#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:45:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179988 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/82/7028239.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_7028239
loop_
_publ_author_name
'Yue, Erlin'
'Zhang, Liping'
'Xing, Qifeng'
'Cao, Xiao-Ping'
'Hao, Xiang'
'Redshaw, Carl'
'Sun, Wen-Hua'
_publ_section_title
;
 2-(1-(2-Benzhydrylnaphthylimino)ethyl)pyridylnickel halides: synthesis,
 characterization, and ethylene polymerization behavior.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              423
_journal_page_last               431
_journal_paper_doi               10.1039/c3dt52234b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C64 H62 Cl4 N4 Ni2 O4'
_chemical_formula_weight         1210.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.786(3)
_cell_length_b                   10.024(2)
_cell_length_c                   18.193(4)
_cell_measurement_reflns_used    18670
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.41
_cell_volume                     2848.7(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18670
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  .0000
_exptl_absorpt_correction_T_min  .0000
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.109
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0366P)²+1.7598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                6138
_reflns_number_total             6483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52234b.txt
_cod_data_source_block           Ni4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'Constr' changed
to 'constr' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2848.6(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7028239
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0406
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.927425(14) 0.59799(2) 0.946692(11) 0.01335(7) Uani 1 1 d .
Cl1 Cl 0.87145(3) 0.40475(4) 0.87645(2) 0.01647(10) Uani 1 1 d .
Cl2 Cl 1.06999(3) 0.51234(4) 0.93782(2) 0.01519(10) Uani 1 1 d .
N1 N 0.91869(10) 0.71808(15) 0.85529(8) 0.0154(3) Uani 1 1 d .
N2 N 0.80996(9) 0.69483(15) 0.95261(8) 0.0138(3) Uani 1 1 d .
C2 C 0.83848(13) 0.89558(19) 0.79103(10) 0.0201(4) Uani 1 1 d .
H2 H 0.7912 0.9552 0.7872 0.024 Uiso 1 1 calc R
C8 C 0.75529(11) 0.67765(18) 1.00904(9) 0.0146(3) Uani 1 1 d .
C15 C 0.85114(13) 0.9333(2) 1.14733(10) 0.0220(4) Uani 1 1 d .
H15 H 0.8975 0.9946 1.1544 0.026 Uiso 1 1 calc R
C4 C 0.96417(13) 0.8144(2) 0.74706(10) 0.0216(4) Uani 1 1 d .
H4 H 1.0039 0.8161 0.7125 0.026 Uiso 1 1 calc R
C12 C 0.71681(12) 0.74812(19) 1.12902(9) 0.0184(4) Uani 1 1 d .
C13 C 0.77136(12) 0.76115(18) 1.07363(9) 0.0159(4) Uani 1 1 d .
C19 C 0.60258(12) 0.54367(19) 0.87492(10) 0.0175(4) Uani 1 1 d .
C25 C 0.65592(12) 0.35065(19) 0.95970(10) 0.0179(4) Uani 1 1 d .
C3 C 0.89596(14) 0.90090(19) 0.74002(10) 0.0225(4) Uani 1 1 d .
H3 H 0.8882 0.9638 0.7006 0.027 Uiso 1 1 calc R
C6 C 0.79045(12) 0.78559(18) 0.90274(9) 0.0154(3) Uani 1 1 d .
C16 C 0.79590(14) 0.9231(2) 1.20131(10) 0.0237(4) Uani 1 1 d .
H16 H 0.8043 0.9787 1.2440 0.028 Uiso 1 1 calc R
C20 C 0.54214(12) 0.6375(2) 0.88935(11) 0.0212(4) Uani 1 1 d .
H20 H 0.5453 0.6746 0.9377 0.025 Uiso 1 1 calc R
C11 C 0.65156(12) 0.6507(2) 1.12061(10) 0.0215(4) Uani 1 1 d .
H11 H 0.6156 0.6407 1.1578 0.026 Uiso 1 1 calc R
C10 C 0.64006(12) 0.5713(2) 1.05944(10) 0.0198(4) Uani 1 1 d .
H10 H 0.5963 0.5055 1.0551 0.024 Uiso 1 1 calc R
C7 C 0.71385(13) 0.8741(2) 0.89605(10) 0.0214(4) Uani 1 1 d .
H7A H 0.7323 0.9675 0.8994 0.032 Uiso 1 1 calc R
H7B H 0.6806 0.8542 0.9363 0.032 Uiso 1 1 calc R
H7C H 0.6782 0.8587 0.8481 0.032 Uiso 1 1 calc R
C14 C 0.83848(12) 0.85525(19) 1.08439(10) 0.0181(4) Uani 1 1 d .
