#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:52:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179868 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/64/7016463.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_7016463
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            'C44 H60 Cl4 N4 Ni2 O2'
_chemical_formula_weight         936.18
_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                 95.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.658(3)
_cell_length_b                   10.414(2)
_cell_length_c                   14.753(3)
_cell_measurement_reflns_used    7257
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.79
_cell_volume                     2243.0(8)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19512
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.8436
_exptl_absorpt_correction_T_min  0.7837
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.2800
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5145
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0552
_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)+(0.0318P)²+3.6789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                4760
_reflns_number_total             5145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10541h.txt
_cod_data_source_block           Ni3
_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.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' 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               7016463
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.41343(2) 0.10594(4) 0.00262(2) 0.02264(12) Uani 1 1 d . . .
Cl2 Cl 0.57692(5) 0.11340(7) 0.04459(5) 0.02717(17) Uani 1 1 d . . .
Cl1 Cl 0.44325(5) 0.19156(7) -0.14241(5) 0.03053(18) Uani 1 1 d . . .
N2 N 0.26867(16) 0.1084(2) -0.01603(16) 0.0230(5) Uani 1 1 d . . .
N1 N 0.38530(17) 0.2899(2) 0.04374(17) 0.0266(5) Uani 1 1 d . . .
C14 C 0.1420(2) -0.1402(3) -0.1566(2) 0.0352(7) Uani 1 1 d . . .
H14A H 0.1305 -0.1639 -0.2188 0.042 Uiso 1 1 calc R . .
C13 C 0.1069(2) -0.2139(3) -0.0912(3) 0.0374(8) Uani 1 1 d . . .
H13A H 0.0721 -0.2885 -0.1081 0.045 Uiso 1 1 calc R . .
C15 C 0.1942(2) -0.0313(3) -0.1340(2) 0.0282(6) Uani 1 1 d . . .
C19 C 0.2272(2) 0.0508(3) -0.2090(2) 0.0332(7) Uani 1 1 d . . .
H19A H 0.2667 0.1206 -0.1802 0.040 Uiso 1 1 calc R . .
C9 C 0.2329(2) 0.2172(3) -0.0003(2) 0.0298(7) Uani 1 1 d . C .
C4 C 0.2645(2) 0.4470(3) 0.0418(2) 0.0342(7) Uani 1 1 d . C .
C5 C 0.2957(2) 0.3231(3) 0.0297(2) 0.0279(6) Uani 1 1 d . . .
C10 C 0.21093(19) -0.0001(3) -0.0416(2) 0.0252(6) Uani 1 1 d . . .
C2 C 0.4200(3) 0.5071(3) 0.0822(2) 0.0398(8) Uani 1 1 d . . .
H2A H 0.4647 0.5700 0.1009 0.048 Uiso 1 1 calc R . .
C1 C 0.4456(2) 0.3804(3) 0.0702(2) 0.0336(7) Uani 1 1 d . . .
H1A H 0.5084 0.3577 0.0813 0.040 Uiso 1 1 calc R . .
C12 C 0.1220(2) -0.1799(3) -0.0008(2) 0.0356(8) Uani 1 1 d . . .
H12A H 0.0961 -0.2305 0.0439 0.043 Uiso 1 1 calc R . .
C3 C 0.3297(3) 0.5407(3) 0.0671(2) 0.0395(8) Uani 1 1 d . . .
H3A H 0.3116 0.6275 0.0737 0.047 Uiso 1 1 calc R . .
C16 C 0.1878(2) -0.0386(4) 0.1270(2) 0.0377(8) Uani 1 1 d . . .
H16 H 0.2261 0.0408 0.1340 0.045 Uiso 1 1 calc R . .
C6 C 0.1640(3) 0.4773(3) 0.0290(3) 0.0413(8) Uani 1 1 d . . .
H6A H 0.1487 0.5399 0.0758 0.050 Uiso 1 1 calc R A 1
H6B H 0.1495 0.5172 -0.0315 0.050 Uiso 1 1 calc R A 1
C11 C 0.1745(2) -0.0729(3) 0.0265(2) 0.0293(7) Uani 1 1 d . . .
C21 C 0.2843(3) -0.0263(4) -0.2712(3) 0.0509(10) Uani 1 1 d . . .
H21A H 0.3363 -0.0655 -0.2350 0.076 Uiso 1 1 calc R . .
H21B H 0.3070 0.0309 -0.3170 0.076 Uiso 1 1 calc R . .
H21C H 0.2463 -0.0937 -0.3017 0.076 Uiso 1 1 calc R . .
C18 C 0.2366(3) -0.1458(4) 0.1833(3) 0.0472(9) Uani 1 1 d . . .
