#------------------------------------------------------------------------------
#$Date: 2019-10-02 16:26:14 +0300 (Wed, 02 Oct 2019) $
#$Revision: 219032 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/02/4100276.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_4100276
loop_
_publ_author_name
'Kleigrewe, Nina'
'Steffen, Winfried'
'Blömker, Tobias'
'Kehr, Gerald'
'Fröhlich, Roland'
'Wibbeling, Birgit'
'Erker, Gerhard'
'Wasilke, Julia-Christina'
'Wu, Guang'
'Bazan, Guillermo C.'
_publ_section_title
;
 Chelate Bis(imino)pyridine Cobalt Complexes: Synthesis, Reduction,
 and Evidence for the Generation of Ethene Polymerization Catalysts by
 Li⁺ Cation Activation
;
_journal_coden_ASTM              JACSAT
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13955
_journal_page_last               13968
_journal_paper_doi               10.1021/ja052129k
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C46 H53 Cl2 Co N3 O'
_chemical_formula_weight         793.74
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.02(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.439(1)
_cell_length_b                   25.767(1)
_cell_length_c                   9.547(1)
_cell_measurement_temperature    198(2)
_cell_volume                     2137.1(3)
_diffrn_ambient_temperature      198(2)
_exptl_crystal_density_diffrn    1.234
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4100276
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.40821(5) 0.549320(19) 0.66202(4) 0.03166(12) Uani 1 1 d . . .
Cl1 Cl 0.44828(14) 0.58419(5) 0.88829(10) 0.0545(3) Uani 1 1 d . . .
Cl2 Cl 0.19502(10) 0.49984(4) 0.53214(11) 0.0463(2) Uani 1 1 d . . .
N1 N 0.3312(3) 0.62168(12) 0.5237(3) 0.0314(6) Uani 1 1 d . . .
C11 C 0.2834(4) 0.66857(15) 0.5738(4) 0.0356(8) Uani 1 1 d . . .
C12 C 0.1326(5) 0.67282(17) 0.5699(4) 0.0425(9) Uani 1 1 d . . .
C13 C 0.0936(6) 0.71895(19) 0.6215(5) 0.0524(11) Uani 1 1 d . . .
H13 H -0.0081 0.7232 0.6171 0.063 Uiso 1 1 calc R . .
C14 C 0.1975(6) 0.75834(18) 0.6783(5) 0.0538(11) Uani 1 1 d . . .
H14 H 0.1679 0.7893 0.7139 0.065 Uiso 1 1 calc R . .
C15 C 0.3441(6) 0.75331(18) 0.6839(5) 0.0521(10) Uani 1 1 d . . .
H15 H 0.4151 0.7810 0.7234 0.062 Uiso 1 1 calc R . .
C16 C 0.3919(5) 0.70815(17) 0.6327(4) 0.0450(9) Uani 1 1 d . . .
C17 C 0.0169(5) 0.6284(2) 0.5155(6) 0.0550(11) Uani 1 1 d . . .
H17 H 0.0585 0.6020 0.4646 0.066 Uiso 1 1 calc R . .
C18 C -0.1424(5) 0.6459(3) 0.3999(7) 0.0762(16) Uani 1 1 d . . .
H18A H -0.1896 0.6694 0.4500 0.114 Uiso 1 1 calc R . .
H18B H -0.2086 0.6155 0.3615 0.114 Uiso 1 1 calc R . .
H18C H -0.1302 0.6639 0.3149 0.114 Uiso 1 1 calc R . .
C19 C -0.0002(7) 0.6022(3) 0.6531(8) 0.0816(18) Uani 1 1 d . . .
H19A H 0.1011 0.5909 0.7255 0.122 Uiso 1 1 calc R . .
H19B H -0.0684 0.5721 0.6185 0.122 Uiso 1 1 calc R . .
H19C H -0.0441 0.6270 0.7028 0.122 Uiso 1 1 calc R . .
C20 C 0.5571(5) 0.7045(2) 0.6467(6) 0.0634(13) Uani 1 1 d . . .
H20 H 0.5684 0.6708 0.6002 0.076 Uiso 1 1 calc R . .
