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#$Date: 2015-03-13 03:30:41 +0200 (Fri, 13 Mar 2015) $
#$Revision: 133872 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/03/4060329.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_4060329
loop_
_publ_author_name
'Nelkenbaum, Elza'
'Kapon, Moshe'
'Eisen, Moris S.'
_publ_section_title
;
Synthesis and Molecular Structures of Neutral Nickel Complexes. Catalytic 
Activity of (Benzamidinato)(acetylacetonato)nickel for the Addition 
Polymerization of Norbornene, the Oligomerization of Ethylene, 
and the Dimerization of Propylene
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2645
_journal_page_last               2659
_journal_paper_doi               10.1021/om0490379
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C26 H46 N4 Ni2 Si4'
_chemical_formula_weight         644.45
_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                106.974(2)
_cell_angle_beta                 108.096(2)
_cell_angle_gamma                91.455(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3643(5)
_cell_length_b                   12.0823(6)
_cell_length_c                   13.7054(7)
_cell_measurement_temperature    230.0(2)
_cell_volume                     1696.84(14)
_diffrn_ambient_temperature      230.0(2)
_exptl_crystal_density_diffrn    1.261
_cod_database_code               4060329
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 0.28727(8) 0.25666(7) 0.53759(6) 0.0377(3) Uani 1 1 d . . .
Ni2 Ni 0.47170(8) 0.25313(7) 0.50196(6) 0.0399(3) Uani 1 1 d . . .
Si1 Si 0.28442(17) 0.29493(16) 0.76639(14) 0.0399(5) Uani 1 1 d . . .
C2 C 0.1787(7) 0.3970(6) 0.7166(6) 0.060(2) Uani 1 1 d . . .
H2A H 0.2277 0.4662 0.7228 0.09(3) Uiso 1 1 calc R . .
H2B H 0.1248 0.4176 0.7592 0.10(3) Uiso 1 1 calc R . .
H2C H 0.1292 0.3597 0.6422 0.10(3) Uiso 1 1 calc R . .
C3 C 0.1887(7) 0.1597(6) 0.7532(7) 0.061(2) Uani 1 1 d . . .
H3A H 0.2429 0.1072 0.7790 0.08(3) Uiso 1 1 calc R . .
H3B H 0.1398 0.1225 0.6786 0.25(7) Uiso 1 1 calc R . .
H3C H 0.1342 0.1799 0.7952 0.07(2) Uiso 1 1 calc R . .
C4 C 0.3695(7) 0.3714(7) 0.9116(5) 0.059(2) Uani 1 1 d . . .
H4A H 0.4191 0.4407 0.9189 0.07(2) Uiso 1 1 calc R . .
H4B H 0.4229 0.3209 0.9418 0.06(2) Uiso 1 1 calc R . .
H4C H 0.3107 0.3920 0.9491 0.06(2) Uiso 1 1 calc R . .
N5 N 0.3730(5) 0.2596(4) 0.6794(4) 0.0333(13) Uani 1 1 d . . .
C6 C 0.4893(6) 0.2338(5) 0.7016(5) 0.0357(17) Uani 1 1 d . . .
C7 C 0.5567(6) 0.2225(6) 0.8097(5) 0.0411(17) Uani 1 1 d . . .
C8 C 0.5270(8) 0.1282(7) 0.8400(6) 0.058(2) Uani 1 1 d . . .
H8 H 0.4621 0.0708 0.7921 0.06(2) Uiso 1 1 calc R . .
C9 C 0.5915(10) 0.1181(10) 0.9392(8) 0.087(3) Uani 1 1 d . . .
H9 H 0.5704 0.0538 0.9575 0.14(4) Uiso 1 1 calc R . .
C10 C 0.6864(10) 0.2017(12) 1.0111(8) 0.099(4) Uani 1 1 d . . .
H10 H 0.7297 0.1952 1.0785 0.11(3) Uiso 1 1 calc R . .
C11 C 0.7182(8) 0.2976(10) 0.9824(7) 0.086(3) Uani 1 1 d . . .
