#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/25/4062558.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_4062558
loop_
_publ_author_name
'Speiser Fredy'
'Braunstein Pierre'
'Saussine Lucien'
_publ_section_title
;
New nickel ethylene oligomerization catalysts bearing bidentate
P,N-phosphinopyridine ligands
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034198i
_journal_year                    2004
_chemical_formula_moiety         'C20 H20 Cl2 N Ni P, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C20.5 H21 Cl3 N Ni P'
_chemical_formula_weight         477.41
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   9.209(5)
_cell_length_b                   9.209(5)
_cell_length_c                   50.400(5)
_cell_measurement_temperature    173(2)
_cell_volume                     4274(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.484
_cod_original_formula_sum        'C20.50 H21 Cl3 N Ni P'
_cod_database_code               4062558
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+1/4'
'-y+1/2, x+1/2, z+3/4'
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 0.57588(5) -0.00946(4) 0.302113(9) 0.02487(12) Uani 1 1 d . . .
Cl1 Cl 0.47831(10) -0.20266(9) 0.319004(19) 0.0355(2) Uani 1 1 d . . .
Cl2 Cl 0.71407(11) -0.14010(10) 0.274992(19) 0.0383(2) Uani 1 1 d . . .
P1 P 0.43905(9) 0.11593(9) 0.327311(18) 0.02354(19) Uani 1 1 d . . .
N1 N 0.6581(3) 0.1792(3) 0.29300(5) 0.0271(7) Uani 1 1 d . . .
C1 C 0.5275(3) 0.1399(3) 0.35912(7) 0.0254(7) Uani 1 1 d . . .
C2 C 0.4951(4) 0.0416(4) 0.37936(7) 0.0340(8) Uani 1 1 d . . .
C3 C 0.5697(4) 0.0473(4) 0.40323(8) 0.0424(10) Uani 1 1 d . . .
C4 C 0.6759(4) 0.1516(4) 0.40724(7) 0.0364(9) Uani 1 1 d . . .
C5 C 0.7094(4) 0.2472(4) 0.38701(8) 0.0325(9) Uani 1 1 d . . .
C6 C 0.6377(4) 0.2422(4) 0.36309(7) 0.0286(8) Uani 1 1 d . . .
C7 C 0.2518(3) 0.0747(4) 0.33458(7) 0.0287(8) Uani 1 1 d . . .
C8 C 0.1842(4) 0.1429(4) 0.35594(8) 0.0334(9) Uani 1 1 d . . .
C9 C 0.0358(4) 0.1269(4) 0.35967(8) 0.0395(10) Uani 1 1 d . . .
C10 C -0.0442(4) 0.0436(4) 0.34222(9) 0.0431(11) Uani 1 1 d . . .
C11 C 0.0227(4) -0.0276(4) 0.32149(9) 0.0436(11) Uani 1 1 d . . .
C12 C 0.1707(4) -0.0118(4) 0.31743(7) 0.0334(9) Uani 1 1 d . . .
C13 C 0.4335(4) 0.2906(3) 0.30856(7) 0.0279(8) Uani 1 1 d . . .
C14 C 0.3807(4) 0.4196(4) 0.32501(8) 0.0356(9) Uani 1 1 d . . .
C15 C 0.3278(4) 0.2675(4) 0.28483(8) 0.0364(9) Uani 1 1 d . . .
C16 C 0.5849(4) 0.3049(3) 0.29751(7) 0.0266(8) Uani 1 1 d . . .
C17 C 0.6439(4) 0.4396(4) 0.29154(7) 0.0307(8) Uani 1 1 d . . .
C18 C 0.7824(4) 0.4469(4) 0.28111(7) 0.0349(9) Uani 1 1 d . . .
C19 C 0.8597(4) 0.3223(4) 0.27723(7) 0.0359(9) Uani 1 1 d . . .
C20 C 0.7957(4) 0.1908(4) 0.28331(7) 0.0332(9) Uani 1 1 d . . .
Cl3 Cl 0.3097(3) -0.1251(2) 0.23462(5) 0.1601(11) Uani 1 1 d . . .
C21 C 0.2908(7) -0.2908(7) 0.2500 0.086(2) Uani 1 2 d S . .
H1 H 0.4219 -0.0308 0.3768 0.046 Uiso 1 1 d . . .
H2 H 0.5484 -0.0204 0.4170 0.058 Uiso 1 1 d . . .
H3 H 0.7248 0.1575 0.4239 0.049 Uiso 1 1 d . . .
H4 H 0.7848 0.3170 0.3901 0.043 Uiso 1 1 d . . .
H5 H 0.6644 0.3093 0.3487 0.044 Uiso 1 1 d . . .
H6 H 0.2418 0.1996 0.3684 0.044 Uiso 1 1 d . . .
H7 H -0.0122 0.1727 0.3748 0.051 Uiso 1 1 d . . .
H8 H -0.1486 0.0378 0.3448 0.056 Uiso 1 1 d . . .
H9 H -0.0333 -0.0885 0.3097 0.061 Uiso 1 1 d . . .
H10 H 0.2166 -0.0628 0.3027 0.045 Uiso 1 1 d . . .
H11 H 0.4443 0.4340 0.3398 0.047 Uiso 1 1 d . . .
H12 H 0.3792 0.5049 0.3146 0.047 Uiso 1 1 d . . .
H13 H 0.2851 0.4012 0.3317 0.047 Uiso 1 1 d . . .
H14 H 0.3595 0.1872 0.2743 0.049 Uiso 1 1 d . . .
H15 H 0.2320 0.2485 0.2910 0.049 Uiso 1 1 d . . .
H16 H 0.3261 0.3523 0.2739 0.049 Uiso 1 1 d . . .
H17 H 0.5860 0.5258 0.2944 0.042 Uiso 1 1 d . . .
H18 H 0.8252 0.5404 0.2768 0.048 Uiso 1 1 d . . .
H19 H 0.9575 0.3262 0.2706 0.045 Uiso 1 1 d . . .
H20 H 0.8485 0.1018 0.2801 0.045 Uiso 1 1 d . . .
H21 H 0.3686 -0.3048 0.2630 0.100 Uiso 0.50 1 d P . .
H22 H 0.3048 -0.3686 0.2370 0.100 Uiso 0.50 1 d P . .
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 N1 1.950(3) . ?
Ni1 P1 2.1294(12) . ?
Ni1 Cl1 2.1674(14) . ?
Ni1 Cl2 2.2215(12) . ?
P1 C7 1.804(3) . ?
P1 C1 1.812(3) . ?
P1 C13 1.866(3) . ?
N1 C16 1.359(4) . ?
N1 C20 1.362(4) . ?
C1 C2 1.396(5) . ?
C1 C6 1.399(5) . ?
C2 C3 1.386(5) . ?
C3 C4 1.386(5) . ?
C4 C5 1.381(5) . ?
C5 C6 1.375(5) . ?
C7 C8 1.393(5) . ?
C7 C12 1.392(5) . ?
C8 C9 1.387(5) . ?
C9 C10 1.380(6) . ?
C10 C11 1.379(6) . ?
C11 C12 1.387(5) . ?
C13 C16 1.507(5) . ?
C13 C14 1.528(5) . ?
C13 C15 1.556(5) . ?
C16 C17 1.387(5) . ?
C17 C18 1.381(5) . ?
C18 C19 1.364(5) . ?
C19 C20 1.382(5) . ?
Cl3 C21 1.720(5) . ?
C21 Cl3 1.720(5) 5 ?