H14 H 0.8753 0.8649 1.0478 0.022 Uiso 1 1 calc R
C1 C 0.85108(12) 0.80201(18) 0.84767(9) 0.0155(3) Uani 1 1 d .
C18 C 0.67326(12) 0.49246(18) 0.93405(9) 0.0167(4) Uani 1 1 d .
H18 H 0.7268 0.4886 0.9108 0.020 Uiso 1 1 calc R
C26 C 0.57912(13) 0.2843(2) 0.94058(10) 0.0222(4) Uani 1 1 d .
H26 H 0.5347 0.3251 0.9074 0.027 Uiso 1 1 calc R
C5 C 0.97378(13) 0.7241(2) 0.80595(10) 0.0197(4) Uani 1 1 d .
H5 H 1.0211 0.6646 0.8112 0.024 Uiso 1 1 calc R
C29 C 0.70772(14) 0.1619(2) 1.03599(12) 0.0279(5) Uani 1 1 d .
H29 H 0.7523 0.1198 1.0684 0.034 Uiso 1 1 calc R
C17 C 0.73053(13) 0.8334(2) 1.19218(10) 0.0227(4) Uani 1 1 d .
H17 H 0.6933 0.8276 1.2287 0.027 Uiso 1 1 calc R
C28 C 0.62989(15) 0.0978(2) 1.01758(12) 0.0279(5) Uani 1 1 d .
H28 H 0.6206 0.0128 1.0380 0.034 Uiso 1 1 calc R
C27 C 0.56603(14) 0.1582(2) 0.96943(12) 0.0275(4) Uani 1 1 d .
H27 H 0.5129 0.1140 0.9558 0.033 Uiso 1 1 calc R
C23 C 0.53105(14) 0.5311(2) 0.74788(11) 0.0288(5) Uani 1 1 d .
H23 H 0.5274 0.4939 0.6995 0.035 Uiso 1 1 calc R
C9 C 0.69146(12) 0.58350(18) 1.00161(10) 0.0165(4) Uani 1 1 d .
C24 C 0.59627(13) 0.4913(2) 0.80312(10) 0.0235(4) Uani 1 1 d .
H24 H 0.6371 0.4276 0.7919 0.028 Uiso 1 1 calc R
C21 C 0.47712(13) 0.6775(2) 0.83387(11) 0.0254(4) Uani 1 1 d .
H21 H 0.4363 0.7415 0.8447 0.030 Uiso 1 1 calc R
C30 C 0.72091(13) 0.2870(2) 1.00743(11) 0.0239(4) Uani 1 1 d .
H30 H 0.7746 0.3300 1.0204 0.029 Uiso 1 1 calc R
C22 C 0.47137(14) 0.6247(2) 0.76296(11) 0.0280(5) Uani 1 1 d .
H22 H 0.4270 0.6525 0.7251 0.034 Uiso 1 1 calc R
O1 O 0.99741(8) 0.75389(13) 1.01172(7) 0.0179(3) Uani 1 1 d .
O2 O 0.74185(11) 0.18328(16) 0.79769(9) 0.0334(4) Uani 1 1 d .
H2A H 0.7728 0.2353 0.8261 0.040 Uiso 1 1 d R
C31 C 1.05399(13) 0.8433(2) 0.98063(11) 0.0237(4) Uani 1 1 d .
H31A H 1.0202 0.9108 0.9504 0.035 Uiso 1 1 calc R
H31B H 1.0884 0.7928 0.9495 0.035 Uiso 1 1 calc R
H31C H 1.0919 0.8872 1.0208 0.035 Uiso 1 1 calc R
C32 C 0.75595(16) 0.2113(2) 0.72417(13) 0.0338(5) Uani 1 1 d .
H32A H 0.7320 0.1392 0.6912 0.051 Uiso 1 1 calc R
H32B H 0.8176 0.2183 0.7226 0.051 Uiso 1 1 calc R
H32C H 0.7281 0.2956 0.7078 0.051 Uiso 1 1 calc R
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 79.26(6) . .
N1 Ni1 O1 89.35(6) . .
N2 Ni1 O1 91.31(6) . .
N1 Ni1 Cl2 171.13(5) . 3_767
N2 Ni1 Cl2 94.14(5) . 3_767
O1 Ni1 Cl2 84.85(4) . 3_767
N1 Ni1 Cl1 93.75(5) . .
N2 Ni1 Cl1 97.98(5) . .
O1 Ni1 Cl1 170.60(4) . .
Cl2 Ni1 Cl1 93.04(2) 3_767 .
N1 Ni1 Cl2 96.22(5) . .
N2 Ni1 Cl2 173.21(4) . .
O1 Ni1 Cl2 83.52(4) . .
Cl2 Ni1 Cl2 89.80(3) 3_767 .
