#------------------------------------------------------------------------------
#$Date: 2017-02-14 15:25:03 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/21/4062173.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_4062173
loop_
_publ_author_name
'Shim, Chang Bo'
'Kim, Young Heui'
'Lee, Bun Yeoul'
'Dong, Yongkwan'
'Yun, Hoseop'
_publ_section_title
;
 [2-(Alkylideneamino)benzoato]nickel(II) Complexes: Active Catalysts
 for Ethylene Polymerization
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4272
_journal_page_last               4280
_journal_paper_doi               10.1021/om0303303
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C17 H22 N Ni O2'
_chemical_formula_weight         331.07
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.6100(10)
_cell_angle_beta                 111.6960(10)
_cell_angle_gamma                114.8280(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4241(8)
_cell_length_b                   9.8557(8)
_cell_length_c                   10.2580(8)
_cell_measurement_temperature    293(2)
_cell_volume                     776.09(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.417
_refine_ls_R_factor_obs          0.0281
_refine_ls_wR_factor_obs         0.0826
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4062173
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni1 Ni 0.10967(2) 0.05338(2) 0.18947(2) 0.02220(9) Uani 1 d . .
N1 N 0.2884(2) 0.00491(14) 0.18696(14) 0.0219(3) Uani 1 d . .
O1 O 0.2656(2) 0.29621(13) -0.07848(13) 0.0303(3) Uani 1 d . .
O2 O 0.12056(15) 0.14939(12) 0.03157(12) 0.0247(2) Uani 1 d . .
C11 C 0.4424(2) 0.1471(2) 0.2164(2) 0.0233(3) Uani 1 d . .
C12 C 0.6014(2) 0.1769(2) 0.3262(2) 0.0299(4) Uani 1 d . .
H12 H 0.6073(2) 0.1044(2) 0.3789(2) 0.036 Uiso 1 calc R .
C13 C 0.7512(2) 0.3142(2) 0.3576(2) 0.0340(4) Uani 1 d . .
H13 H 0.8570(2) 0.3335(2) 0.4310(2) 0.041 Uiso 1 calc R .
C14 C 0.7418(2) 0.4228(2) 0.2786(2) 0.0326(4) Uani 1 d . .
H14 H 0.8418(2) 0.5144(2) 0.2982(2) 0.039 Uiso 1 calc R .
C15 C 0.5828(2) 0.3938(2) 0.1707(2) 0.0266(3) Uani 1 d . .
H15 H 0.5772(2) 0.4665(2) 0.1183(2) 0.032 Uiso 1 calc R .
C16 C 0.4314(2) 0.2574(2) 0.1395(2) 0.0229(3) Uani 1 d . .
C17 C 0.2621(2) 0.2340(2) 0.0215(2) 0.0227(3) Uani 1 d . .
C21 C 0.2773(2) -0.1272(2) 0.1467(2) 0.0222(3) Uani 1 d . .
C22 C 0.4070(2) -0.1518(2) 0.1107(2) 0.0270(3) Uani 1 d . .
H22A H 0.5041(2) -0.0524(2) 0.1265(2) 0.032 Uiso 1 calc R .
H22B H 0.3528(2) -0.2062(2) 0.0091(2) 0.032 Uiso 1 calc R .
C23 C 0.4736(2) -0.2463(2) 0.2060(2) 0.0314(4) Uani 1 d . .
H23A H 0.5499(2) -0.2681(2) 0.1761(2) 0.038 Uiso 1 calc R .
H23B H 0.5404(2) -0.1861(2) 0.3065(2) 0.038 Uiso 1 calc R .
C24 C 0.3232(2) -0.3979(2) 0.1933(2) 0.0327(4) Uani 1 d . .
H24A H 0.2643(2) -0.4631(2) 0.0951(2) 0.039 Uiso 1 calc R .
H24B H 0.3678(2) -0.4521(2) 0.2590(2) 0.039 Uiso 1 calc R .
C25 C 0.1945(2) -0.3685(2) 0.2298(2) 0.0300(4) Uani 1 d . .
H25A H 0.2504(2) -0.3130(2) 0.3312(2) 0.036 Uiso 1 calc R .
H25B H 0.0970(2) -0.4669(2) 0.2157(2) 0.036 Uiso 1 calc R .
C26 C 0.1269(2) -0.2742(2) 0.1348(2) 0.0258(3) Uani 1 d . .
H26A H 0.0582(2) -0.3346(2) 0.0344(2) 0.031 Uiso 1 calc R .
H26B H 0.0531(2) -0.2501(2) 0.1665(2) 0.031 Uiso 1 calc R .
C31 C -0.0481(3) 0.1200(2) 0.2287(2) 0.0336(4) Uani 1 d . .
H31A H -0.1443(38) 0.0292(32) 0.1907(29) 0.068(8) Uiso 1 d . .
H31B H -0.0480(28) 0.2100(25) 0.2034(22) 0.033(5) Uiso 1 d . .
C32 C 0.0867(3) 0.1309(2) 0.3554(2) 0.0334(4) Uani 1 d . .
H32 H 0.0193(3) 0.1167(2) 0.4115(2) 0.040 Uiso 1 calc R .
C33 C 0.0900(3) -0.0096(2) 0.3646(2) 0.0336(4) Uani 1 d . .
H33A H -0.0042(35) -0.1024(30) 0.3312(27) 0.057(7) Uiso 1 d . .
H33B H 0.1810(31) -0.0065(25) 0.4357(24) 0.040(6) Uiso 1 d . .
C34 C 0.2319(4) 0.2845(2) 0.4584(2) 0.0536(6) Uani 1 d . .
H34A H 0.2153(14) 0.3003(10) 0.5438(9) 0.080 Uiso 1 calc R .
H34B H 0.2319(16) 0.3659(3) 0.4118(7) 0.080 Uiso 1 calc R .
H34C H 0.3412(4) 0.2849(8) 0.4853(16) 0.080 Uiso 1 calc R .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O2 1.9401(11) . ?
Ni1 N1 1.9426(13) . ?
Ni1 C32 1.943(2) . ?
Ni1 C33 1.985(2) . ?
Ni1 C31 2.008(2) . ?
N1 C21 1.289(2) . ?
N1 C11 1.441(2) . ?
O1 C17 1.232(2) . ?
O2 C17 1.290(2) . ?
C11 C12 1.393(2) . ?
C11 C16 1.398(2) . ?
C12 C13 1.390(2) . ?
C12 H12 0.93 . ?
C13 C14 1.396(3) . ?
C13 H13 0.93 . ?
C14 C15 1.388(3) . ?
C14 H14 0.93 . ?
C15 C16 1.394(2) . ?
C15 H15 0.93 . ?
C16 C17 1.514(2) . ?
C21 C26 1.500(2) . ?
C21 C22 1.503(2) . ?
C22 C23 1.539(2) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C23 C24 1.523(2) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C24 C25 1.520(2) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 C26 1.540(2) . ?
C25 H25A 0.97 . ?
C25 H25B 0.97 . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C31 C32 1.400(3) . ?
C31 H31A 0.89(3) . ?
C31 H31B 0.94(2) . ?
C32 C33 1.407(2) . ?
C32 C34 1.507(3) . ?
C32 H32 0.98 . ?
C33 H33A 0.89(3) . ?
C33 H33B 0.88(2) . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
