#------------------------------------------------------------------------------
#$Date: 2018-10-26 04:57:48 +0300 (Fri, 26 Oct 2018) $
#$Revision: 211661 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/16/7231699.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_7231699
loop_
_publ_author_name
'He, Xiaohui'
'Tu, Guangshui'
'Zhang, Feng'
'Huang, Shengmei'
'Cheng, Changwen'
'Zhu, Chuanyi'
'Duan, Yapeng'
'Wang, Suli'
'Chen, Defu'
_publ_section_title
;
 Bis-(salicylaldehyde-benzhydrylimino)nickel complexes with different
 electron groups: crystal structure and their catalytic properties toward
 (co)polymerization of norbornene and 1-hexene
;
_journal_issue                   63
_journal_name_full               'RSC Advances'
_journal_page_first              36298
_journal_paper_doi               10.1039/C8RA06561F
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C42 H36 N2 Ni O4, 2(C Cl2)'
_chemical_formula_sum            'C44 H36 Cl4 N2 Ni O4'
_chemical_formula_weight         857.24
_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
_audit_update_record
;
2018-01-15 deposited with the CCDC.
2018-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.781(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.960(7)
_cell_length_b                   24.935(16)
_cell_length_c                   8.698(6)
_cell_measurement_reflns_used    3649
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.56
_cell_volume                     2089(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18164
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, v2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.40
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4796
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0541
_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)+(0.0753P)²+0.1183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                3052
_reflns_number_total             4844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ra06561f2.cif
_cod_data_source_block           t_CCDC3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      ' P 21/c'
_cod_original_formula_sum        ' C44 H36 Cl4 N2 Ni O4'
_cod_database_code               7231699
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.0000 0.5000 1.0000 0.03580(17) Uani 1 2 d S . .
O1 O 0.17413(19) 0.49837(7) 0.9665(2) 0.0452(5) Uani 1 1 d . . .
N1 N 0.0524(2) 0.44061(8) 1.1424(2) 0.0373(5) Uani 1 1 d . . .
C20 C 0.1202(3) 0.54115(10) 0.7123(3) 0.0379(6) Uani 1 1 d . . .
O2 O 0.3273(2) 0.53723(8) 0.4137(2) 0.0579(6) Uani 1 1 d . . .
C15 C 0.2062(3) 0.51025(10) 0.8331(3) 0.0392(6) Uani 1 1 d . . .
C8 C 0.2313(3) 0.36874(10) 1.2556(3) 0.0419(6) Uani 1 1 d . . .
C18 C 0.2811(3) 0.53133(10) 0.5491(3) 0.0444(6) Uani 1 1 d . . .
C4 C 0.0838(3) 0.36772(10) 0.9692(3) 0.0464(7) Uani 1 1 d . . .
C7 C 0.1563(3) 0.40097(10) 1.1111(3) 0.0405(6) Uani 1 1 d . . .
H7 H 0.2274 0.4219 1.0782 0.049 Uiso 1 1 calc R . .
C19 C 0.1593(3) 0.55100(11) 0.5699(3) 0.0440(6) Uani 1 1 d . . .
H19 H 0.1015 0.5711 0.4896 0.053 Uiso 1 1 calc R . .
C14 C -0.0026(3) 0.43173(10) 1.2593(3) 0.0412(6) Uani 1 1 d . . .
H14 H 0.0380 0.4053 1.3315 0.049 Uiso 1 1 calc R . .
C16 C 0.3334(3) 0.49252(10) 0.8101(3) 0.0450(7) Uani 1 1 d . . .
H16 H 0.3940 0.4735 0.8907 0.054 Uiso 1 1 calc R . .
C17 C 0.3701(3) 0.50268(10) 0.6707(3) 0.0472(7) Uani 1 1 d . . .
H17 H 0.4547 0.4904 0.6578 0.057 Uiso 1 1 calc R . .