C21 C 0.6680(7) 0.7035(3) 0.8137(8) 0.104(2) Uani 1 1 d . . .
H21A H 0.6706 0.7378 0.8589 0.155 Uiso 1 1 calc R . .
H21B H 0.7714 0.6944 0.8207 0.155 Uiso 1 1 calc R . .
H21C H 0.6333 0.6777 0.8686 0.155 Uiso 1 1 calc R . .
C22 C 0.5963(7) 0.7477(3) 0.5592(8) 0.0811(18) Uani 1 1 d . . .
H22A H 0.5291 0.7452 0.4511 0.122 Uiso 1 1 calc R . .
H22B H 0.7039 0.7444 0.5714 0.122 Uiso 1 1 calc R . .
H22C H 0.5812 0.7814 0.5989 0.122 Uiso 1 1 calc R . .
C2 C 0.3481(4) 0.61999(14) 0.3952(4) 0.0314(7) Uani 1 1 d . . .
C201 C 0.3012(4) 0.66065(15) 0.2767(4) 0.0347(7) Uani 1 1 d . . .
C202 C 0.1536(4) 0.68099(16) 0.2242(4) 0.0405(9) Uani 1 1 d . . .
H202 H 0.0835 0.6698 0.2673 0.049 Uiso 1 1 calc R . .
C203 C 0.1082(6) 0.7179(2) 0.1082(5) 0.0561(12) Uani 1 1 d . . .
H203 H 0.0073 0.7320 0.0722 0.067 Uiso 1 1 calc R . .
C204 C 0.2099(7) 0.7338(2) 0.0461(5) 0.0696(15) Uani 1 1 d . . .
H204 H 0.1778 0.7586 -0.0340 0.084 Uiso 1 1 calc R . .
C205 C 0.3559(7) 0.7146(2) 0.0970(6) 0.0691(15) Uani 1 1 d . . .
H205 H 0.4250 0.7263 0.0533 0.083 Uiso 1 1 calc R . .
C206 C 0.4036(5) 0.67796(18) 0.2132(5) 0.0503(10) Uani 1 1 d . . .
H206 H 0.5056 0.6647 0.2493 0.060 Uiso 1 1 calc R . .
C3 C 0.4252(4) 0.57241(14) 0.3703(4) 0.0317(7) Uani 1 1 d . . .
N4 N 0.4897(3) 0.54248(12) 0.4935(3) 0.0298(6) Uani 1 1 d . . .
C5 C 0.4355(4) 0.55932(15) 0.2336(4) 0.0368(9) Uani 1 1 d . . .
H5 H 0.3882 0.5804 0.1459 0.044 Uiso 1 1 calc R . .
C6 C 0.5157(4) 0.51521(17) 0.2272(4) 0.0422(9) Uani 1 1 d . . .
H6 H 0.5251 0.5058 0.1350 0.051 Uiso 1 1 calc R . .
C7 C 0.5826(4) 0.48469(17) 0.3564(4) 0.0385(8) Uani 1 1 d . . .
H7 H 0.6379 0.4542 0.3537 0.046 Uiso 1 1 calc R . .
C8 C 0.5671(4) 0.49955(14) 0.4892(4) 0.0314(7) Uani 1 1 d . . .
C9 C 0.6327(4) 0.47044(14) 0.6354(3) 0.0301(7) Uani 1 1 d . . .
C901 C 0.7380(4) 0.42640(15) 0.6418(4) 0.0332(7) Uani 1 1 d . . .
C902 C 0.6968(5) 0.37575(16) 0.6616(4) 0.0420(9) Uani 1 1 d . . .
H902 H 0.6070 0.3696 0.6811 0.050 Uiso 1 1 calc R . .
C903 C 0.7876(5) 0.33416(18) 0.6528(5) 0.0527(11) Uani 1 1 d . . .
H903 H 0.7594 0.2997 0.6664 0.063 Uiso 1 1 calc R . .
C904 C 0.9173(5) 0.34281(19) 0.6245(5) 0.0514(11) Uani 1 1 d . . .
