#------------------------------------------------------------------------------
#$Date: 2018-08-20 01:30:38 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209956 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/12/4061296.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_4061296
loop_
_publ_author_name
'Wang, Xin'
'Liu, Shuang'
'Jin, Guo-Xin'
_publ_section_title
;
 Preparation, Structure, and Olefin Polymerization Behavior of
 Functionalized Nickel(II) N-Heterocyclic Carbene Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6002
_journal_page_last               6007
_journal_paper_doi               10.1021/om049467z
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C35 H44 Cl2 N6 Ni O4'
_chemical_formula_weight         742.37
_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                95.772(4)
_cell_angle_beta                 105.255(4)
_cell_angle_gamma                115.401(4)
_cell_formula_units_Z            2
_cell_length_a                   11.861(4)
_cell_length_b                   12.744(4)
_cell_length_c                   13.811(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1763.9(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.398
_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               4061296
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 0.36877(5) 0.25465(5) 0.21859(4) 0.0405(2) Uani 1 1 d . . .
Cl1 Cl 0.68279(14) 0.47801(13) 0.27700(10) 0.0691(4) Uani 1 1 d . . .
Cl2 Cl 0.50490(17) 0.18774(16) 0.78221(12) 0.0850(5) Uani 1 1 d . . .
N1 N 0.3584(3) 0.3718(3) 0.3130(3) 0.0409(8) Uani 1 1 d . . .
N2 N 0.3688(3) 0.1835(3) 0.4037(3) 0.0399(7) Uani 1 1 d . . .
N3 N 0.5227(3) 0.1675(3) 0.3621(3) 0.0428(8) Uani 1 1 d . . .
N4 N 0.3020(4) 0.3057(3) 0.0971(3) 0.0469(8) Uani 1 1 d . . .
N5 N 0.4134(3) 0.1628(3) 0.0491(3) 0.0462(8) Uani 1 1 d . . .
N6 N 0.3157(3) 0.0170(3) 0.1126(3) 0.0478(9) Uani 1 1 d . . .
C1 C 0.4022(4) 0.4839(4) 0.3032(3) 0.0477(10) Uani 1 1 d . . .
H1 H 0.4376 0.5042 0.2511 0.057 Uiso 1 1 calc R . .
C2 C 0.3974(5) 0.5710(4) 0.3664(4) 0.0547(11) Uani 1 1 d . . .
H2 H 0.4275 0.6481 0.3565 0.066 Uiso 1 1 calc R . .
C3 C 0.3478(5) 0.5425(4) 0.4440(4) 0.0558(12) Uani 1 1 d . . .
H3 H 0.3429 0.5998 0.4876 0.067 Uiso 1 1 calc R . .
C4 C 0.3053(4) 0.4285(4) 0.4568(3) 0.0499(11) Uani 1 1 d . . .
H4 H 0.2726 0.4079 0.5102 0.060 Uiso 1 1 calc R . .
C5 C 0.3110(4) 0.3438(4) 0.3902(3) 0.0390(9) Uani 1 1 d . . .
C6 C 0.2658(4) 0.2184(4) 0.4025(3) 0.0451(10) Uani 1 1 d . . .
H6A H 0.2471 0.2131 0.4666 0.054 Uiso 1 1 calc R . .
H6B H 0.1848 0.1641 0.3457 0.054 Uiso 1 1 calc R . .
C7 C 0.4275(4) 0.1996(3) 0.3311(3) 0.0382(9) Uani 1 1 d . . .
C8 C 0.4252(5) 0.1407(4) 0.4780(3) 0.0492(10) Uani 1 1 d . . .
H8 H 0.4015 0.1225 0.5357 0.059 Uiso 1 1 calc R . .
C9 C 0.5203(4) 0.1302(4) 0.4520(3) 0.0484(10) Uani 1 1 d . . .
H9 H 0.5756 0.1025 0.4880 0.058 Uiso 1 1 calc R . .
C10 C 0.6133(4) 0.1685(5) 0.3067(4) 0.0525(11) Uani 1 1 d . . .
H10A H 0.6261 0.2292 0.2676 0.063 Uiso 1 1 calc R . .
H10B H 0.5737 0.0915 0.2582 0.063 Uiso 1 1 calc R . .
C11 C 0.7452(4) 0.1936(4) 0.3799(4) 0.0519(11) Uani 1 1 d . . .
C12 C 0.8338(5) 0.3084(5) 0.4396(5) 0.0726(15) Uani 1 1 d . . .
H12 H 0.8114 0.3697 0.4343 0.087 Uiso 1 1 calc R . .
C13 C 0.9565(6) 0.3325(7) 0.5077(5) 0.091(2) Uani 1 1 d . . .
H13 H 1.0162 0.4098 0.5479 0.109 Uiso 1 1 calc R . .
C14 C 0.9884(6) 0.2438(8) 0.5153(6) 0.097(2) Uani 1 1 d . . .
H14 H 1.0706 0.2604 0.5609 0.117 Uiso 1 1 calc R . .
C15 C 0.9019(7) 0.1293(8) 0.4569(6) 0.091(2) Uani 1 1 d . . .
H15 H 0.9252 0.0687 0.4633 0.110 Uiso 1 1 calc R . .
C16 C 0.7793(5) 0.1041(5) 0.3883(5) 0.0694(14) Uani 1 1 d . . .
H16 H 0.7206 0.0266 0.3481 0.083 Uiso 1 1 calc R . .
C17 C 0.1975(5) 0.3262(5) 0.0852(4) 0.0602(12) Uani 1 1 d . . .
H17 H 0.1567 0.3139 0.1351 0.072 Uiso 1 1 calc R . .
