#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:52:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179868 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/64/7016462.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_7016462
loop_
_publ_author_name
'Yu, Jiangang'
'Zeng, Yanning'
'Huang, Wei'
'Hao, Xiang'
'Sun, Wen-Hua'
_publ_section_title
;
 N-(5,6,7-Trihydroquinolin-8-ylidene)arylaminonickel dichlorides as
 highly active single-site pro-catalysts in ethylene polymerization.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8436
_journal_page_last               8443
_journal_paper_doi               10.1039/c1dt10541h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C36 H44 Cl4 N4 Ni2 O2'
_chemical_formula_weight         823.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'by CrystalClear-SM 1.4.0 r12'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.372(2)
_cell_length_b                   9.794(2)
_cell_length_c                   16.445(3)
_cell_measurement_reflns_used    5587
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.75
_cell_volume                     1825.1(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21761
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  0.8608
_exptl_absorpt_correction_T_min  0.6561
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.2100
_exptl_crystal_size_mid          0.1700
_exptl_crystal_size_min          0.1300
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0338P)²+3.2842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                4041
_reflns_number_total             4179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10541h.txt
_cod_data_source_block           Ni1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7016462
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ni1 Ni 0.13176(3) 0.07045(4) 0.03480(2) 0.01935(12) Uani 1 1 d .
Cl2 Cl 0.00259(6) -0.10499(7) 0.08315(4) 0.02396(17) Uani 1 1 d .
Cl1 Cl 0.03329(6) 0.23262(7) 0.11399(4) 0.02582(17) Uani 1 1 d .
N1 N 0.2591(2) 0.0591(3) 0.13289(15) 0.0226(5) Uani 1 1 d .
N2 N 0.2607(2) 0.2064(2) -0.00216(14) 0.0192(5) Uani 1 1 d .
O1 O 0.1972(2) -0.0905(2) -0.03627(15) 0.0299(5) Uani 1 1 d .
C9 C 0.3388(2) 0.2385(3) 0.05567(17) 0.0204(6) Uani 1 1 d .
C5 C 0.3379(2) 0.1621(3) 0.13357(17) 0.0213(6) Uani 1 1 d .
C10 C 0.2694(2) 0.2688(3) -0.08076(17) 0.0206(6) Uani 1 1 d .
C15 C 0.2048(3) 0.3871(3) -0.10072(19) 0.0242(6) Uani 1 1 d .
C4 C 0.4161(3) 0.1928(3) 0.20090(18) 0.0248(6) Uani 1 1 d .
C14 C 0.2177(3) 0.4471(3) -0.1766(2) 0.0309(7) Uani 1 1 d .
H14A H 0.1741 0.5272 -0.1918 0.037 Uiso 1 1 calc R
C12 C 0.3562(3) 0.2764(4) -0.20863(19) 0.0318(7) Uani 1 1 d .
H12A H 0.4077 0.2400 -0.2457 0.038 Uiso 1 1 calc R
C8 C 0.4338(3) 0.3444(3) 0.05009(19) 0.0284(7) Uani 1 1 d .
H8A H 0.4062 0.4145 0.0095 0.034 Uiso 1 1 calc R
H8B H 0.5050 0.3006 0.0310 0.034 Uiso 1 1 calc R
C16 C 0.1260(3) 0.4480(3) -0.0417(2) 0.0324(7) Uani 1 1 d .
H16A H 0.1287 0.3917 0.0077 0.049 Uiso 1 1 calc R
H16B H 0.0448 0.4516 -0.0669 0.049 Uiso 1 1 calc R
H16C H 0.1529 0.5407 -0.0273 0.049 Uiso 1 1 calc R
C11 C 0.3465(3) 0.2111(3) -0.13394(18) 0.0244(6) Uani 1 1 d .
C3 C 0.4107(3) 0.1116(3) 0.26971(19) 0.0288(7) Uani 1 1 d .
