#------------------------------------------------------------------------------
#$Date: 2017-02-14 15:25:03 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/21/4062174.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_4062174
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            'C35 H21 B F15 N Ni O2'
_chemical_formula_weight         842.05
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.0172(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4931(3)
_cell_length_b                   19.2695(4)
_cell_length_c                   14.7536(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3377.56(17)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.656
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Monclinic' was replaced with
'monoclinic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4062174
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.26985(4) 0.18919(3) 0.52806(4) 0.0611(2) Uani 1 1 d . . .
N N 0.2778(3) 0.2360(2) 0.6456(3) 0.0647(10) Uani 1 1 d . . .
B B 0.6814(4) 0.1935(2) 0.6339(3) 0.0516(11) Uani 1 1 d . . .
O1 O 0.4336(2) 0.18892(13) 0.5705(2) 0.0581(7) Uani 1 1 d . . .
O2 O 0.5958(2) 0.17317(13) 0.68517(18) 0.0544(7) Uani 1 1 d . . .
F1 F 0.5406(2) 0.30769(12) 0.6914(2) 0.0800(8) Uani 1 1 d . . .
F2 F 0.5781(3) 0.44166(14) 0.6918(3) 0.1066(10) Uani 1 1 d . . .
F3 F 0.7517(3) 0.49309(13) 0.6364(2) 0.1040(10) Uani 1 1 d . . .
F4 F 0.8870(3) 0.40344(15) 0.57996(19) 0.0899(8) Uani 1 1 d . . .
F5 F 0.8481(2) 0.26731(13) 0.57515(18) 0.0759(7) Uani 1 1 d . . .
F6 F 0.7544(2) 0.19663(13) 0.84326(17) 0.0748(7) Uani 1 1 d . . .
F7 F 0.9326(2) 0.13526(15) 0.96125(19) 0.0898(8) Uani 1 1 d . . .
F8 F 1.0841(2) 0.06875(16) 0.8947(2) 0.0960(9) Uani 1 1 d . . .
F9 F 1.0500(2) 0.06450(15) 0.7026(2) 0.0947(9) Uani 1 1 d . . .
F10 F 0.8707(2) 0.12217(14) 0.58167(18) 0.0769(7) Uani 1 1 d . . .
F11 F 0.6653(2) 0.04616(11) 0.60045(17) 0.0715(7) Uani 1 1 d . . .
F12 F 0.5780(2) -0.01904(13) 0.43509(19) 0.0824(8) Uani 1 1 d . . .
F13 F 0.4939(2) 0.05374(14) 0.27111(18) 0.0905(8) Uani 1 1 d . . .
F14 F 0.5088(2) 0.19512(14) 0.27550(18) 0.0870(8) Uani 1 1 d . . .
F15 F 0.6020(2) 0.26154(12) 0.43691(17) 0.0756(7) Uani 1 1 d . . .
C1 C 0.4890(3) 0.17529(19) 0.6538(3) 0.0524(10) Uani 1 1 d . . .
C2 C 0.4326(3) 0.1591(2) 0.7269(3) 0.0552(10) Uani 1 1 d . . .
C3 C 0.4836(4) 0.1140(2) 0.8013(3) 0.0725(13) Uani 1 1 d . . .
H3 H 0.5533 0.0945 0.8065 0.087 Uiso 1 1 calc R . .
C4 C 0.4286(5) 0.0983(3) 0.8684(4) 0.0916(16) Uani 1 1 d . . .
H4 H 0.4620 0.0685 0.9188 0.110 Uiso 1 1 calc R . .
C5 C 0.3247(5) 0.1273(3) 0.8595(4) 0.0958(17) Uani 1 1 d . . .
H5 H 0.2888 0.1164 0.9043 0.115 Uiso 1 1 calc R . .
C6 C 0.2738(4) 0.1711(3) 0.7872(4) 0.0779(14) Uani 1 1 d . . .
