#------------------------------------------------------------------------------
#$Date: 2018-06-30 17:14:52 +0300 (Sat, 30 Jun 2018) $
#$Revision: 208742 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/07/4060782.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_4060782
loop_
_publ_author_name
'McGuinness, David S.'
'Mueller, Wolfgang'
'Wasserscheid, Peter'
'Cavell, Kingsley J.'
'Skelton, Brian W.'
'White, Allan H.'
'Englert, Ulli'
_publ_section_title
;
 Nickel(II) Heterocyclic Carbene Complexes as Catalysts for Olefin
 Dimerization in an Imidazolium Chloroaluminate Ionic Liquid
;
_journal_coden_ASTM              ORGND7
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              175
_journal_page_last               181
_journal_paper_doi               10.1021/om010717a
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C14 H24 I2 N4 Ni'
_chemical_formula_weight         560.89
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4.00
_cell_length_a                   12.896(2)
_cell_length_b                   9.091(1)
_cell_length_c                   16.684(4)
_cell_measurement_temperature    213
_cell_volume                     1956.0(6)
_diffrn_ambient_temperature      213
_exptl_crystal_density_diffrn    1.90
_cod_original_formula_sum        'C14 H24 I2 N4 Ni1'
_cod_database_code               4060782
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I I 0.53091(6) 0.22071(9) 0.58563(5) 0.0454(3) Uani 1 d . . .
Ni Ni 0.5000 0.0000 0.5000 0.0314(5) Uani 1 d S . .
C1 C 0.5967(9) 0.0735(12) 0.4240(6) 0.035(3) Uani 1 d . . .
N1 N 0.5726(8) 0.1549(11) 0.3559(5) 0.040(2) Uani 1 d . . .
C2 C 0.6620(11) 0.1957(15) 0.3171(7) 0.049(3) Uani 1 d . . .
H2 H 0.6669 0.2571 0.2690 0.064 Uiso 1 calc R . .
C3 C 0.7405(11) 0.1364(15) 0.3570(8) 0.052(3) Uani 1 d . . .
H3 H 0.8141 0.1435 0.3431 0.068 Uiso 1 calc R . .
N2 N 0.6993(7) 0.0636(11) 0.4213(6) 0.041(2) Uani 1 d . . .
C4 C 0.7576(9) -0.0183(16) 0.4793(8) 0.054(4) Uani 1 d . . .
H4A H 0.8075 0.0471 0.5057 0.070 Uiso 1 calc R . .
H4B H 0.7949 -0.0982 0.4524 0.070 Uiso 1 calc R . .
H4C H 0.7104 -0.0596 0.5194 0.070 Uiso 1 calc R . .
C5 C 0.4691(10) 0.1997(13) 0.3332(7) 0.046(3) Uani 1 d . . .
H5A H 0.4188 0.1410 0.3635 0.059 Uiso 1 calc R . .
H5B H 0.4589 0.1782 0.2762 0.059 Uiso 1 calc R . .
C6 C 0.4478(9) 0.3564(16) 0.3472(8) 0.053(4) Uani 1 d . . .
H6A H 0.5000 0.4161 0.3194 0.068 Uiso 1 calc R . .
H6B H 0.4526 0.3776 0.4046 0.068 Uiso 1 calc R . .
C7 C 0.3412(12) 0.3969(17) 0.3172(9) 0.071(4) Uani 1 d . . .
H7A H 0.3386 0.3848 0.2588 0.093 Uiso 1 calc R . .
H7B H 0.3263 0.4995 0.3310 0.093 Uiso 1 calc R . .
H7C H 0.2895 0.3327 0.3422 0.093 Uiso 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
I Ni 2.4952(8) . ?
Ni C1 1.899(11) . ?
Ni C1 1.899(11) 5_656 ?
Ni I 2.4952(8) 5_656 ?
C1 N2 1.326(14) . ?
C1 N1 1.391(13) . ?
N1 C2 1.374(14) . ?
N1 C5 1.446(15) . ?
C2 C3 1.325(18) . ?
C3 N2 1.368(14) . ?
N2 C4 1.433(15) . ?
C5 C6 1.470(17) . ?
C6 C7 1.509(18) . ?
