#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:25:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179895 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/91/7019119.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_7019119
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            'C28 H32 Br4 N4 Ni2'
_chemical_formula_weight         861.64
_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                99.6200(10)
_cell_angle_beta                 97.4620(10)
_cell_angle_gamma                115.3910(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4314(8)
_cell_length_b                   10.5173(8)
_cell_length_c                   16.3410(12)
_cell_measurement_reflns_used    2759
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.30
_cell_volume                     1555.4(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.1082
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14418
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.373
_exptl_absorpt_correction_T_max  0.6461
_exptl_absorpt_correction_T_min  0.4808
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.366
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       0.0014(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.0842
_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)+(0.1055P)²+20.6978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2482
_refine_ls_wR_factor_ref         0.2710
_reflns_number_gt                2832
_reflns_number_total             5482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30151b.txt
_cod_data_source_block           ic8769
_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               7019119
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
Ni1 Ni 1.0412(2) -0.3267(2) -0.02535(12) 0.0394(6) Uani 1 1 d .
Br1 Br 1.1481(2) -0.4948(2) -0.03662(14) 0.0622(6) Uani 1 1 d .
Br2 Br 1.1347(2) -0.1228(2) 0.09995(12) 0.0683(7) Uani 1 1 d .
N1 N 1.1741(15) -0.2004(15) -0.0947(8) 0.047(3) Uani 1 1 d .
N2 N 0.8949(14) -0.2727(14) -0.0905(8) 0.040(3) Uani 1 1 d .
H2A H 0.8945 -0.2023 -0.0499 0.048 Uiso 1 1 calc R
C1 C 1.3159(19) -0.164(2) -0.0884(12) 0.057(5) Uani 1 1 d .
H1A H 1.3577 -0.2030 -0.0530 0.068 Uiso 1 1 calc R
C2 C 1.397(2) -0.077(2) -0.1285(13) 0.072(6) Uani 1 1 d .
H2B H 1.4970 -0.0465 -0.1175 0.086 Uiso 1 1 calc R
C3 C 1.331(3) -0.030(3) -0.1897(13) 0.076(7) Uani 1 1 d .
H3A H 1.3854 0.0266 -0.2225 0.092 Uiso 1 1 calc R
C4 C 1.186(2) -0.069(2) -0.2001(12) 0.060(5) Uani 1 1 d .
H4B H 1.1390 -0.0406 -0.2400 0.072 Uiso 1 1 calc R
C5 C 1.1126(18) -0.1531(16) -0.1486(10) 0.040(4) Uani 1 1 d .
C6 C 0.9500(18) -0.1963(19) -0.1532(11) 0.049(4) Uani 1 1 d .
H6A H 0.9372 -0.1093 -0.1450 0.059 Uiso 1 1 calc R
H6B H 0.8938 -0.2573 -0.2094 0.059 Uiso 1 1 calc R
C7 C 0.7374(17) -0.3833(18) -0.1166(9) 0.041(4) Uani 1 1 d .
C8 C 0.641(2) -0.353(2) -0.0772(12) 0.056(5) Uani 1 1 d .
C9 C 0.499(2) -0.451(3) -0.0992(16) 0.078(7) Uani 1 1 d .
H9A H 0.4334 -0.4367 -0.0708 0.094 Uiso 1 1 calc R
C10 C 0.448(2) -0.586(3) -0.1705(14) 0.077(7) Uani 1 1 d .
H10A H 0.3507 -0.6537 -0.1903 0.093 Uiso 1 1 calc R
C11 C 0.551(3) -0.601(3) -0.2021(13) 0.082(7) Uani 1 1 d .
H11A H 0.5228 -0.6838 -0.2451 0.098 Uiso 1 1 calc R
C12 C 0.6977(19) -0.503(2) -0.1770(11) 0.053(5) Uani 1 1 d .
C13 C 0.690(2) -0.219(2) -0.0027(13) 0.080(7) Uani 1 1 d .
H13A H 0.7924 -0.1569 0.0052 0.120 Uiso 1 1 calc R
H13B H 0.6711 -0.2495 0.0485 0.120 Uiso 1 1 calc R
H13C H 0.6371 -0.1664 -0.0155 0.120 Uiso 1 1 calc R
C14 C 0.806(2) -0.544(2) -0.2150(12) 0.066(5) Uani 1 1 d .
