#------------------------------------------------------------------------------
#$Date: 2009-05-14 17:03:35 +0300 (Thu, 14 May 2009) $
#$Revision: 725 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/7050895.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_7050895
_journal_name_full  'New Journal of Chemistry'
_journal_year       2002
loop_
_publ_author_name
'Zilong Li'
'Wen-Hua Sun'
'Huaiming Hu'
'Biao Wu'
'Haijian Yang'
'Ning Zhu'
'Youliang Hu'
'Xuebing Leng'
'Honggen Wang'
_publ_section_title
;
Synthesis, characterization and their ethylene
oligomerization of novel nickel(II) complexes bearing N, P ligands
;
_chemical_name_common
'[2-Methyl-8-(diphenylphosphino)quinoline]nickel(II) dichloride'
_chemical_melting_point  240
_chemical_formula_sum  'C23 H20 Cl4 N Ni P'
_chemical_formula_weight  541.88
_symmetry_cell_setting  'Triclinic'
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a  10.9073(7)
_cell_length_b  11.0443(3)
_cell_length_c  11.5761(5)
_cell_angle_alpha  95.605(4)
_cell_angle_beta  103.724(6)
_cell_angle_gamma  114.101(6)
_cell_volume  1206.46(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.492
_diffrn_ambient_temperature  293(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 -0.58680(5) -0.42991(4) -0.92174(4) 0.03112(17) Uani 1 1 d . . .
P1 P -0.41537(10) -0.23702(9) -0.78482(8) 0.0307(2) Uani 1 1 d . . .
Cl1 Cl -0.46148(10) -0.57014(9) -0.89145(8) 0.0384(2) Uani 1 1 d . . .
Cl2 Cl -0.73287(11) -0.53881(12) -0.81599(10) 0.0524(3) Uani 1 1 d . . .
N1 N -0.6875(3) -0.3077(3) -0.9671(3) 0.0340(6) Uani 1 1 d . . .
C1 C -0.4043(4) -0.2379(4) -0.6271(3) 0.0365(8) Uani 1 1 d . . .
C2 C -0.4295(7) -0.1533(6) -0.5525(4) 0.0643(14) Uani 1 1 d . . .
H2A H -0.4536 -0.0885 -0.5829 0.077 Uiso 1 1 calc R . .
C3 C -0.4199(8) -0.1619(7) -0.4327(5) 0.0790(18) Uani 1 1 d . . .
H3A H -0.4366 -0.1025 -0.3832 0.095 Uiso 1 1 calc R . .
C4 C -0.3866(6) -0.2560(6) -0.3871(4) 0.0606(12) Uani 1 1 d . . .
H4A H -0.3832 -0.2636 -0.3073 0.073 Uiso 1 1 calc R . .
C5 C -0.3579(7) -0.3401(5) -0.4589(4) 0.0674(14) Uani 1 1 d . . .
H5A H -0.3321 -0.4033 -0.4270 0.081 Uiso 1 1 calc R . .
C6 C -0.3670(7) -0.3316(5) -0.5786(4) 0.0648(14) Uani 1 1 d . . .
H6A H -0.3478 -0.3897 -0.6270 0.078 Uiso 1 1 calc R . .
C7 C -0.2334(4) -0.1582(4) -0.7848(3) 0.0373(8) Uani 1 1 d . . .
C8 C -0.1999(4) -0.1970(4) -0.8859(4) 0.0423(8) Uani 1 1 d . . .
H8A H -0.2701 -0.2655 -0.9507 0.051 Uiso 1 1 calc R . .
C9 C -0.0638(5) -0.1351(5) -0.8916(5) 0.0575(11) Uani 1 1 d . . .
H9A H -0.0427 -0.1616 -0.9602 0.069 Uiso 1 1 calc R . .
C10 C 0.0401(5) -0.0349(6) -0.7963(6) 0.0701(14) Uani 1 1 d . . .
H10A H 0.1318 0.0071 -0.8003 0.084 Uiso 1 1 calc R . .
C11 C 0.0092(5) 0.0036(6) -0.6954(5) 0.0754(16) Uani 1 1 d . . .