H3A H 0.4612 0.1300 0.3175 0.035 Uiso 1 1 calc R
C1 C 0.2563(3) -0.0184(3) 0.19901(19) 0.0285(7) Uani 1 1 d .
H1A H 0.2011 -0.0912 0.1988 0.034 Uiso 1 1 calc R
C7 C 0.4657(3) 0.4128(4) 0.1322(2) 0.0359(8) Uani 1 1 d .
H7A H 0.5306 0.4787 0.1269 0.043 Uiso 1 1 calc R
H7B H 0.3966 0.4638 0.1489 0.043 Uiso 1 1 calc R
C2 C 0.3323(3) 0.0044(4) 0.2688(2) 0.0316(7) Uani 1 1 d .
H2A H 0.3300 -0.0533 0.3151 0.038 Uiso 1 1 calc R
C17 C 0.4173(3) 0.0857(3) -0.1114(2) 0.0312(7) Uani 1 1 d .
H17A H 0.4646 0.0611 -0.1564 0.047 Uiso 1 1 calc R
H17B H 0.3640 0.0103 -0.1010 0.047 Uiso 1 1 calc R
H17C H 0.4697 0.1038 -0.0622 0.047 Uiso 1 1 calc R
C6 C 0.5038(3) 0.3079(4) 0.1971(2) 0.0319(7) Uani 1 1 d .
H6A H 0.5813 0.2697 0.1856 0.038 Uiso 1 1 calc R
H6B H 0.5137 0.3536 0.2510 0.038 Uiso 1 1 calc R
C13 C 0.2923(3) 0.3924(4) -0.2295(2) 0.0343(8) Uani 1 1 d .
H13A H 0.2999 0.4348 -0.2807 0.041 Uiso 1 1 calc R
C18 C 0.2548(3) -0.2055(4) 0.0019(3) 0.0455(10) Uani 1 1 d .
H18A H 0.2787 -0.2685 -0.0399 0.068 Uiso 1 1 calc R
H18B H 0.2006 -0.2521 0.0360 0.068 Uiso 1 1 calc R
H18C H 0.3247 -0.1751 0.0360 0.068 Uiso 1 1 calc R
H19 H 0.136(4) -0.119(5) -0.063(3) 0.059(14) Uiso 1 1 d .
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'
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'
O O 0.0106 0.0060 '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
N1 Ni1 N2 78.54(9) . .
N1 Ni1 O1 97.66(10) . .
N2 Ni1 O1 91.46(9) . .
N1 Ni1 Cl2 173.56(7) . 3
N2 Ni1 Cl2 95.13(7) . 3
O1 Ni1 Cl2 83.59(7) . 3
N1 Ni1 Cl1 86.60(7) . .
N2 Ni1 Cl1 96.12(7) . .
O1 Ni1 Cl1 171.93(7) . .
Cl2 Ni1 Cl1 92.94(3) 3 .
N1 Ni1 Cl2 96.25(7) . .
N2 Ni1 Cl2 173.00(7) . .
O1 Ni1 Cl2 84.57(7) . .
Cl2 Ni1 Cl2 90.16(3) 3 .
Cl1 Ni1 Cl2 88.16(3) . .
Ni1 Cl2 Ni1 89.84(3) 3 .
C1 N1 C5 118.8(3) . .
C1 N1 Ni1 127.1(2) . .
C5 N1 Ni1 112.66(19) . .
C9 N2 C10 117.7(2) . .
C9 N2 Ni1 113.31(19) . .
C10 N2 Ni1 128.93(18) . .
C18 O1 Ni1 120.8(2) . .
C18 O1 H19 108(3) . .
Ni1 O1 H19 103(3) . .
N2 C9 C5 117.5(3) . .
N2 C9 C8 125.3(3) . .
C5 C9 C8 117.2(2) . .
N1 C5 C4 123.1(3) . .
N1 C5 C9 115.0(3) . .
C4 C5 C9 121.8(3) . .
