso calc R 1 . . H
  C25 0.8576(2) 0.55860(18) 0.2750(3) 0.0542(6) Uani d . 1 . . C
  H25 0.9420 0.5699 0.3105 0.065 Uiso calc R 1 . . H
  C26 0.7665(2) 0.54176(16) 0.3791(3) 0.0456(6) Uani d . 1 . . C
  H26 0.7917 0.5419 0.4853 0.055 Uiso calc R 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
  Ni1 0.0364(2) 0.0295(2) 0.0305(2) -0.00083(16) -0.00346(14) -0.00118(16)
  O1 0.0461(8) 0.0289(8) 0.0368(8) -0.0024(6) -0.0048(6) 0.0010(6)
  O11 0.0591(12) 0.0746(14) 0.0885(15) -0.0037(10) -0.0256(11) 0.0165(11)
  O12 0.0965(17) 0.0580(14) 0.136(2) 0.0248(12) -0.0460(15) 0.0118(14)
  N1 0.0497(13) 0.0601(15) 0.0672(15) 0.0059(11) -0.0059(11) 0.0201(12)
  N11 0.0467(11) 0.0323(10) 0.0365(10) -0.0043(8) -0.0027(8) -0.0012(8)
  N12 0.0488(11) 0.0325(10) 0.0392(10) -0.0029(8) 0.0002(9) 0.0005(8)
  N13 0.0386(10) 0.0336(10) 0.0348(10) -0.0007(8) -0.0013(8) -0.0002(8)
  N21 0.0403(10) 0.0337(10) 0.0353(10) -0.0025(7) -0.0026(8) -0.0011(7)
  C1 0.0675(17) 0.0437(14) 0.0598(16) -0.0148(12) -0.0188(13) -0.0042(12)
  C11 0.0395(12) 0.0365(12) 0.0323(11) 0.0033(9) 0.0063(9) 0.0038(9)
  C12 0.0463(13) 0.0352(13) 0.0492(13) 0.0032(10) -0.0013(11) 0.0030(10)
  C13 0.0425(13) 0.0483(14) 0.0466(14) -0.0024(10) -0.0026(10) 0.0061(11)
  C14 0.0402(13) 0.0470(14) 0.0456(13) 0.0069(10) 0.0031(10) 0.0127(11)
  C15 0.0544(15) 0.0369(13) 0.0570(15) 0.0086(11) 0.0015(12) 0.0069(11)
  C16 0.0510(14) 0.0372(13) 0.0496(14) 0.0033(10) -0.0010(11) 0.0006(11)
  C22 0.0452(13) 0.0609(15) 0.0386(13) -0.0122(11) -0.0035(10) 0.0022(11)
  C23 0.0650(17) 0.0628(17) 0.0366(13) -0.0167(13) 0.0006(12) -0.0014(12)
  C24 0.0541(15) 0.0557(15) 0.0509(15) -0.0150(12) 0.0109(12) -0.0033(12)
  C25 0.0416(13) 0.0659(17) 0.0548(16) -0.0107(12) 0.0012(12) -0.0029(13)
  C26 0.0430(13) 0.0529(14) 0.0398(13) -0.0031(11) -0.0039(11) -0.0008(11)
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 O1 . 2.0427(13) y
  Ni1 N13 . 2.0794(16) y
  Ni1 N21 . 2.1652(18) y
  O1 N11 . 1.329(2) y
  O11 N1 . 1.226(3) y
  O12 N1 . 1.225(3) y
  N1 C14 . 1.449(3) y
  N11 N12 . 1.273(2) y
  N11 C1 . 1.455(3) y
  N12 N13 . 1.332(2) y
  N13 C11 . 1.391(3) y
  N21 C26 . 1.331(3) n
  N21 C22 . 1.332(3) n
  C1 H1A . 0.9600 n
  C1 H1B . 0.9600 n
  C1 H1C . 0.9600 n
  C11 C12 . 1.398(3) n
  C11 C16 . 1.407(3) n
  C12 C13 . 1.374(3) n
  C12 H12 . 0.9300 n
  C13 C14 . 1.382(3) n
  C13 H13 . 0.9300 n
  C14 C15 . 1.376(3) n
  C15 C16 . 1.374(3) n
  C15 H15 . 0.9300 n
  C16 H16 . 0.9300 n
  C22 C23 . 1.377(3) n
  C22 H22 . 0.9300 n
  C23 C24 . 1.364(3) n
  C23 H23 . 0.9300 n
  C24 C25 . 1.367(3) n
  C24 H24 . 0.9300 n
  C25 C26 . 1.375(3) n
  C25 H25 . 0.9300 n
  C26 H26 . 0.9300 n