#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:25:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179895 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/91/7019123.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_7019123
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            'C30 H36 Br4 N4 Ni2'
_chemical_formula_weight         889.69
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.0572(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.7867(4)
_cell_length_b                   10.3876(4)
_cell_length_c                   14.1012(5)
_cell_measurement_reflns_used    5364
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.97
_cell_volume                     1641.45(10)
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17090
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.042
_exptl_absorpt_correction_T_max  0.4914
_exptl_absorpt_correction_T_min  0.3562
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0360
_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)+(0.0485P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                2573
_reflns_number_total             3775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30151b.txt
_cod_data_source_block           ic8755
_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.

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      P2(1)/n
_cod_database_code               7019123
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
Ni Ni -0.06453(4) 0.40926(4) 0.08404(3) 0.03436(13) Uani 1 1 d .
Br1 Br -0.00972(4) 0.64169(3) 0.05850(3) 0.05132(14) Uani 1 1 d .
Br2 Br -0.27983(4) 0.43866(5) 0.03932(4) 0.06784(17) Uani 1 1 d .
N1 N -0.0683(3) 0.2200(2) 0.1245(2) 0.0350(7) Uani 1 1 d .
N2 N -0.0300(3) 0.4291(3) 0.2378(2) 0.0415(8) Uani 1 1 d .
H2A H -0.106(4) 0.448(4) 0.230(3) 0.058(14) Uiso 1 1 d .
C1 C -0.0997(4) 0.1223(3) 0.0589(3) 0.0489(10) Uani 1 1 d .
H1A H -0.1238 0.1406 -0.0090 0.059 Uiso 1 1 calc R
C2 C -0.0972(4) -0.0039(4) 0.0892(3) 0.0560(12) Uani 1 1 d .
H2B H -0.1197 -0.0696 0.0423 0.067 Uiso 1 1 calc R
C3 C -0.0616(4) -0.0313(3) 0.1879(3) 0.0523(11) Uani 1 1 d .
H3A H -0.0576 -0.1162 0.2098 0.063 Uiso 1 1 calc R
C4 C -0.0313(4) 0.0684(4) 0.2556(3) 0.0509(10) Uani 1 1 d .
H4A H -0.0071 0.0515 0.3237 0.061 Uiso 1 1 calc R
C5 C -0.0370(3) 0.1925(3) 0.2218(3) 0.0362(8) Uani 1 1 d .
C6 C -0.0047(4) 0.3054(4) 0.2934(3) 0.0543(11) Uani 1 1 d .
H6A H 0.0821 0.3018 0.3240 0.065 Uiso 1 1 calc R
C7 C -0.0564(8) 0.2950(5) 0.3767(4) 0.143(4) Uani 1 1 d .
H7A H -0.0335 0.3687 0.4195 0.215 Uiso 1 1 calc R
H7B H -0.0274 0.2182 0.4143 0.215 Uiso 1 1 calc R
H7C H -0.1419 0.2914 0.3503 0.215 Uiso 1 1 calc R
C8 C 0.0403(3) 0.5355(3) 0.2921(3) 0.0350(8) Uani 1 1 d .
C9 C 0.1604(4) 0.5423(4) 0.3011(3) 0.0463(9) Uani 1 1 d .
C10 C 0.2249(4) 0.6443(5) 0.3533(3) 0.0629(13) Uani 1 1 d .
H10A H 0.3058 0.6501 0.3604 0.075 Uiso 1 1 calc R
C11 C 0.1739(5) 0.7368(4) 0.3949(3) 0.0661(14) Uani 1 1 d .
H11A H 0.2203 0.8030 0.4316 0.079 Uiso 1 1 calc R
C12 C 0.0551(5) 0.7326(4) 0.3827(3) 0.0585(13) Uani 1 1 d .
H12A H 0.0203 0.7979 0.4092 0.070 Uiso 1 1 calc R
C13 C -0.0153(4) 0.6318(4) 0.3311(3) 0.0451(10) Uani 1 1 d .
C14 C 0.2212(4) 0.4466(5) 0.2515(4) 0.0757(15) Uani 1 1 d .
H14A H 0.2949 0.4824 0.2480 0.114 Uiso 1 1 calc R
H14B H 0.1700 0.4283 0.1854 0.114 Uiso 1 1 calc R
H14C H 0.2372 0.3685 0.2898 0.114 Uiso 1 1 calc R
C15 C -0.1454(5) 0.6313(5) 0.3176(5) 0.0871(18) Uani 1 1 d .
H15A H -0.1888 0.6239 0.2479 0.131 Uiso 1 1 calc R
H15B H -0.1671 0.7100 0.3432 0.131 Uiso 1 1 calc R
H15C H -0.1644 0.5596 0.3529 0.131 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_1
_geom_angle_site_symmetry_3
N1 Ni N2 79.61(11) . .
N1 Ni Br2 94.67(9) . .
N2 Ni Br2 96.23(11) . .
N1 Ni Br1 93.69(8) . 3_565
N2 Ni Br1 148.92(11) . 3_565
Br2 Ni Br1 114.64(3) . 3_565
N1 Ni Br1 166.81(9) . .
N2 Ni Br1 94.41(8) . .
Br2 Ni Br1 97.68(2) . .
Br1 Ni Br1 85.373(18) 3_565 .
Ni Br1 Ni 94.627(18) 3_565 .
C5 N1 C1 118.3(3) . .
C5 N1 Ni 117.9(2) . .
C1 N1 Ni 123.8(3) . .
C8 N2 C6 113.1(3) . .
C8 N2 Ni 121.2(2) . .
C6 N2 Ni 113.9(2) . .
N1 C1 C2 122.0(4) . .
C3 C2 C1 119.3(4) . .
C2 C3 C4 119.0(3) . .
C5 C4 C3 119.5(4) . .
N1 C5 C4 121.8(3) . .
N1 C5 C6 116.7(3) . .
C4 C5 C6 121.4(3) . .
N2 C6 C7 114.5(4) . .
N2 C6 C5 110.5(3) . .
C7 C6 C5 112.9(4) . .
C9 C8 C13 121.1(3) . .
C9 C8 N2 119.3(3) . .
C13 C8 N2 119.5(4) . .
C10 C9 C8 117.9(4) . .
C10 C9 C14 119.3(4) . .
C8 C9 C14 122.7(4) . .
C11 C10 C9 122.0(5) . .
C12 C11 C10 120.0(4) . .
C11 C12 C13 121.0(4) . .
C12 C13 C8 117.9(4) . .
C12 C13 C15 119.6(4) . .
C8 C13 C15 122.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni N1 2.051(3) .
Ni N2 2.089(3) .
Ni Br2 2.4370(7) .
Ni Br1 2.4852(6) 3_565
Ni Br1 2.5535(5) .
Br1 Ni 2.4851(6) 3_565
N1 C5 1.336(4) .
N1 C1 1.346(4) .
N2 C8 1.449(4) .
N2 C6 1.486(5) .
C1 C2 1.376(5) .
C2 C3 1.354(6) .
C3 C4 1.378(6) .
C4 C5 1.369(5) .
C5 C6 1.517(5) .
C6 C7 1.487(7) .
C8 C9 1.384(5) .
C8 C13 1.399(5) .
C9 C10 1.377(6) .
C9 C14 1.517(6) .
C10 C11 1.358(7) .
C11 C12 1.357(7) .
C12 C13 1.393(6) .
C13 C15 1.486(7) .