C18 C 0.1490(7) 0.3641(6) 0.0030(5) 0.0823(18) Uani 1 1 d . . .
H18 H 0.0751 0.3753 -0.0036 0.099 Uiso 1 1 calc R . .
C19 C 0.2102(7) 0.3856(6) -0.0698(5) 0.091(2) Uani 1 1 d . . .
H19 H 0.1821 0.4162 -0.1241 0.109 Uiso 1 1 calc R . .
C20 C 0.3146(6) 0.3608(5) -0.0606(4) 0.0679(14) Uani 1 1 d . . .
H20 H 0.3560 0.3720 -0.1101 0.081 Uiso 1 1 calc R . .
C21 C 0.3573(5) 0.3190(4) 0.0231(3) 0.0500(11) Uani 1 1 d . . .
C22 C 0.4625(5) 0.2824(4) 0.0325(4) 0.0546(11) Uani 1 1 d . . .
H22A H 0.4850 0.2835 -0.0301 0.066 Uiso 1 1 calc R . .
H22B H 0.5418 0.3378 0.0902 0.066 Uiso 1 1 calc R . .
C23 C 0.3671(4) 0.1363(4) 0.1279(3) 0.0425(9) Uani 1 1 d . . .
C24 C 0.3903(5) 0.0610(5) -0.0146(4) 0.0566(12) Uani 1 1 d . . .
H24 H 0.4124 0.0568 -0.0742 0.068 Uiso 1 1 calc R . .
C25 C 0.3305(5) -0.0310(5) 0.0240(4) 0.0590(13) Uani 1 1 d . . .
H25 H 0.3038 -0.1111 -0.0026 0.071 Uiso 1 1 calc R . .
C26 C 0.2508(4) -0.0565(4) 0.1756(4) 0.0530(11) Uani 1 1 d . . .
H26A H 0.3157 -0.0346 0.2439 0.064 Uiso 1 1 calc R . .
H26B H 0.2221 -0.1396 0.1451 0.064 Uiso 1 1 calc R . .
C27 C 0.1328(4) -0.0467(4) 0.1877(3) 0.0493(10) Uani 1 1 d . . .
C28 C 0.0730(5) 0.0091(5) 0.1295(4) 0.0589(12) Uani 1 1 d . . .
H28 H 0.1076 0.0449 0.0812 0.071 Uiso 1 1 calc R . .
C29 C -0.0380(5) 0.0125(6) 0.1417(4) 0.0746(16) Uani 1 1 d . . .
H29 H -0.0770 0.0514 0.1030 0.090 Uiso 1 1 calc R . .
C30 C -0.0892(5) -0.0430(6) 0.2125(4) 0.0791(17) Uani 1 1 d . . .
H30 H -0.1657 -0.0443 0.2194 0.095 Uiso 1 1 calc R . .
C31 C -0.0296(6) -0.0955(6) 0.2718(5) 0.0788(17) Uani 1 1 d . . .
H31 H -0.0635 -0.1307 0.3205 0.095 Uiso 1 1 calc R . .
C32 C 0.0809(5) -0.0965(5) 0.2599(4) 0.0669(14) Uani 1 1 d . . .
H32 H 0.1219 -0.1318 0.3017 0.080 Uiso 1 1 calc R . .
O1 O 0.2914(4) 0.2557(4) 0.6530(3) 0.0754(10) Uani 1 1 d . . .
O2 O 0.1938(13) 0.6548(11) 0.8423(10) 0.185(6) Uiso 0.708(14) 1 d PD . .
O2' O 0.089(2) 0.7013(19) 0.9000(15) 0.134(10) Uiso 0.292(14) 1 d PD . .
C34 C 0.0875(17) 0.6785(17) 0.7946(13) 0.256(8) Uiso 1 1 d D . .
O3 O 0.219(3) 0.724(2) 0.290(2) 0.579(18) Uiso 1 1 d D . .
C35 C 0.116(2) 0.602(2) 0.2356(19) 0.317(11) Uiso 1 1 d D . .
O4 O 0.2112(12) 0.6700(10) 0.0476(9) 0.231(4) Uiso 1 1 d D . .
C36 C 0.176(2) 0.626(2) 0.1345(16) 0.319(11) Uiso 1 1 d D . .
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 C23 1.851(4) . ?
Ni1 C7 1.861(4) . ?
Ni1 N1 1.948(3) . ?
Ni1 N4 1.957(3) . ?
N1 C1 1.330(5) . ?
N1 C5 1.341(5) . ?
N2 C7 1.348(5) . ?
N2 C8 1.366(5) . ?
N2 C6 1.465(5) . ?
N3 C7 1.342(5) . ?
N3 C9 1.375(5) . ?
N3 C10 1.471(5) . ?
N4 C21 1.339(5) . ?
N4 C17 1.346(6) . ?
N5 C23 1.353(5) . ?
N5 C24 1.368(6) . ?
N5 C22 1.446(6) . ?
N6 C23 1.342(5) . ?
N6 C25 1.398(6) . ?
N6 C26 1.457(6) . ?
C1 C2 1.373(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.361(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.367(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.497(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 C9 1.325(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.498(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.370(6) . ?
C11 C12 1.381(7) . ?
C12 C13 1.390(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.342(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.363(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.490(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C24 C25 1.332(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.508(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C32 1.375(7) . ?
C27 C28 1.379(6) . ?
C28 C29 1.388(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.382(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.353(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.368(7) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
O2 C34 1.430(9) . ?
O2' C34 1.447(10) . ?
O3 C35 1.458(10) . ?
O4 C36 1.459(10) . ?