C9 C 0.3222(3) 0.39479(12) 1.3801(3) 0.0550(8) Uani 1 1 d . . .
H9 H 0.3331 0.4317 1.3749 0.066 Uiso 1 1 calc R . .
C13 C 0.2195(3) 0.31377(11) 1.2679(3) 0.0600(8) Uani 1 1 d . . .
H13 H 0.1592 0.2951 1.1863 0.072 Uiso 1 1 calc R . .
C5 C -0.0373(3) 0.34027(13) 0.9660(4) 0.0600(8) Uani 1 1 d . . .
H5 H -0.0773 0.3436 1.0512 0.072 Uiso 1 1 calc R . .
C21 C 0.2502(3) 0.57170(14) 0.2956(3) 0.0638(9) Uani 1 1 d . . .
H21A H 0.1564 0.5589 0.2608 0.096 Uiso 1 1 calc R . .
H21B H 0.2913 0.5725 0.2071 0.096 Uiso 1 1 calc R . .
H21C H 0.2504 0.6072 0.3384 0.096 Uiso 1 1 calc R . .
C3 C 0.1388(4) 0.36353(12) 0.8394(4) 0.0645(9) Uani 1 1 d . . .
H3 H 0.2193 0.3822 0.8377 0.077 Uiso 1 1 calc R . .
C12 C 0.2953(4) 0.28602(13) 1.3989(4) 0.0784(11) Uani 1 1 d . . .
H12 H 0.2857 0.2490 1.4046 0.094 Uiso 1 1 calc R . .
C11 C 0.3841(4) 0.31282(14) 1.5199(4) 0.0761(10) Uani 1 1 d . . .
H11 H 0.4355 0.2941 1.6077 0.091 Uiso 1 1 calc R . .
C6 C -0.0995(4) 0.30836(13) 0.8404(4) 0.0791(11) Uani 1 1 d . . .
H6 H -0.1801 0.2897 0.8415 0.095 Uiso 1 1 calc R . .
C2 C 0.0742(6) 0.33152(18) 0.7111(4) 0.0915(13) Uani 1 1 d . . .
H2 H 0.1114 0.3290 0.6236 0.110 Uiso 1 1 calc R . .
C10 C 0.3973(4) 0.36723(14) 1.5119(4) 0.0707(10) Uani 1 1 d . . .
H10 H 0.4567 0.3857 1.5950 0.085 Uiso 1 1 calc R . .
C1 C -0.0430(5) 0.30377(16) 0.7126(5) 0.0920(14) Uani 1 1 d . . .
H1 H -0.0847 0.2818 0.6274 0.110 Uiso 1 1 calc R . .
Cl2 Cl 0.7198(7) 0.31299(18) 1.2624(9) 0.135(2) Uani 0.64(2) 1 d PU A 1
Cl1 Cl 0.5458(7) 0.3545(3) 0.9706(7) 0.147(2) Uani 0.64(2) 1 d PU A 1
Cl2A Cl 0.659(3) 0.3101(5) 1.2955(16) 0.194(5) Uani 0.36(2) 1 d PU A 2
Cl1A Cl 0.5365(14) 0.3367(7) 0.9931(16) 0.194(5) Uani 0.36(2) 1 d PU A 2
C22 C 0.5832(5) 0.35699(18) 1.1763(5) 0.1064(15) Uani 1 1 d U . .
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
O1 Ni1 O1 180.000(1) . 3_567
O1 Ni1 N1 88.47(8) . .
O1 Ni1 N1 91.53(8) 3_567 .
O1 Ni1 N1 91.53(8) . 3_567
O1 Ni1 N1 88.47(8) 3_567 3_567
N1 Ni1 N1 180.000(1) . 3_567
C15 O1 Ni1 126.13(16) . .
C14 N1 C7 118.6(2) . .
C14 N1 Ni1 122.78(17) . .
C7 N1 Ni1 118.49(15) . .
C15 C20 C19 120.0(2) . .