H11A H 0.0804 0.0718 -0.6310 0.091 Uiso 1 1 calc R . .
C12 C -0.1265(5) -0.0575(5) -0.6879(4) 0.0574(12) Uani 1 1 d . . .
H12A H -0.1462 -0.0315 -0.6183 0.069 Uiso 1 1 calc R . .
C13 C -0.4830(4) -0.1167(3) -0.8265(3) 0.0321(7) Uani 1 1 d . . .
C14 C -0.4102(4) 0.0211(4) -0.7808(3) 0.0400(8) Uani 1 1 d . . .
H14A H -0.3212 0.0567 -0.7240 0.048 Uiso 1 1 calc R . .
C15 C -0.4667(5) 0.1098(4) -0.8174(4) 0.0454(9) Uani 1 1 d . . .
H15A H -0.4151 0.2029 -0.7852 0.054 Uiso 1 1 calc R . .
C16 C -0.5957(5) 0.0601(4) -0.8992(4) 0.0447(9) Uani 1 1 d . . .
H16A H -0.6335 0.1191 -0.9218 0.054 Uiso 1 1 calc R . .
C17 C -0.6746(4) -0.0809(4) -0.9513(3) 0.0386(8) Uani 1 1 d . . .
C18 C -0.8064(4) -0.1362(5) -1.0404(4) 0.0461(9) Uani 1 1 d . . .
H18A H -0.8468 -0.0801 -1.0664 0.055 Uiso 1 1 calc R . .
C19 C -0.8745(4) -0.2712(5) -1.0883(4) 0.0508(10) Uani 1 1 d . . .
H19A H -0.9627 -0.3082 -1.1467 0.061 Uiso 1 1 calc R . .
C20 C -0.8128(4) -0.3567(4) -1.0505(4) 0.0424(8) Uani 1 1 d . . .
C21 C -0.6168(4) -0.1706(4) -0.9159(3) 0.0333(7) Uani 1 1 d . . .
C22 C -0.8886(5) -0.5061(5) -1.1070(4) 0.0556(11) Uani 1 1 d . . .
H22A H -0.8339 -0.5499 -1.0707 0.083 Uiso 1 1 calc R . .
H22B H -0.9014 -0.5196 -1.1930 0.083 Uiso 1 1 calc R . .
H22C H -0.9789 -0.5445 -1.0933 0.083 Uiso 1 1 calc R . .
C23 C -0.1896(15) 0.3779(14) -0.4297(11) 0.170(5) Uani 1 1 d . . .
Cl3 Cl -0.2039(5) 0.4149(5) -0.5771(4) 0.1358(14) Uani 0.70 1 d P A 1
Cl4 Cl -0.1781(9) 0.2310(8) -0.4203(8) 0.190(3) Uani 0.70 1 d P A 1
Cl3' Cl -0.164(3) 0.340(2) -0.564(3) 0.38(2) Uani 0.30 1 d P A 2
Cl4' Cl -0.145(4) 0.243(3) -0.391(5) 0.68(6) Uani 0.30 1 d P A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0361(3) 0.0288(2) 0.0280(2) 0.00456(16) 0.00830(18) 0.01517(19)
P1 0.0351(4) 0.0304(4) 0.0259(4) 0.0046(3) 0.0081(3) 0.0149(4)
Cl1 0.0552(5) 0.0382(5) 0.0312(4) 0.0103(3) 0.0138(4) 0.0287(4)
Cl2 0.0459(5) 0.0647(7) 0.0492(6) 0.0250(5) 0.0207(5) 0.0212(5)
N1 0.0353(15) 0.0370(15) 0.0334(15) 0.0084(12) 0.0115(12) 0.0191(13)
C1 0.0409(18) 0.0336(18) 0.0266(16) 0.0051(13) 0.0048(14) 0.0119(15)
C2 0.099(4) 0.083(4) 0.044(2) 0.027(2) 0.037(3) 0.061(3)
C3 0.122(5) 0.110(5) 0.047(3) 0.029(3) 0.047(3) 0.078(4)
C4 0.068(3) 0.072(3) 0.033(2) 0.017(2) 0.016(2) 0.022(3)
C5 0.102(4) 0.063(3) 0.038(2) 0.020(2) 0.009(2) 0.041(3)
C6 0.109(4) 0.060(3) 0.041(2) 0.015(2) 0.019(3) 0.054(3)
C7 0.0359(18) 0.0374(19) 0.0365(18) 0.0076(15) 0.0087(15) 0.0158(15)
C8 0.046(2) 0.0385(19) 0.047(2) 0.0089(16) 0.0176(18) 0.0211(17)