H6 H 0.2030 0.1893 0.7812 0.093 Uiso 1 1 calc R . .
C7 C 0.3296(4) 0.1885(2) 0.7218(3) 0.0607(11) Uani 1 1 d . . .
C8 C 0.2579(4) 0.2994(3) 0.6645(4) 0.0831(15) Uani 1 1 d . . .
C9 C 0.2883(5) 0.3278(3) 0.7646(5) 0.108(2) Uani 1 1 d . . .
H9A H 0.2226 0.3256 0.7864 0.129 Uiso 1 1 calc R . .
H9B H 0.3463 0.2989 0.8064 0.129 Uiso 1 1 calc R . .
C10 C 0.3285(6) 0.3994(3) 0.7713(6) 0.125(2) Uani 1 1 d . . .
H10A H 0.4034 0.4002 0.7649 0.150 Uiso 1 1 calc R . .
H10B H 0.3333 0.4179 0.8336 0.150 Uiso 1 1 calc R . .
C11 C 0.2519(6) 0.4450(3) 0.6955(7) 0.137(3) Uani 1 1 d . . .
H11A H 0.2820 0.4917 0.7015 0.165 Uiso 1 1 calc R . .
H11B H 0.1782 0.4469 0.7043 0.165 Uiso 1 1 calc R . .
C12 C 0.2407(6) 0.4170(3) 0.5957(6) 0.132(3) Uani 1 1 d . . .
H12A H 0.1899 0.4465 0.5482 0.158 Uiso 1 1 calc R . .
H12B H 0.3136 0.4180 0.5853 0.158 Uiso 1 1 calc R . .
C13 C 0.1970(5) 0.3447(3) 0.5842(5) 0.1046(19) Uani 1 1 d . . .
H13A H 0.1178 0.3453 0.5794 0.125 Uiso 1 1 calc R . .
H13B H 0.2036 0.3256 0.5254 0.125 Uiso 1 1 calc R . .
C14 C 0.1049(4) 0.1906(3) 0.4577(4) 0.0846(15) Uani 1 1 d . . .
H14A H 0.0542 0.1875 0.4958 0.102 Uiso 1 1 calc R . .
H14B H 0.0799 0.2226 0.4046 0.102 Uiso 1 1 calc R . .
C15 C 0.1550(4) 0.1282(3) 0.4412(3) 0.0760(13) Uani 1 1 d . . .
C16 C 0.2457(4) 0.1365(3) 0.4070(3) 0.0751(13) Uani 1 1 d . . .
H16A H 0.2327 0.1637 0.3493 0.090 Uiso 1 1 calc R . .
H16B H 0.2930 0.0962 0.4097 0.090 Uiso 1 1 calc R . .
C17 C 0.1286(5) 0.0596(3) 0.4782(5) 0.1039(18) Uani 1 1 d . . .
H17A H 0.0712 0.0363 0.4289 0.125 Uiso 1 1 calc R . .
H17B H 0.1025 0.0672 0.5321 0.125 Uiso 1 1 calc R . .
H17C H 0.1953 0.0315 0.4970 0.125 Uiso 1 1 calc R . .
C18 C 0.6935(3) 0.2793(2) 0.6337(3) 0.0529(10) Uani 1 1 d . . .
C19 C 0.6287(4) 0.3276(2) 0.6621(3) 0.0623(11) Uani 1 1 d . . .
C20 C 0.6465(4) 0.3984(2) 0.6633(3) 0.0716(13) Uani 1 1 d . . .
C21 C 0.7327(4) 0.4240(2) 0.6351(3) 0.0737(13) Uani 1 1 d . . .
C22 C 0.8002(4) 0.3797(3) 0.6072(3) 0.0659(12) Uani 1 1 d . . .
C23 C 0.7798(4) 0.3092(2) 0.6060(3) 0.0603(11) Uani 1 1 d . . .