C15 C20 C14 120.1(2) . 3_567
C19 C20 C14 119.4(2) . 3_567
C18 O2 C21 116.8(2) . .
O1 C15 C16 119.1(2) . .
O1 C15 C20 123.0(2) . .
C16 C15 C20 117.8(2) . .
C13 C8 C9 117.2(2) . .
C13 C8 C7 123.8(2) . .
C9 C8 C7 119.0(2) . .
C19 C18 O2 125.3(2) . .
C19 C18 C17 120.0(2) . .
O2 C18 C17 114.7(2) . .
C3 C4 C5 118.3(3) . .
C3 C4 C7 120.3(3) . .
C5 C4 C7 121.4(2) . .
N1 C7 C4 107.6(2) . .
N1 C7 C8 114.4(2) . .
C4 C7 C8 114.7(2) . .
N1 C7 H7 106.5 . .
C4 C7 H7 106.5 . .
C8 C7 H7 106.5 . .
C18 C19 C20 120.5(2) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
N1 C14 C20 125.9(2) . 3_567
N1 C14 H14 117.0 . .
C20 C14 H14 117.0 3_567 .
C17 C16 C15 121.4(2) . .
C17 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C16 C17 C18 120.2(3) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C10 C9 C8 121.6(3) . .
C10 C9 H9 119.2 . .
C8 C9 H9 119.2 . .
C8 C13 C12 121.4(3) . .
C8 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
C6 C5 C4 121.3(3) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
O2 C21 H21A 109.5 . .
O2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C4 C3 C2 120.1(4) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C11 C12 C13 120.1(3) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C11 C10 120.0(3) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C5 C6 C1 120.1(4) . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
C1 C2 C3 120.5(4) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C11 C10 C9 119.8(3) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C2 C1 C6 119.7(4) . .
C2 C1 H1 120.2 . .
C6 C1 H1 120.2 . .
Cl1A C22 Cl2A 112.0(8) . .
Cl1A C22 Cl1 16.8(6) . .
Cl2A C22 Cl1 125.3(6) . .
Cl1A C22 Cl2 102.7(6) . .
Cl2A C22 Cl2 24.7(8) . .
Cl1 C22 Cl2 110.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 1.831(2) .
Ni1 O1 1.831(2) 3_567
Ni1 N1 1.916(2) .
Ni1 N1 1.916(2) 3_567
O1 C15 1.313(3) .
N1 C14 1.291(3) .
N1 C7 1.505(3) .
C20 C15 1.404(3) .
C20 C19 1.412(3) .
C20 C14 1.427(3) 3_567
O2 C18 1.377(3) .
O2 C21 1.408(3) .
C15 C16 1.403(4) .
C8 C13 1.382(4) .
C8 C9 1.384(4) .
C8 C7 1.518(3) .
C18 C19 1.363(4) .
C18 C17 1.391(4) .
C4 C3 1.378(4) .
C4 C5 1.381(4) .
C4 C7 1.509(4) .
C7 H7 0.9800 .
C19 H19 0.9300 .
C14 C20 1.427(3) 3_567
C14 H14 0.9300 .
C16 C17 1.376(4) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C9 C10 1.382(4) .
C9 H9 0.9300 .
C13 C12 1.381(4) .
C13 H13 0.9300 .
C5 C6 1.366(4) .
C5 H5 0.9300 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C3 C2 1.389(5) .
C3 H3 0.9300 .
C12 C11 1.364(5) .
C12 H12 0.9300 .
C11 C10 1.367(5) .
C11 H11 0.9300 .
C6 C1 1.373(6) .
C6 H6 0.9300 .
C2 C1 1.360(6) .
C2 H2 0.9300 .
C10 H10 0.9300 .
C1 H1 0.9300 .
Cl2 C22 1.759(6) .
Cl1 C22 1.733(7) .
Cl2A C22 1.617(11) .
Cl1A C22 1.624(12) .