H11 H 0.7824 0.3551 1.0316 0.08(3) Uiso 1 1 calc R . .
C12 C 0.6566(7) 0.3077(7) 0.8841(6) 0.057(2) Uani 1 1 d . . .
H12 H 0.6801 0.3709 0.8655 0.04(2) Uiso 1 1 calc R . .
N13 N 0.5492(4) 0.2177(4) 0.6296(4) 0.0326(13) Uani 1 1 d . . .
Si14 Si 0.69009(17) 0.16062(17) 0.63366(16) 0.0444(5) Uani 1 1 d . . .
C15 C 0.7282(8) 0.0511(7) 0.7061(7) 0.069(2) Uani 1 1 d . . .
H15A H 0.6598 -0.0105 0.6773 0.12(4) Uiso 1 1 calc R . .
H15B H 0.7424 0.0879 0.7817 0.16(5) Uiso 1 1 calc R . .
H15C H 0.8020 0.0194 0.6967 0.10(3) Uiso 1 1 calc R . .
C16 C 0.8234(7) 0.2794(7) 0.6911(7) 0.072(2) Uani 1 1 d . . .
H16A H 0.8047 0.3365 0.6543 0.13(4) Uiso 1 1 calc R . .
H16B H 0.8971 0.2473 0.6820 0.06(2) Uiso 1 1 calc R . .
H16C H 0.8370 0.3155 0.7668 0.06(2) Uiso 1 1 calc R . .
C17 C 0.6729(7) 0.0847(6) 0.4896(5) 0.056(2) Uani 1 1 d . . .
H17A H 0.6539 0.1387 0.4492 0.043(18) Uiso 1 1 calc R . .
H17B H 0.6065 0.0211 0.4599 0.08(2) Uiso 1 1 calc R . .
H17C H 0.7495 0.0551 0.4855 0.17(5) Uiso 1 1 calc R . .
N18 N 0.2019(4) 0.2527(4) 0.3952(4) 0.0332(13) Uani 1 1 d . . .
Si19 Si 0.04044(17) 0.21452(17) 0.35386(15) 0.0440(5) Uani 1 1 d . . .
C20 C 0.0184(7) 0.1333(7) 0.4444(6) 0.062(2) Uani 1 1 d . . .
H20A H 0.0607 0.0652 0.4349 0.06(2) Uiso 1 1 calc R . .
H20B H -0.0691 0.1102 0.4269 0.07(2) Uiso 1 1 calc R . .
H20C H 0.0521 0.1825 0.5183 0.08(3) Uiso 1 1 calc R . .
C21 C -0.0431(8) 0.3466(8) 0.3745(9) 0.089(3) Uani 1 1 d . . .
H21A H -0.0319 0.3900 0.3288 0.15(5) Uiso 1 1 calc R . .
H21B H -0.0098 0.3947 0.4488 0.13(4) Uiso 1 1 calc R . .
H21C H -0.1305 0.3227 0.3565 0.14(4) Uiso 1 1 calc R . .
C22 C -0.0320(7) 0.1163(7) 0.2120(5) 0.058(2) Uani 1 1 d . . .
H22A H 0.0108 0.0487 0.2011 0.09(3) Uiso 1 1 calc R . .
H22B H -0.0259 0.1571 0.1628 0.12(3) Uiso 1 1 calc R . .
H22C H -0.1183 0.0926 0.1990 0.06(2) Uiso 1 1 calc R . .
C23 C 0.2703(7) 0.2750(5) 0.3376(5) 0.0386(17) Uani 1 1 d . . .
C24 C 0.2043(6) 0.2822(6) 0.2267(5) 0.0433(19) Uani 1 1 d . . .
C25 C 0.2031(7) 0.1964(7) 0.1352(6) 0.061(2) Uani 1 1 d . . .
H25 H 0.2457 0.1329 0.1420 0.012(15) Uiso 1 1 calc R . .