C24 C 0.7996(3) 0.1610(2) 0.7050(3) 0.0535(10) Uani 1 1 d . . .
C25 C 0.8237(3) 0.1633(2) 0.8029(3) 0.0573(10) Uani 1 1 d . . .
C26 C 0.9165(4) 0.1322(2) 0.8671(3) 0.0614(11) Uani 1 1 d . . .
C27 C 0.9931(4) 0.0986(2) 0.8336(4) 0.0664(12) Uani 1 1 d . . .
C28 C 0.9752(4) 0.0969(2) 0.7382(4) 0.0677(12) Uani 1 1 d . . .
C29 C 0.8807(3) 0.1276(2) 0.6760(3) 0.0598(11) Uani 1 1 d . . .
C30 C 0.6394(3) 0.1576(2) 0.5287(3) 0.0527(10) Uani 1 1 d . . .
C31 C 0.6291(3) 0.0859(2) 0.5211(3) 0.0568(10) Uani 1 1 d . . .
C32 C 0.5828(3) 0.0511(2) 0.4366(3) 0.0622(11) Uani 1 1 d . . .
C33 C 0.5412(4) 0.0873(3) 0.3545(3) 0.0641(11) Uani 1 1 d . . .
C34 C 0.5486(3) 0.1580(2) 0.3569(3) 0.0608(11) Uani 1 1 d . . .
C35 C 0.5978(3) 0.1910(2) 0.4422(3) 0.0560(10) Uani 1 1 d . . .
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
Ni N 1.929(4) . ?
Ni O1 1.946(3) . ?
Ni C15 1.986(5) . ?
Ni C16 1.994(5) . ?
Ni C14 2.000(5) . ?
N C8 1.294(6) . ?
N C7 1.438(6) . ?
B O2 1.539(5) . ?
B C30 1.631(6) . ?
B C24 1.649(6) . ?
B C18 1.661(6) . ?
O1 C1 1.237(5) . ?
O2 C1 1.271(5) . ?
F1 C19 1.357(5) . ?
F2 C20 1.350(5) . ?
F3 C21 1.350(5) . ?
F4 C22 1.348(5) . ?
F5 C23 1.351(5) . ?
F6 C25 1.355(5) . ?
F7 C26 1.342(5) . ?
F8 C27 1.342(5) . ?
F9 C28 1.357(5) . ?
F10 C29 1.362(5) . ?
F11 C31 1.355(5) . ?
F12 C32 1.353(5) . ?
F13 C33 1.354(5) . ?
F14 C34 1.353(5) . ?
F15 C35 1.363(5) . ?
C1 C2 1.492(6) . ?
C2 C7 1.387(6) . ?
C2 C3 1.390(6) . ?
C3 C4 1.401(7) . ?
C4 C5 1.382(8) . ?
C5 C6 1.356(7) . ?
C6 C7 1.395(6) . ?
C8 C13 1.478(8) . ?
C8 C9 1.510(8) . ?
C9 C10 1.462(8) . ?
C10 C11 1.508(10) . ?
C11 C12 1.534(10) . ?
C12 C13 1.486(8) . ?
C14 C15 1.410(7) . ?
C15 C16 1.385(6) . ?
C15 C17 1.506(7) . ?
C18 C19 1.380(6) . ?
C18 C23 1.390(6) . ?
C19 C20 1.382(6) . ?
C20 C21 1.362(7) . ?
C21 C22 1.351(7) . ?
C22 C23 1.382(6) . ?
C24 C29 1.376(6) . ?
C24 C25 1.382(6) . ?
C25 C26 1.386(6) . ?
C26 C27 1.368(6) . ?
C27 C28 1.355(6) . ?
C28 C29 1.384(6) . ?
C30 C35 1.379(6) . ?
C30 C31 1.388(6) . ?
C31 C32 1.376(6) . ?
C32 C33 1.353(6) . ?
C33 C34 1.365(6) . ?
C34 C35 1.374(6) . ?