C15 C10 C11 122.0(3) . .
C15 C10 N2 119.2(3) . .
C11 C10 N2 118.7(3) . .
C10 C15 C14 117.8(3) . .
C10 C15 C16 120.6(3) . .
C14 C15 C16 121.6(3) . .
C3 C4 C5 117.1(3) . .
C3 C4 C6 122.4(3) . .
C5 C4 C6 120.5(3) . .
C13 C14 C15 121.2(3) . .
C13 C14 H14A 119.4 . .
C15 C14 H14A 119.4 . .
C13 C12 C11 121.2(3) . .
C13 C12 H12A 119.4 . .
C11 C12 H12A 119.4 . .
C9 C8 C7 111.6(3) . .
C9 C8 H8A 109.3 . .
C7 C8 H8A 109.3 . .
C9 C8 H8B 109.3 . .
C7 C8 H8B 109.3 . .
H8A C8 H8B 108.0 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C12 C11 C10 117.5(3) . .
C12 C11 C17 120.8(3) . .
C10 C11 C17 121.7(3) . .
C2 C3 C4 120.0(3) . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
N1 C1 C2 121.7(3) . .
N1 C1 H1A 119.1 . .
C2 C1 H1A 119.1 . .
C6 C7 C8 111.0(3) . .
C6 C7 H7A 109.4 . .
C8 C7 H7A 109.4 . .
C6 C7 H7B 109.4 . .
C8 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
C3 C2 C1 119.1(3) . .
C3 C2 H2A 120.4 . .
C1 C2 H2A 120.4 . .
C11 C17 H17A 109.5 . .
C11 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C11 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C4 C6 C7 112.5(3) . .
C4 C6 H6A 109.1 . .
C7 C6 H6A 109.1 . .
C4 C6 H6B 109.1 . .
C7 C6 H6B 109.1 . .
H6A C6 H6B 107.8 . .
C14 C13 C12 120.4(3) . .
C14 C13 H13A 119.8 . .
C12 C13 H13A 119.8 . .
O1 C18 H18A 109.5 . .
O1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.078(3) .
Ni1 N2 2.108(2) .
Ni1 O1 2.133(2) .
Ni1 Cl2 2.3904(11) 3
Ni1 Cl1 2.3911(9) .
Ni1 Cl2 2.4368(9) .
Cl2 Ni1 2.3904(11) 3
N1 C1 1.328(4) .
N1 C5 1.349(4) .
N2 C9 1.284(4) .
N2 C10 1.441(4) .
O1 C18 1.423(4) .
O1 H19 0.84(5) .
C9 C5 1.484(4) .
C9 C8 1.506(4) .
C5 C4 1.393(4) .
C10 C15 1.397(4) .
C10 C11 1.408(4) .
C15 C14 1.397(4) .
C15 C16 1.499(4) .
C4 C3 1.389(4) .
C4 C6 1.510(4) .
C14 C13 1.375(5) .
C14 H14A 0.9500 .
C12 C13 1.376(5) .
C12 C11 1.397(4) .
C12 H12A 0.9500 .
C8 C7 1.523(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C11 C17 1.497(4) .
C3 C2 1.376(5) .
C3 H3A 0.9500 .
C1 C2 1.396(4) .
C1 H1A 0.9500 .
C7 C6 1.518(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C2 H2A 0.9500 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C13 H13A 0.9500 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Ni1 Cl2 Ni1 179.31(7) . 3
N2 Ni1 Cl2 Ni1 -139.2(6) . 3
O1 Ni1 Cl2 Ni1 -83.55(7) . 3
Cl2 Ni1 Cl2 Ni1 0.0 3 3
Cl1 Ni1 Cl2 Ni1 92.94(3) . 3
N2 Ni1 N1 C1 -178.5(3) . .
O1 Ni1 N1 C1 -88.5(3) . .
Cl2 Ni1 N1 C1 170.7(5) 3 .