C9 0.052(2) 0.062(3) 0.070(3) 0.017(2) 0.032(2) 0.029(2)
C10 0.041(2) 0.078(4) 0.086(4) 0.017(3) 0.025(3) 0.018(2)
C11 0.037(2) 0.081(4) 0.071(3) -0.004(3) 0.007(2) 0.001(2)
C12 0.042(2) 0.066(3) 0.045(2) -0.001(2) 0.0079(19) 0.011(2)
C13 0.0432(18) 0.0320(16) 0.0289(16) 0.0097(13) 0.0170(14) 0.0202(15)
C14 0.052(2) 0.0341(18) 0.0337(18) 0.0054(14) 0.0148(16) 0.0186(16)
C15 0.071(3) 0.0325(18) 0.040(2) 0.0101(15) 0.026(2) 0.0242(19)
C16 0.069(3) 0.040(2) 0.049(2) 0.0210(17) 0.034(2) 0.035(2)
C17 0.049(2) 0.044(2) 0.0395(19) 0.0173(16) 0.0239(17) 0.0293(17)
C18 0.047(2) 0.059(3) 0.053(2) 0.025(2) 0.0228(19) 0.036(2)
C19 0.038(2) 0.066(3) 0.056(3) 0.021(2) 0.0113(19) 0.030(2)
C20 0.0367(18) 0.050(2) 0.041(2) 0.0113(17) 0.0108(16) 0.0202(17)
C21 0.0398(18) 0.0370(18) 0.0337(17) 0.0124(14) 0.0200(15) 0.0215(15)
C22 0.043(2) 0.050(2) 0.055(3) 0.000(2) -0.0020(19) 0.0142(19)
C23 0.200(13) 0.169(11) 0.109(8) -0.032(8) -0.002(8) 0.092(10)
Cl3 0.115(3) 0.150(4) 0.099(2) 0.015(2) 0.0070(19) 0.035(3)
Cl4 0.219(7) 0.146(6) 0.184(5) 0.008(4) -0.007(5) 0.104(5)
Cl3' 0.31(3) 0.19(2) 0.35(3) -0.04(2) -0.09(3) -0.028(19)
Cl4' 0.56(5) 0.123(13) 0.83(8) -0.16(3) -0.56(6) 0.14(2)
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 2.093(3) . ?
Ni1 Cl2 2.2653(10) . ?
Ni1 P1 2.2865(10) . ?
Ni1 Cl1 2.3439(9) 2_443 ?
Ni1 Cl1 2.4490(10) . ?
P1 C1 1.802(4) . ?
P1 C7 1.813(4) . ?
P1 C13 1.817(4) . ?
Cl1 Ni1 2.3439(9) 2_443 ?
N1 C20 1.327(5) . ?
N1 C21 1.376(5) . ?
C1 C2 1.364(6) . ?
C1 C6 1.378(6) . ?
C2 C3 1.382(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.347(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.364(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.381(6) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.385(5) . ?
C7 C12 1.390(6) . ?
C8 C9 1.380(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.367(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.366(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.382(7) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.372(5) . ?
C13 C21 1.417(5) . ?
C14 C15 1.403(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.347(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.416(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.400(6) . ?
C17 C21 1.419(5) . ?
C18 C19 1.350(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.413(6) . ?
C19 H19A 0.9300 . ?
C20 C22 1.501(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 Cl4 1.689(15) . ?
C23 Cl3' 1.69(4) . ?
C23 Cl3 1.779(15) . ?
C23 Cl4' 1.82(3) . ?
Cl3' Cl4' 2.38(6) . ?