#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:08:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180062 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/08/7050895.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
loop_
_publ_author_name
'Sun, Wen-Hua'
'Li, Zilong'
'Hu, Huaiming'
'Wu, Biao'
'Yang, Haijian'
'Zhu, Ning'
'Leng, Xuebing'
'Wang, Honggen'
_publ_section_title
;
 Synthesis and characterization of novel nickel(ii) complexes bearing
 N,P ligands and their catalytic activity in ethylene oligomerization
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1474
_journal_paper_doi               10.1039/b203738f
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C23 H20 Cl4 N Ni P'
_chemical_formula_weight         541.88
_chemical_melting_point          240
_chemical_name_common
'[2-Methyl-8-(diphenylphosphino)quinoline]nickel(II) dichloride'
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.605(4)
_cell_angle_beta                 103.724(6)
_cell_angle_gamma                114.101(6)
_cell_formula_units_Z            2
_cell_length_a                   10.9073(7)
_cell_length_b                   11.0443(3)
_cell_length_c                   11.5761(5)
_cell_measurement_reflns_used    5387
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.07
_cell_volume                     1206.47(13)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2001)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2001)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2001)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8314
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_T_max  0.8261
_exptl_absorpt_correction_T_min  0.6843
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'PSI scans'
_exptl_crystal_colour            'Light green'
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0920P)²+1.0914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                4221
_reflns_number_total             5387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203738f.txt
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_original_cell_volume        1206.46(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050895
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 -0.58680(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_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 Cl2 93.37(9) . . ?
N1 Ni1 P1 84.48(9) . . ?
Cl2 Ni1 P1 104.64(4) . . ?
N1 Ni1 Cl1 89.37(8) . 2_443 ?
Cl2 Ni1 Cl1 146.99(4) . 2_443 ?
P1 Ni1 Cl1 108.37(4) . 2_443 ?
N1 Ni1 Cl1 173.11(8) . . ?
Cl2 Ni1 Cl1 92.69(4) . . ?
P1 Ni1 Cl1 97.15(4) . . ?
Cl1 Ni1 Cl1 83.76(3) 2_443 . ?
C1 P1 C7 104.51(18) . . ?
C1 P1 C13 106.98(16) . . ?
C7 P1 C13 105.03(17) . . ?
C1 P1 Ni1 115.39(12) . . ?
C7 P1 Ni1 123.60(12) . . ?
C13 P1 Ni1 99.71(12) . . ?
Ni1 Cl1 Ni1 96.24(3) 2_443 . ?
C20 N1 C21 119.1(3) . . ?
C20 N1 Ni1 121.9(3) . . ?
C21 N1 Ni1 118.8(2) . . ?
C2 C1 C6 117.8(4) . . ?
C2 C1 P1 125.1(3) . . ?
C6 C1 P1 117.1(3) . . ?
C1 C2 C3 121.3(5) . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 H2A 119.3 . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C1 C6 C5 120.7(5) . . ?
C1 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C8 C7 C12 118.7(4) . . ?
C8 C7 P1 119.0(3) . . ?
C12 C7 P1 122.2(3) . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 120.9(5) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C11 C12 C7 119.6(4) . . ?
C11 C12 H12A 120.2 . . ?
C7 C12 H12A 120.2 . . ?
C14 C13 C21 119.2(3) . . ?
C14 C13 P1 124.1(3) . . ?
C21 C13 P1 116.6(3) . . ?
C13 C14 C15 121.7(4) . . ?
C13 C14 H14A 119.1 . . ?
C15 C14 H14A 119.1 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 120.8(4) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C18 C17 C16 122.7(4) . . ?
C18 C17 C21 117.9(4) . . ?
C16 C17 C21 119.4(4) . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
N1 C20 C19 121.5(4) . . ?
N1 C20 C22 118.8(4) . . ?
C19 C20 C22 119.7(4) . . ?
N1 C21 C13 119.8(3) . . ?
N1 C21 C17 121.3(3) . . ?
C13 C21 C17 118.8(3) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Cl4 C23 Cl3' 78.9(12) . . ?
Cl4 C23 Cl3 113.8(7) . . ?
Cl3' C23 Cl3 36.5(11) . . ?
Cl4 C23 Cl4' 12.4(9) . . ?
Cl3' C23 Cl4' 85(2) . . ?
Cl3 C23 Cl4' 122(2) . . ?
C23 Cl3' Cl4' 49.6(15) . . ?
C23 Cl4' Cl3' 45.2(13) . . ?
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) . ?