H18A H 0.2989 -0.1561 0.1651 0.071 Uiso 1 1 calc R . .
H18B H 0.2028 -0.2264 0.1728 0.071 Uiso 1 1 calc R . .
H18C H 0.2395 -0.1235 0.2480 0.071 Uiso 1 1 calc R . .
C20 C 0.1461(3) 0.1137(4) -0.2650(3) 0.0605(12) Uani 1 1 d . . .
H20A H 0.1099 0.1634 -0.2246 0.091 Uiso 1 1 calc R . .
H20B H 0.1075 0.0470 -0.2957 0.091 Uiso 1 1 calc R . .
H20C H 0.1690 0.1709 -0.3106 0.091 Uiso 1 1 calc R . .
O1 O 0.40750(17) 0.0243(2) 0.13421(15) 0.0324(5) Uani 1 1 d . . .
C22 C 0.4330(3) 0.0933(4) 0.2160(2) 0.0496(10) Uani 1 1 d . . .
H22A H 0.4254 0.0379 0.2685 0.074 Uiso 1 1 calc R . .
H22B H 0.3940 0.1693 0.2189 0.074 Uiso 1 1 calc R . .
H22C H 0.4972 0.1201 0.2169 0.074 Uiso 1 1 calc R . .
C8 C 0.1328(2) 0.2478(3) -0.0109(2) 0.0610(13) Uani 1 1 d D . .
H8A H 0.1128 0.2566 -0.0765 0.073 Uiso 1 1 calc R B 1
H8B H 0.0986 0.1751 0.0130 0.073 Uiso 1 1 calc R B 1
C17 C 0.0947(2) -0.0111(3) 0.1638(2) 0.0693(14) Uani 1 1 d R . .
H17A H 0.0589 0.0468 0.1221 0.104 Uiso 1 1 calc R . .
H17B H 0.1047 0.0291 0.2239 0.104 Uiso 1 1 calc R . .
H17C H 0.0612 -0.0919 0.1689 0.104 Uiso 1 1 calc R . .
C7 C 0.1096(4) 0.3644(6) 0.0357(7) 0.048(3) Uani 0.590(13) 1 d P C 1
H7A H 0.0458 0.3871 0.0135 0.058 Uiso 0.590(13) 1 calc PR C 1
H7B H 0.1095 0.3435 0.1011 0.058 Uiso 0.590(13) 1 calc PR C 1
C7' C 0.1042(5) 0.3772(7) -0.0311(7) 0.033(3) Uani 0.410(13) 1 d PD C 2
H7'A H 0.0390 0.3871 -0.0196 0.039 Uiso 0.410(13) 1 calc PR C 2
H7'B H 0.1097 0.3951 -0.0962 0.039 Uiso 0.410(13) 1 calc PR C 2
H23 H 0.441(3) -0.029(4) 0.139(3) 0.046(13) 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 78.60(10) . .
N1 Ni1 O1 94.42(10) . .
N2 Ni1 O1 90.06(10) . .
N1 Ni1 Cl1 88.53(7) . .
N2 Ni1 Cl1 98.08(7) . .
O1 Ni1 Cl1 171.75(7) . .
N1 Ni1 Cl2 171.78(7) . 3_655
N2 Ni1 Cl2 93.35(7) . 3_655
O1 Ni1 Cl2 83.84(7) . 3_655
Cl1 Ni1 Cl2 94.30(3) . 3_655
N1 Ni1 Cl2 96.57(7) . .
N2 Ni1 Cl2 172.26(7) . .
O1 Ni1 Cl2 84.26(7) . .
Cl1 Ni1 Cl2 87.76(4) . .
Cl2 Ni1 Cl2 91.26(3) 3_655 .
Ni1 Cl2 Ni1 88.74(3) 3_655 .
C9 N2 C10 120.1(3) . .
C9 N2 Ni1 114.2(2) . .
C10 N2 Ni1 125.68(18) . .
C1 N1 C5 118.4(3) . .
C1 N1 Ni1 126.9(2) . .
C5 N1 Ni1 114.1(2) . .
C13 C14 C15 121.4(3) . .
C13 C14 H14A 119.3 . .
C15 C14 H14A 119.3 . .
C14 C13 C12 120.0(3) . .
C14 C13 H13A 120.0 . .
C12 C13 H13A 120.0 . .
C14 C15 C10 117.8(3) . .
C14 C15 C19 119.3(3) . .
C10 C15 C19 122.8(3) . .
C15 C19 C21 111.8(3) . .
C15 C19 C20 110.7(3) . .
C21 C19 C20 109.9(3) . .
C15 C19 H19A 108.1 . .
C21 C19 H19A 108.1 . .
