#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/06/4060620.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_paper_doi               10.1021/om050781i
_journal_year                    2006
_chemical_formula_sum            'C22 H28 I2 N4 Ni'
_chemical_formula_weight         660.99
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.131(2)
_cell_angle_beta                 110.143(2)
_cell_angle_gamma                96.328(3)
_cell_formula_units_Z            1
_cell_length_a                   8.3782(10)
_cell_length_b                   8.8215(11)
_cell_length_c                   9.6638(12)
_cell_measurement_temperature    223(2)
_cell_volume                     613.15(13)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.790
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4060620
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_
_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) . ?