Cl1 Ni1 Cl2 87.32(2) . .
Ni1 Cl2 Ni1 90.20(3) 3_767 .
C5 N1 C1 118.92(16) . .
C5 N1 Ni1 126.79(13) . .
C1 N1 Ni1 114.24(12) . .
C6 N2 C8 118.53(15) . .
C6 N2 Ni1 114.26(12) . .
C8 N2 Ni1 126.98(11) . .
C1 C2 C3 119.01(18) . .
C9 C8 C13 121.46(16) . .
C9 C8 N2 121.17(16) . .
C13 C8 N2 117.36(16) . .
C14 C15 C16 120.5(2) . .
C3 C4 C5 118.58(17) . .
C11 C12 C13 119.57(17) . .
C11 C12 C17 121.77(18) . .
C13 C12 C17 118.66(18) . .
C14 C13 C12 118.83(16) . .
C14 C13 C8 122.95(16) . .
C12 C13 C8 118.22(17) . .
C20 C19 C24 118.15(18) . .
C20 C19 C18 123.16(16) . .
C24 C19 C18 118.66(17) . .
C26 C25 C30 118.36(18) . .
C26 C25 C18 123.91(17) . .
C30 C25 C18 117.69(17) . .
C4 C3 C2 119.48(17) . .
N2 C6 C7 125.84(16) . .
N2 C6 C1 116.04(16) . .
C7 C6 C1 118.12(15) . .
C17 C16 C15 119.89(18) . .
C21 C20 C19 120.83(18) . .
C10 C11 C12 120.20(17) . .
C11 C10 C9 122.14(19) . .
C15 C14 C13 120.74(18) . .
N1 C1 C2 121.63(17) . .
N1 C1 C6 115.89(15) . .
C2 C1 C6 122.47(17) . .
C19 C18 C9 113.66(15) . .
C19 C18 C25 112.51(15) . .
C9 C18 C25 109.31(14) . .
C25 C26 C27 120.86(19) . .
N1 C5 C4 122.38(18) . .
C28 C29 C30 120.4(2) . .
C16 C17 C12 121.30(18) . .
C27 C28 C29 119.52(19) . .
C28 C27 C26 120.2(2) . .
C22 C23 C24 120.37(19) . .
C8 C9 C10 118.35(17) . .
C8 C9 C18 122.76(16) . .
C10 C9 C18 118.90(17) . .
C23 C24 C19 120.89(19) . .
C22 C21 C20 120.5(2) . .
C29 C30 C25 120.6(2) . .
C23 C22 C21 119.23(19) . .
C31 O1 Ni1 122.14(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.0413(15) .
Ni1 N2 2.1095(16) .
Ni1 O1 2.1645(14) .
Ni1 Cl2 2.3696(6) 3_767
Ni1 Cl1 2.4166(6) .
Ni1 Cl2 2.4358(6) .
Cl2 Ni1 2.3696(6) 3_767
N1 C5 1.338(2) .
N1 C1 1.350(2) .
N2 C6 1.290(2) .
N2 C8 1.444(2) .
C2 C1 1.386(2) .
C2 C3 1.390(3) .
C8 C9 1.373(3) .
C8 C13 1.435(2) .
C15 C14 1.378(3) .
C15 C16 1.408(3) .
C4 C3 1.374(3) .
C4 C5 1.394(3) .
C12 C11 1.411(3) .
C12 C13 1.423(2) .
C12 C17 1.423(3) .
C13 C14 1.411(3) .
C19 C20 1.391(3) .
C19 C24 1.398(3) .
C19 C18 1.523(3) .
C25 C26 1.382(3) .
C25 C30 1.399(3) .
C25 C18 1.533(3) .
C6 C7 1.490(3) .
C6 C1 1.491(2) .
C16 C17 1.361(3) .
C20 C21 1.391(3) .
C11 C10 1.359(3) .
C10 C9 1.424(2) .
C18 C9 1.525(2) .
C26 C27 1.395(3) .
C29 C28 1.384(3) .
C29 C30 1.385(3) .
C28 C27 1.377(3) .
C23 C22 1.385(3) .
C23 C24 1.390(3) .
C21 C22 1.385(3) .
O1 C31 1.437(2) .
O2 C32 1.415(3) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.766 0.204 0.728 57.5 14.8
2 0.954 0.115 0.855 9.0 -1.1
3 0.766 0.296 0.228 57.3 14.9
4 0.954 0.385 0.355 9.1 -1.2
5 0.234 0.704 0.772 57.9 14.2
6 0.046 0.615 0.645 8.6 -1.1
7 0.234 0.796 0.272 57.7 14.2
8 0.046 0.884 0.145 8.7 -1.1