C20 C19 H19A 108.1 . .
N2 C9 C5 117.5(3) . .
N2 C9 C8 125.7(3) . .
C5 C9 C8 116.8(3) . .
C5 C4 C3 117.4(3) . .
C5 C4 C6 120.7(3) . .
C3 C4 C6 121.9(3) . .
N1 C5 C4 123.0(3) . .
N1 C5 C9 115.1(3) . .
C4 C5 C9 122.0(3) . .
C11 C10 C15 121.8(3) . .
C11 C10 N2 119.3(3) . .
C15 C10 N2 118.9(3) . .
C3 C2 C1 119.4(3) . .
C3 C2 H2A 120.3 . .
C1 C2 H2A 120.3 . .
N1 C1 C2 122.1(3) . .
N1 C1 H1A 118.9 . .
C2 C1 H1A 118.9 . .
C13 C12 C11 121.5(3) . .
C13 C12 H12A 119.2 . .
C11 C12 H12A 119.2 . .
C2 C3 C4 119.7(3) . .
C2 C3 H3A 120.1 . .
C4 C3 H3A 120.1 . .
C11 C16 C18 111.8(3) . .
C11 C16 C17 110.3(3) . .
C18 C16 C17 109.3(3) . .
C11 C16 H16 108.4 . .
C18 C16 H16 108.4 . .
C17 C16 H16 108.4 . .
C7 C6 C4 111.5(4) . .
C7 C6 C7' 37.9(4) . .
C4 C6 C7' 114.9(4) . .
C7 C6 H6A 109.3 . .
C4 C6 H6A 109.3 . .
C7' C6 H6A 132.6 . .
C7 C6 H6B 109.3 . .
C4 C6 H6B 109.3 . .
C7' C6 H6B 73.0 . .
H6A C6 H6B 108.0 . .
C12 C11 C10 117.5(3) . .
C12 C11 C16 119.3(3) . .
C10 C11 C16 123.2(3) . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 O1 Ni1 122.8(2) . .
C22 O1 H23 101(3) . .
Ni1 O1 H23 107(3) . .
O1 C22 H22A 109.5 . .
O1 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O1 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C7' C8 C7 40.1(4) . .
C7' C8 C9 119.2(4) . .
C7 C8 C9 113.5(4) . .
C7' C8 H8A 69.8 . .
C7 C8 H8A 108.9 . .
C9 C8 H8A 108.9 . .
C7' C8 H8B 130.1 . .
C7 C8 H8B 108.9 . .
C9 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C6 C7 C8 120.0(6) . .
C6 C7 H7A 107.3 . .
C8 C7 H7A 107.3 . .
C6 C7 H7B 107.3 . .
C8 C7 H7B 107.3 . .
H7A C7 H7B 106.9 . .
C8 C7' C6 111.5(6) . .
C8 C7' H7'A 109.3 . .
C6 C7' H7'A 109.3 . .
C8 C7' H7'B 109.3 . .
C6 C7' H7'B 109.3 . .
H7'A C7' H7'B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.062(3) .
Ni1 N2 2.115(2) .
Ni1 O1 2.128(2) .
Ni1 Cl1 2.3940(9) .
Ni1 Cl2 2.3959(9) 3_655
Ni1 Cl2 2.4221(10) .
Cl2 Ni1 2.3959(9) 3_655
N2 C9 1.278(4) .
N2 C10 1.441(4) .
N1 C1 1.327(4) .
N1 C5 1.355(4) .
C14 C13 1.370(5) .
C14 C15 1.392(4) .
C14 H14A 0.9500 .
C13 C12 1.378(5) .
C13 H13A 0.9500 .
C15 C10 1.402(4) .
C15 C19 1.512(5) .
C19 C21 1.525(5) .
C19 C20 1.533(5) .
C19 H19A 1.0000 .
C9 C5 1.479(4) .
C9 C8 1.497(4) .
C4 C5 1.386(4) .
C4 C3 1.393(5) .
C4 C6 1.502(5) .
C10 C11 1.401(4) .
C2 C3 1.367(5) .
C2 C1 1.388(5) .
C2 H2A 0.9500 .
C1 H1A 0.9500 .
C12 C11 1.393(5) .
C12 H12A 0.9500 .
C3 H3A 0.9500 .
C16 C11 1.520(5) .
C16 C18 1.531(5) .
C16 C17 1.540(4) .
C16 H16 1.0000 .
C6 C7 1.429(7) .
C6 C7' 1.581(10) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
O1 C22 1.425(4) .
O1 H23 0.74(4) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C8 C7' 1.435(7) .
C8 C7 1.451(8) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7' H7'A 0.9900 .
C7' H7'B 0.9900 .