Cl1 Ni1 N1 C1 84.6(3) . .
Cl2 Ni1 N1 C1 -3.2(3) . .
N2 Ni1 N1 C5 15.5(2) . .
O1 Ni1 N1 C5 105.5(2) . .
Cl2 Ni1 N1 C5 4.7(8) 3 .
Cl1 Ni1 N1 C5 -81.4(2) . .
Cl2 Ni1 N1 C5 -169.17(19) . .
N1 Ni1 N2 C9 -13.2(2) . .
O1 Ni1 N2 C9 -110.7(2) . .
Cl2 Ni1 N2 C9 165.56(19) 3 .
Cl1 Ni1 N2 C9 72.0(2) . .
Cl2 Ni1 N2 C9 -55.4(6) . .
N1 Ni1 N2 C10 169.0(2) . .
O1 Ni1 N2 C10 71.4(2) . .
Cl2 Ni1 N2 C10 -12.3(2) 3 .
Cl1 Ni1 N2 C10 -105.8(2) . .
Cl2 Ni1 N2 C10 126.8(5) . .
N1 Ni1 O1 C18 32.4(2) . .
N2 Ni1 O1 C18 111.1(2) . .
Cl2 Ni1 O1 C18 -153.9(2) 3 .
Cl1 Ni1 O1 C18 -89.0(6) . .
Cl2 Ni1 O1 C18 -63.2(2) . .
C10 N2 C9 C5 -173.0(2) . .
Ni1 N2 C9 C5 8.9(3) . .
C10 N2 C9 C8 5.0(4) . .
Ni1 N2 C9 C8 -173.1(2) . .
C1 N1 C5 C4 -0.8(4) . .
Ni1 N1 C5 C4 166.4(2) . .
C1 N1 C5 C9 177.0(3) . .
Ni1 N1 C5 C9 -15.8(3) . .
N2 C9 C5 N1 4.7(4) . .
C8 C9 C5 N1 -173.5(3) . .
N2 C9 C5 C4 -177.6(3) . .
C8 C9 C5 C4 4.3(4) . .
C9 N2 C10 C15 -94.5(3) . .
Ni1 N2 C10 C15 83.2(3) . .
C9 N2 C10 C11 83.1(3) . .
Ni1 N2 C10 C11 -99.2(3) . .
C11 C10 C15 C14 0.7(4) . .
N2 C10 C15 C14 178.3(3) . .
C11 C10 C15 C16 -178.3(3) . .
N2 C10 C15 C16 -0.7(4) . .
N1 C5 C4 C3 0.0(4) . .
C9 C5 C4 C3 -177.6(3) . .
N1 C5 C4 C6 178.8(3) . .
C9 C5 C4 C6 1.2(4) . .
C10 C15 C14 C13 -0.6(5) . .
C16 C15 C14 C13 178.4(3) . .
N2 C9 C8 C7 148.9(3) . .
C5 C9 C8 C7 -33.1(4) . .
C13 C12 C11 C10 -0.3(4) . .
C13 C12 C11 C17 -179.3(3) . .
C15 C10 C11 C12 -0.3(4) . .
N2 C10 C11 C12 -177.9(3) . .
C15 C10 C11 C17 178.8(3) . .
N2 C10 C11 C17 1.2(4) . .
C5 C4 C3 C2 1.4(5) . .
C6 C4 C3 C2 -177.3(3) . .
C5 N1 C1 C2 0.1(5) . .
Ni1 N1 C1 C2 -165.1(2) . .
C9 C8 C7 C6 56.7(4) . .
C4 C3 C2 C1 -2.0(5) . .
N1 C1 C2 C3 1.3(5) . .
C3 C4 C6 C7 -158.5(3) . .
C5 C4 C6 C7 22.8(4) . .
C8 C7 C6 C4 -51.4(4) . .
C15 C14 C13 C12 0.1(5) . .
C11 C12 C13 C14 0.4(5) . .