C26 C 0.1407(8) 0.2018(9) 0.0335(7) 0.076(3) Uani 1 1 d . . .
H26 H 0.1390 0.1416 -0.0276 0.06(2) Uiso 1 1 calc R . .
C27 C 0.0807(9) 0.2974(11) 0.0234(9) 0.097(4) Uani 1 1 d . . .
H27 H 0.0411 0.3030 -0.0451 0.11(3) Uiso 1 1 calc R . .
C28 C 0.0786(9) 0.3836(11) 0.1118(8) 0.084(3) Uani 1 1 d . . .
H28 H 0.0363 0.4472 0.1043 0.16(6) Uiso 1 1 calc R . .
C29 C 0.1398(6) 0.3758(7) 0.2125(6) 0.054(2) Uani 1 1 d . . .
H29 H 0.1382 0.4349 0.2731 0.024(16) Uiso 1 1 calc R . .
N30 N 0.3960(5) 0.2879(4) 0.3743(4) 0.0387(14) Uani 1 1 d . . .
Si31 Si 0.50009(18) 0.33935(17) 0.32231(15) 0.0460(6) Uani 1 1 d . . .
C32 C 0.6379(6) 0.4131(7) 0.4425(6) 0.059(2) Uani 1 1 d . . .
H32A H 0.6139 0.4768 0.4902 0.10(3) Uiso 1 1 calc R . .
H32B H 0.7010 0.4423 0.4200 0.09(3) Uiso 1 1 calc R . .
H32C H 0.6703 0.3584 0.4796 0.030(17) Uiso 1 1 calc R . .
C33 C 0.5494(8) 0.2160(7) 0.2323(7) 0.075(3) Uani 1 1 d . . .
H33A H 0.4792 0.1774 0.1690 0.06(2) Uiso 1 1 calc R . .
H33B H 0.5806 0.1617 0.2701 0.09(3) Uiso 1 1 calc R . .
H33C H 0.6138 0.2453 0.2112 0.14(4) Uiso 1 1 calc R . .
C34 C 0.4442(7) 0.4463(7) 0.2485(6) 0.067(2) Uani 1 1 d . . .
H34A H 0.4187 0.5106 0.2944 0.024(17) Uiso 1 1 calc R . .
H34B H 0.3747 0.4087 0.1843 0.06(2) Uiso 1 1 calc R . .
H34C H 0.5105 0.4746 0.2290 0.10(3) 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 N5 1.874(5) . ?
Ni1 N18 1.876(5) . ?
Ni1 Ni2 2.2938(12) . ?
Ni2 N30 1.868(5) . ?
Ni2 N13 1.876(5) . ?
Si1 N5 1.757(5) . ?
Si1 C4 1.853(6) . ?
Si1 C2 1.868(7) . ?
Si1 C3 1.871(6) . ?
N5 C6 1.328(8) . ?
C6 N13 1.336(7) . ?
C6 C7 1.491(8) . ?
C7 C8 1.388(8) . ?
C7 C12 1.413(9) . ?
C8 C9 1.372(10) . ?
C9 C10 1.363(12) . ?
C10 C11 1.399(12) . ?
C11 C12 1.355(10) . ?
N13 Si14 1.750(5) . ?
Si14 C15 1.858(7) . ?
Si14 C16 1.860(6) . ?
Si14 C17 1.863(6) . ?
N18 C23 1.339(6) . ?
N18 Si19 1.749(5) . ?
Si19 C20 1.860(6) . ?
Si19 C22 1.864(6) . ?
Si19 C21 1.873(8) . ?
C23 N30 1.348(8) . ?
C23 C24 1.500(9) . ?
C24 C25 1.371(9) . ?
C24 C29 1.392(10) . ?
C25 C26 1.375(10) . ?
C26 C27 1.376(13) . ?
C27 C28 1.355(13) . ?
C28 C29 1.371(10) . ?
N30 Si31 1.743(4) . ?
Si31 C32 1.852(7) . ?
Si31 C33 1.859(8) . ?
Si31 C34 1.872(7) . ?
