#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:25:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179895 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/91/7019125.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_7019125
loop_
_publ_author_name
'Lin, Ya-Chi'
'Yu, Kuo-Hsuan'
'Lin, Ya-Fan'
'Lee, Gene-Hsiang'
'Wang, Yu'
'Liu, Shiuh-Tzung'
'Chen, Jwu-Ting'
_publ_section_title
;
 Synthesis, structures of (aminopyridine)nickel complexes and their use
 for catalytic ethylene polymerization.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6661
_journal_page_last               6670
_journal_paper_doi               10.1039/c2dt30151b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C20 H32 Br4 N4 Ni2'
_chemical_formula_weight         765.56
_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                76.293(1)
_cell_angle_beta                 89.199(1)
_cell_angle_gamma                71.404(1)
_cell_formula_units_Z            1
_cell_length_a                   8.0121(3)
_cell_length_b                   8.6141(3)
_cell_length_c                   10.4721(4)
_cell_measurement_reflns_used    4488
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.01
_cell_volume                     664.02(4)
_computing_cell_refinement       'Bruker SAINT'
_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      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9354
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    7.450
_exptl_absorpt_correction_T_max  0.4915
_exptl_absorpt_correction_T_min  0.3627
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0045(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         3058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0225
_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)+(0.0259P)²+0.0724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                2412
_reflns_number_total             3058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30151b.txt
_cod_data_source_block           ic8329
_cod_depositor_comments
;
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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7019125
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
Ni Ni 0.45492(4) 0.05344(4) 0.66875(3) 0.02902(9) Uani 1 1 d .
Br1 Br 0.29322(3) -0.00254(3) 0.47711(2) 0.03422(8) Uani 1 1 d .
Br2 Br 0.64575(4) 0.08313(5) 0.84052(3) 0.05744(11) Uani 1 1 d .
N1 N 0.3021(3) 0.2979(2) 0.62151(19) 0.0325(4) Uani 1 1 d .
N2 N 0.3049(3) -0.0380(3) 0.80839(19) 0.0354(5) Uani 1 1 d .
H2 H 0.359(4) -0.044(3) 0.886(3) 0.052(8) Uiso 1 1 d .
C1 C 0.3377(3) 0.3987(3) 0.5123(3) 0.0379(6) Uani 1 1 d .
H1A H 0.4258 0.3504 0.4612 0.045 Uiso 1 1 calc R
C2 C 0.2496(4) 0.5694(3) 0.4732(3) 0.0461(7) Uani 1 1 d .
H2A H 0.2778 0.6354 0.3976 0.055 Uiso 1 1 calc R
C3 C 0.1193(4) 0.6398(3) 0.5481(3) 0.0482(7) Uani 1 1 d .
H3A H 0.0584 0.7552 0.5245 0.058 Uiso 1 1 calc R
C4 C 0.0799(3) 0.5401(3) 0.6569(3) 0.0462(7) Uani 1 1 d .
H4A H -0.0103 0.5870 0.7071 0.055 Uiso 1 1 calc R
C5 C 0.1742(3) 0.3664(3) 0.6945(2) 0.0382(6) Uani 1 1 d .
C6 C 0.1340(4) 0.2558(3) 0.8151(3) 0.0517(7) Uani 1 1 d .
H6A H 0.0211 0.3169 0.8427 0.062 Uiso 1 1 calc R
H6B H 0.2226 0.2358 0.8846 0.062 Uiso 1 1 calc R
C7 C 0.1270(3) 0.0861(3) 0.8028(3) 0.0464(7) Uani 1 1 d .
H7A H 0.0620 0.0428 0.8735 0.056 Uiso 1 1 calc R
H7B H 0.0642 0.1009 0.7200 0.056 Uiso 1 1 calc R
C8 C 0.3066(4) -0.2114(3) 0.8082(3) 0.0489(7) Uani 1 1 d .
H8A H 0.2575 -0.2076 0.7219 0.059 Uiso 1 1 calc R
C9 C 0.4954(5) -0.3252(4) 0.8252(3) 0.0723(10) Uani 1 1 d .
H9A H 0.5614 -0.2797 0.7578 0.108 Uiso 1 1 calc R
H9B H 0.5001 -0.4357 0.8185 0.108 Uiso 1 1 calc R
H9C H 0.5453 -0.3328 0.9102 0.108 Uiso 1 1 calc R
C10 C 0.1970(5) -0.2811(4) 0.9140(3) 0.0651(9) Uani 1 1 d .
