#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/4060620.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_4060620
_journal_name_full  'Organometallics'
_journal_year      2006
_chemical_formula_sum 'C22 H28 I2 N4 Ni'
_chemical_formula_weight  660.99
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a  8.3782(10)
_cell_length_b  8.8215(11)
_cell_length_c  9.6638(12)
_cell_angle_alpha  109.131(2)
_cell_angle_beta  110.143(2)
_cell_angle_gamma  96.328(3)
_cell_volume  613.15(13)
_cell_formula_units_Z  1
_cell_measurement_temperature  223(2)
_exptl_crystal_density_diffrn  1.790
_diffrn_ambient_temperature  223(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.5000 0.5000 0.0358(2) Uani 1 2 d S . .
I1 I 0.32330(4) 0.24271(4) 0.48233(4) 0.04796(16) Uani 1 1 d . . .
N1 N 0.5350(5) 0.6623(6) 0.8281(5) 0.0437(10) Uani 1 1 d . . .
N2 N 0.3004(5) 0.6826(5) 0.6594(5) 0.0385(9) Uani 1 1 d . . .
C1 C 0.4430(6) 0.6235(6) 0.6699(5) 0.0370(10) Uani 1 1 d . . .
C2 C 0.4506(7) 0.7429(7) 0.9179(5) 0.0402(10) Uani 1 1 d . . .
C7 C 0.4905(8) 0.8040(8) 1.0807(6) 0.0556(15) Uani 1 1 d . . .
H7 H 0.5931 0.7941 1.1537 0.067 Uiso 1 1 calc R . .
C6 C 0.3742(8) 0.8800(8) 1.1313(6) 0.0567(15) Uani 1 1 d . . .
H6 H 0.3975 0.9217 1.2410 0.068 Uiso 1 1 calc R . .
C5 C 0.2242(8) 0.8963(8) 1.0251(7) 0.0554(14) Uani 1 1 d . . .
H5 H 0.1492 0.9506 1.0647 0.067 Uiso 1 1 calc R . .
C4 C 0.1808(8) 0.8351(8) 0.8616(7) 0.0507(13) Uani 1 1 d . . .
H4 H 0.0773 0.8444 0.7892 0.061 Uiso 1 1 calc R . .
C3 C 0.2990(6) 0.7590(6) 0.8108(5) 0.0379(10) Uani 1 1 d . . .
C11 C 0.7026(8) 0.6198(10) 0.8939(7) 0.071(2) Uani 1 1 d . . .
H11A H 0.6827 0.5280 0.9252 0.107 Uiso 1 1 calc R . .
H11B H 0.7853 0.7151 0.9867 0.107 Uiso 1 1 calc R . .
H11C H 0.7500 0.5883 0.8131 0.107 Uiso 1 1 calc R . .
C8 C 0.1615(7) 0.6657(8) 0.5090(6) 0.0501(14) Uani 1 1 d . . .
H8A H 0.0475 0.6382 0.5139 0.060 Uiso 1 1 calc R . .
H8B H 0.1652 0.5728 0.4211 0.060 Uiso 1 1 calc R . .
C9 C 0.1744(9) 0.8152(10) 0.4725(9) 0.0677(17) Uani 1 1 d . . .
H9A H 0.2906 0.8480 0.4736 0.081 Uiso 1 1 calc R . .
H9B H 0.1604 0.9067 0.5546 0.081 Uiso 1 1 calc R . .
C10 C 0.0297(10) 0.7803(12) 0.3048(9) 0.081(2) Uani 1 1 d . . .
H10A H 0.0391 0.6852 0.2247 0.122 Uiso 1 1 calc R . .
H10B H 0.0450 0.8765 0.2785 0.122 Uiso 1 1 calc R . .
H10C H -0.0852 0.7576 0.3069 0.122 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0367(4) 0.0508(5) 0.0277(4) 0.0168(4) 0.0173(3) 0.0218(4)
I1 0.0501(2) 0.0552(3) 0.0474(2) 0.02071(17) 0.02756(17) 0.01839(17)
N1 0.039(2) 0.064(3) 0.0321(19) 0.0188(19) 0.0162(17) 0.023(2)
N2 0.041(2) 0.053(2) 0.0322(19) 0.0204(17) 0.0195(17) 0.0232(18)
C1 0.039(2) 0.049(3) 0.030(2) 0.020(2) 0.0159(19) 0.017(2)
C2 0.043(3) 0.051(3) 0.031(2) 0.016(2) 0.018(2) 0.017(2)
C7 0.062(4) 0.076(4) 0.032(2) 0.021(3) 0.022(2) 0.024(3)
C6 0.065(4) 0.072(4) 0.036(3) 0.016(3) 0.030(3) 0.019(3)
C5 0.061(4) 0.068(4) 0.051(3) 0.020(3) 0.040(3) 0.026(3)
C4 0.049(3) 0.065(4) 0.046(3) 0.021(3) 0.027(2) 0.025(3)
C3 0.039(2) 0.047(3) 0.035(2) 0.017(2) 0.021(2) 0.014(2)
C11 0.053(4) 0.114(6) 0.042(3) 0.024(3) 0.012(3) 0.048(4)
C8 0.047(3) 0.073(4) 0.040(3) 0.026(3) 0.019(2) 0.036(3)
C9 0.060(4) 0.079(5) 0.072(4) 0.039(4) 0.025(3) 0.020(3)
C10 0.071(5) 0.124(7) 0.067(4) 0.058(5) 0.028(4) 0.033(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C1 1.896(4) . ?
Ni1 C1 1.896(4) 2_666 ?
Ni1 I1 2.4906(4) 2_666 ?
Ni1 I1 2.4906(4) . ?
N1 C1 1.355(6) . ?
N1 C2 1.374(6) . ?
N1 C11 1.474(7) . ?
N2 C1 1.341(6) . ?
N2 C3 1.400(6) . ?
N2 C8 1.464(6) . ?
C2 C7 1.385(7) . ?
C2 C3 1.391(7) . ?
C7 C6 1.377(8) . ?
C6 C5 1.379(9) . ?
C5 C4 1.386(8) . ?
C4 C3 1.393(7) . ?
C8 C9 1.475(10) . ?
C9 C10 1.558(9) . ?