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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/03/4060335.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_4060335
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_moiety         'C28 H50 N4 Ni1 Si4'
_chemical_formula_sum            'C28 H50 N4 Ni Si4'
_chemical_formula_weight         613.78
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 129.923(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.7070(12)
_cell_length_b                   8.8830(6)
_cell_length_c                   20.4120(12)
_cell_measurement_temperature    230.0(1)
_cell_volume                     3713.8(4)
_diffrn_ambient_temperature      230.0(1)
_exptl_crystal_density_diffrn    1.098
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C28 H50 N4 Ni1 Si4'
_cod_database_code               4060335
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.0000 0.91297(10) 0.7500 0.0637(3) Uani 1 2 d S . .
Si1 Si 1.05006(6) 0.65715(18) 0.67295(8) 0.0738(5) Uani 1 1 d . . .
Si2 Si 0.85425(6) 1.06815(16) 0.57511(8) 0.0663(4) Uani 1 1 d . . .
N1 N 1.00060(16) 0.7912(4) 0.6670(2) 0.0639(10) Uani 1 1 d . . .
N2 N 0.92247(15) 0.9545(4) 0.6290(2) 0.0591(10) Uani 1 1 d . . .
C1 C 0.90191(18) 0.7997(5) 0.5132(2) 0.0544(11) Uani 1 1 d . . .
C2 C 0.8598(2) 0.6805(7) 0.4849(3) 0.0842(16) Uani 1 1 d . . .
H2 H 0.8571 0.6295 0.5229 0.086(16) Uiso 1 1 calc R . .
C3 C 0.8212(2) 0.6352(7) 0.4001(3) 0.0918(17) Uani 1 1 d . . .
H3 H 0.7934 0.5521 0.3825 0.078(15) Uiso 1 1 calc R . .
C4 C 0.8216(2) 0.7046(7) 0.3418(3) 0.0743(14) Uani 1 1 d . . .
C5 C 0.8625(3) 0.8217(8) 0.3699(3) 0.0910(17) Uani 1 1 d . . .
H5 H 0.8639 0.8731 0.3308 0.12(2) Uiso 1 1 calc R . .
C6 C 0.9033(3) 0.8705(7) 0.4550(3) 0.0858(16) Uani 1 1 d . . .
H6 H 0.9317 0.9522 0.4721 0.076(15) Uiso 1 1 calc R . .
C7 C 0.7783(2) 0.6592(7) 0.2502(3) 0.107(2) Uani 1 1 d . . .
H7A H 0.7522 0.5732 0.2412 0.161 Uiso 1 1 calc R . .
H7B H 0.8048 0.6325 0.2348 0.161 Uiso 1 1 calc R . .
H7C H 0.7498 0.7424 0.2148 0.161 Uiso 1 1 calc R . .
C8 C 1.0132(3) 0.4709(8) 0.6344(5) 0.182(4) Uani 1 1 d . . .
H8A H 0.9757 0.4765 0.5740 0.273 Uiso 1 1 calc R . .
H8B H 0.9993 0.4362 0.6656 0.273 Uiso 1 1 calc R . .
H8C H 1.0450 0.4012 0.6431 0.273 Uiso 1 1 calc R . .
C9 C 1.0756(4) 0.7119(10) 0.6126(5) 0.199(4) Uani 1 1 d . . .
H9A H 1.0958 0.8106 0.6312 0.299 Uiso 1 1 calc R . .
H9B H 1.0379 0.7150 0.5523 0.299 Uiso 1 1 calc R . .
H9C H 1.1069 0.6392 0.6223 0.299 Uiso 1 1 calc R . .
C10 C 1.1208(3) 0.6462(11) 0.7862(4) 0.213(5) Uani 1 1 d . . .
H10A H 1.1406 0.7450 0.8067 0.320 Uiso 1 1 calc R . .
H10B H 1.1523 0.5761 0.7945 0.320 Uiso 1 1 calc R . .
H10C H 1.1072 0.6116 0.8177 0.320 Uiso 1 1 calc R . .
C11 C 0.9427(2) 0.8502(5) 0.6044(3) 0.0596(12) Uani 1 1 d . . .
C12 C 0.8542(3) 1.2106(7) 0.5088(4) 0.135(3) Uani 1 1 d . . .
H12A H 0.8513 1.1604 0.4643 0.203 Uiso 1 1 calc R . .
H12B H 0.8942 1.2688 0.5443 0.203 Uiso 1 1 calc R . .
H12C H 0.8170 1.2771 0.4830 0.203 Uiso 1 1 calc R . .
C13 C 0.7771(2) 0.9626(8) 0.5050(4) 0.143(3) Uani 1 1 d . . .
H13A H 0.7745 0.9127 0.4606 0.214 Uiso 1 1 calc R . .
H13B H 0.7407 1.0316 0.4791 0.214 Uiso 1 1 calc R . .
H13C H 0.7755 0.8881 0.5383 0.214 Uiso 1 1 calc R . .
C14 C 0.8581(3) 1.1596(10) 0.6588(4) 0.173(4) Uani 1 1 d . . .
H14A H 0.8579 1.0835 0.6927 0.259 Uiso 1 1 calc R . .
H14B H 0.8206 1.2251 0.6327 0.259 Uiso 1 1 calc R . .
H14C H 0.8978 1.2186 0.6952 0.259 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 N2 1.990(3) . ?
Ni1 N1 2.019(3) . ?
Si1 N1 1.723(4) . ?
Si1 C9 1.816(7) . ?
Si1 C10 1.821(6) . ?
Si1 C8 1.825(7) . ?
Si2 N2 1.725(3) . ?
Si2 C14 1.833(5) . ?
Si2 C13 1.841(6) . ?
Si2 C12 1.852(5) . ?
N1 C11 1.327(5) . ?
N2 C11 1.323(5) . ?
C1 C6 1.366(6) . ?
C1 C2 1.373(6) . ?
C1 C11 1.501(5) . ?
C2 C3 1.390(6) . ?
C2 H2 0.9400 . ?
C3 C4 1.346(7) . ?
C3 H3 0.9400 . ?
C4 C5 1.342(7) . ?
C4 C7 1.491(6) . ?
C5 C6 1.402(6) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