H10A H 0.0771 -0.2067 0.9015 0.098 Uiso 1 1 calc R
H10B H 0.2452 -0.2892 0.9997 0.098 Uiso 1 1 calc R
H10C H 0.2001 -0.3912 0.9071 0.098 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni 0.02800(17) 0.03258(17) 0.02563(16) -0.00753(13) 0.00369(12) -0.00847(13)
Br1 0.02924(14) 0.04297(15) 0.03323(14) -0.01474(11) 0.00692(10) -0.01179(11)
Br2 0.04902(18) 0.1037(3) 0.03185(15) -0.01918(15) 0.00206(12) -0.03963(18)
N1 0.0318(11) 0.0342(11) 0.0329(11) -0.0117(9) 0.0020(9) -0.0100(9)
N2 0.0382(12) 0.0470(13) 0.0240(10) -0.0078(9) 0.0033(9) -0.0185(10)
C1 0.0352(14) 0.0372(14) 0.0431(14) -0.0097(12) 0.0033(11) -0.0145(11)
C2 0.0428(16) 0.0359(15) 0.0579(18) -0.0019(13) -0.0079(13) -0.0170(13)
C3 0.0368(15) 0.0323(14) 0.074(2) -0.0141(14) -0.0116(14) -0.0078(12)
C4 0.0354(15) 0.0451(16) 0.0629(19) -0.0294(15) 0.0019(13) -0.0078(13)
C5 0.0332(13) 0.0428(15) 0.0427(14) -0.0204(12) 0.0027(11) -0.0108(12)
C6 0.0517(18) 0.0537(17) 0.0452(16) -0.0190(14) 0.0176(13) -0.0065(14)
C7 0.0361(15) 0.0615(18) 0.0399(15) -0.0058(13) 0.0130(12) -0.0188(14)
C8 0.073(2) 0.0474(16) 0.0321(14) -0.0077(12) 0.0072(14) -0.0297(16)
C9 0.098(3) 0.0449(18) 0.065(2) -0.0081(16) 0.021(2) -0.0161(19)
C10 0.098(3) 0.070(2) 0.0439(17) -0.0052(15) 0.0115(17) -0.057(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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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 Ni N2 98.41(8) . .
N1 Ni Br2 95.39(5) . .
N2 Ni Br2 91.54(6) . .
N1 Ni Br1 111.05(6) . 2_656
N2 Ni Br1 150.08(6) . 2_656
Br2 Ni Br1 90.783(13) . 2_656
N1 Ni Br1 90.21(5) . .
N2 Ni Br1 92.90(6) . .
Br2 Ni Br1 172.274(15) . .
Br1 Ni Br1 82.224(11) 2_656 .
Ni Br1 Ni 97.776(11) 2_656 .
C5 N1 C1 118.7(2) . .
C5 N1 Ni 124.02(17) . .
C1 N1 Ni 117.19(16) . .
C7 N2 C8 114.5(2) . .
C7 N2 Ni 111.04(15) . .
C8 N2 Ni 113.32(15) . .
N1 C1 C2 122.9(2) . .
C3 C2 C1 118.4(3) . .
C4 C3 C2 119.4(2) . .
C3 C4 C5 120.5(3) . .
N1 C5 C4 120.0(2) . .
N1 C5 C6 119.0(2) . .
C4 C5 C6 121.0(2) . .
C5 C6 C7 116.5(2) . .
N2 C7 C6 112.0(2) . .
N2 C8 C9 108.1(2) . .
N2 C8 C10 113.4(2) . .
C9 C8 C10 110.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni N1 2.0142(19) .
Ni N2 2.0525(19) .
Ni Br2 2.4865(4) .
Ni Br1 2.5029(4) 2_656
Ni Br1 2.6208(4) .
Br1 Ni 2.5029(4) 2_656
N1 C5 1.337(3) .
N1 C1 1.349(3) .
N2 C7 1.476(3) .
N2 C8 1.490(3) .
C1 C2 1.375(4) .
C2 C3 1.368(4) .
C3 C4 1.355(4) .
C4 C5 1.404(3) .
C5 C6 1.490(4) .
C6 C7 1.516(4) .
C8 C9 1.503(4) .
C8 C10 1.534(4) .