H14A H 0.9029 -0.4669 -0.1919 0.098 Uiso 1 1 calc R
H14B H 0.7830 -0.5596 -0.2758 0.098 Uiso 1 1 calc R
H14C H 0.7991 -0.6316 -0.2011 0.098 Uiso 1 1 calc R
Ni2 Ni 1.3200(3) -0.5498(2) -0.47845(14) 0.0481(6) Uani 1 1 d .
Br3 Br 1.5092(2) -0.6271(2) -0.44965(14) 0.0664(7) Uani 1 1 d .
Br4 Br 1.1207(2) -0.6708(3) -0.60417(13) 0.0814(8) Uani 1 1 d .
N3 N 1.2044(15) -0.6661(15) -0.4024(9) 0.048(4) Uani 1 1 d .
N4 N 1.286(2) -0.3945(17) -0.4039(11) 0.110(9) Uani 1 1 d .
H4A H 1.2098 -0.4011 -0.4421 0.132 Uiso 1 1 calc R
C15 C 1.150(2) -0.818(2) -0.4159(15) 0.080(7) Uani 1 1 d .
H15A H 1.1691 -0.8687 -0.4611 0.096 Uiso 1 1 calc R
C16 C 1.072(2) -0.891(2) -0.3652(13) 0.067(6) Uani 1 1 d .
H16A H 1.0495 -0.9879 -0.3698 0.080 Uiso 1 1 calc R
C17 C 1.0258(19) -0.824(2) -0.3077(13) 0.062(5) Uani 1 1 d .
H17A H 0.9625 -0.8767 -0.2768 0.074 Uiso 1 1 calc R
C18 C 1.071(2) -0.681(2) -0.2950(10) 0.062(5) Uani 1 1 d .
H18A H 1.0445 -0.6322 -0.2528 0.074 Uiso 1 1 calc R
C19 C 1.1608(16) -0.6032(17) -0.3473(11) 0.045(4) Uani 1 1 d .
C20 C 1.206(2) -0.446(2) -0.3409(12) 0.063(5) Uani 1 1 d .
H20A H 1.1197 -0.4310 -0.3482 0.075 Uiso 1 1 calc R
H20B H 1.2659 -0.3893 -0.2846 0.075 Uiso 1 1 calc R
C21 C 1.378(2) -0.2394(19) -0.3899(10) 0.050(5) Uani 1 1 d .
C22 C 1.330(2) -0.166(3) -0.4339(12) 0.067(6) Uani 1 1 d .
C23 C 1.408(3) -0.027(3) -0.4245(14) 0.077(6) Uani 1 1 d .
H23A H 1.3761 0.0199 -0.4594 0.092 Uiso 1 1 calc R
C24 C 1.535(3) 0.051(2) -0.3641(15) 0.087(8) Uani 1 1 d .
H24A H 1.5842 0.1515 -0.3535 0.104 Uiso 1 1 calc R
C25 C 1.591(2) -0.022(3) -0.3183(12) 0.077(7) Uani 1 1 d .
H25A H 1.6804 0.0289 -0.2789 0.092 Uiso 1 1 calc R
C26 C 1.510(2) -0.173(2) -0.3331(12) 0.060(5) Uani 1 1 d .
C27 C 1.191(3) -0.242(4) -0.5060(16) 0.142(14) Uani 1 1 d .
H27A H 1.1754 -0.1696 -0.5288 0.214 Uiso 1 1 calc R
H27B H 1.1089 -0.2962 -0.4839 0.214 Uiso 1 1 calc R
H27C H 1.2020 -0.3060 -0.5503 0.214 Uiso 1 1 calc R
C28 C 1.578(4) -0.245(4) -0.2789(16) 0.130(12) Uani 1 1 d .
H28A H 1.5152 -0.3481 -0.2930 0.195 Uiso 1 1 calc R
H28B H 1.5905 -0.2051 -0.2196 0.195 Uiso 1 1 calc R
H28C H 1.6715 -0.2279 -0.2907 0.195 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'
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_3
N1 Ni1 N2 80.8(5) .
N1 Ni1 Br2 92.5(4) .
N2 Ni1 Br2 96.3(4) .
N1 Ni1 Br1 93.1(4) .
N2 Ni1 Br1 143.8(4) .
Br2 Ni1 Br1 119.65(11) .
N1 Ni1 Br1 170.9(4) 2_745
N2 Ni1 Br1 94.2(3) 2_745
Br2 Ni1 Br1 95.58(10) 2_745
Br1 Ni1 Br1 86.51(8) 2_745
Ni1 Br1 Ni1 93.49(8) 2_745
C5 N1 C1 118.3(15) .
C5 N1 Ni1 116.1(11) .
C1 N1 Ni1 125.6(11) .
C6 N2 C7 115.3(12) .
C6 N2 Ni1 113.2(10) .
C7 N2 Ni1 118.0(9) .
C2 C1 N1 123.8(18) .
C1 C2 C3 118.3(18) .
C4 C3 C2 119.4(17) .
C3 C4 C5 116.8(17) .
N1 C5 C4 123.0(16) .
N1 C5 C6 116.7(13) .
C4 C5 C6 120.3(15) .
N2 C6 C5 112.7(13) .
C12 C7 C8 123.5(17) .
C12 C7 N2 118.7(14) .
C8 C7 N2 117.8(15) .
C9 C8 C7 119(2) .
C9 C8 C13 118.2(19) .
C7 C8 C13 122.8(17) .
C8 C9 C10 120(2) .
C11 C10 C9 115(2) .
C10 C11 C12 125(2) .
C7 C12 C11 117.4(18) .
C7 C12 C14 123.7(16) .
C11 C12 C14 118.7(18) .
N3 Ni2 N4 79.4(6) .
N3 Ni2 Br4 94.4(4) .
N4 Ni2 Br4 107.7(7) .
N3 Ni2 Br3 91.9(4) .
N4 Ni2 Br3 129.6(7) .
Br4 Ni2 Br3 122.50(13) .
N3 Ni2 Br3 170.4(4) 2_844
N4 Ni2 Br3 94.3(4) 2_844
Br4 Ni2 Br3 94.47(10) 2_844
Br3 Ni2 Br3 86.47(9) 2_844
Ni2 Br3 Ni2 93.53(9) 2_844
C19 N3 C15 117.5(14) .
C19 N3 Ni2 118.3(11) .
C15 N3 Ni2 123.5(12) .
C20 N4 C21 118.8(15) .
C20 N4 Ni2 113.6(13) .
C21 N4 Ni2 123.1(13) .
C16 C15 N3 122(2) .
C15 C16 C17 120(2) .
C18 C17 C16 119.8(16) .
C17 C18 C19 119.1(17) .
N3 C19 C18 121.4(16) .
N3 C19 C20 116.7(15) .
C18 C19 C20 121.8(16) .
N4 C20 C19 111.9(16) .
C22 C21 C26 122.1(18) .
C22 C21 N4 118(2) .
C26 C21 N4 120(2) .
C23 C22 C21 121(2) .
C23 C22 C27 116(2) .
C21 C22 C27 123(3) .
C22 C23 C24 121(2) .
C23 C24 C25 120(2) .
C24 C25 C26 118(2) .
C21 C26 C25 117.6(18) .
C21 C26 C28 127(2) .
C25 C26 C28 115(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.075(13) .
Ni1 N2 2.076(12) .
Ni1 Br2 2.442(3) .
Ni1 Br1 2.457(3) .
Ni1 Br1 2.534(2) 2_745
Br1 Ni1 2.534(2) 2_745
N1 C5 1.31(2) .
N1 C1 1.34(2) .
N2 C6 1.433(18) .
N2 C7 1.50(2) .
C1 C2 1.29(2) .
C2 C3 1.42(3) .
C3 C4 1.36(3) .
C4 C5 1.38(2) .
C5 C6 1.54(2) .
C7 C12 1.33(2) .
C7 C8 1.38(2) .
C8 C9 1.34(3) .
C8 C13 1.55(3) .
C9 C10 1.51(3) .
C10 C11 1.30(3) .
C11 C12 1.39(3) .
C12 C14 1.53(3) .
Ni2 N3 2.031(12) .
Ni2 N4 2.058(19) .
Ni2 Br4 2.431(3) .
Ni2 Br3 2.457(3) .
Ni2 Br3 2.539(3) 2_844
Br3 Ni2 2.539(3) 2_844
N3 C19 1.27(2) .
N3 C15 1.41(2) .
N4 C20 1.44(2) .
N4 C21 1.45(2) .
C15 C16 1.34(2) .
C16 C17 1.34(3) .
C17 C18 1.34(3) .
C18 C19 1.43(2) .
C19 C20 1.50(2) .
C21 C22 1.34(3) .
C21 C26 1.37(3) .
C22 C23 1.30(3) .
C22 C27 1.54(3) .
C23 C24 1.37(3) .
C24 C25 1.39(3) .
C25 C26 1.40(3) .
C26 C28 1.55(3) .