H904 H 0.9789 0.3144 0.6189 0.062 Uiso 1 1 calc R . .
C905 C 0.9586(4) 0.39264(19) 0.6041(4) 0.0471(10) Uani 1 1 d . . .
H905 H 1.0487 0.3984 0.5847 0.056 Uiso 1 1 calc R . .
C906 C 0.8690(4) 0.43456(16) 0.6118(4) 0.0391(8) Uani 1 1 d . . .
H906 H 0.8974 0.4688 0.5965 0.047 Uiso 1 1 calc R . .
N10 N 0.5916(3) 0.48549(11) 0.7426(3) 0.0294(6) Uani 1 1 d . . .
C111 C 0.6605(4) 0.46253(15) 0.8905(4) 0.0313(7) Uani 1 1 d . . .
C112 C 0.5851(4) 0.42264(16) 0.9340(4) 0.0361(8) Uani 1 1 d . . .
C113 C 0.6591(5) 0.40155(18) 1.0796(4) 0.0427(9) Uani 1 1 d . . .
H113 H 0.6120 0.3736 1.1099 0.051 Uiso 1 1 calc R . .
C114 C 0.7982(5) 0.4203(2) 1.1798(4) 0.0477(10) Uani 1 1 d . . .
H114 H 0.8468 0.4050 1.2777 0.057 Uiso 1 1 calc R . .
C115 C 0.8668(4) 0.46129(19) 1.1380(4) 0.0443(10) Uani 1 1 d . . .
H115 H 0.9610 0.4749 1.2092 0.053 Uiso 1 1 calc R . .
C116 C 0.8013(4) 0.48311(15) 0.9943(4) 0.0359(8) Uani 1 1 d . . .
C117 C 0.4248(4) 0.40538(17) 0.8372(4) 0.0424(9) Uani 1 1 d . . .
H117 H 0.4015 0.4170 0.7305 0.051 Uiso 1 1 calc R . .
C118 C 0.3135(5) 0.4334(2) 0.8931(5) 0.0503(10) Uani 1 1 d . . .
H11A H 0.3434 0.4266 1.0020 0.076 Uiso 1 1 calc R . .
H11B H 0.2087 0.4206 0.8368 0.076 Uiso 1 1 calc R . .
H11C H 0.3171 0.4708 0.8765 0.076 Uiso 1 1 calc R . .
C119 C 0.3991(6) 0.3467(2) 0.8339(6) 0.0618(12) Uani 1 1 d . . .
H11D H 0.4800 0.3290 0.8119 0.093 Uiso 1 1 calc R . .
H11E H 0.2984 0.3383 0.7547 0.093 Uiso 1 1 calc R . .
H11F H 0.4025 0.3352 0.9331 0.093 Uiso 1 1 calc R . .
C120 C 0.8830(5) 0.52868(18) 0.9547(5) 0.0489(10) Uani 1 1 d . . .
H120 H 0.8240 0.5382 0.8457 0.059 Uiso 1 1 calc R . .
C121 C 0.8857(7) 0.5755(2) 1.0530(8) 0.0832(18) Uani 1 1 d . . .
H12A H 0.9338 0.5659 1.1607 0.125 Uiso 1 1 calc R . .
H12B H 0.7801 0.5874 1.0292 0.125 Uiso 1 1 calc R . .
H12C H 0.9450 0.6036 1.0322 0.125 Uiso 1 1 calc R . .
C122 C 1.0455(5) 0.5138(3) 0.9745(7) 0.0781(17) Uani 1 1 d . . .
H12D H 1.0967 0.5439 0.9524 0.117 Uiso 1 1 calc R . .
H12E H 1.0413 0.4855 0.9045 0.117 Uiso 1 1 calc R . .
H12F H 1.1032 0.5025 1.0795 0.117 Uiso 1 1 calc R . .
O101 O 1.0893(8) 0.3296(4) 1.3134(11) 0.199(4) Uani 1 1 d . . .
C102 C 1.1495(14) 0.3562(4) 1.2508(19) 0.182(7) Uani 1 1 d . . .
C103 C 1.0856(8) 0.3516(3) 1.0718(8) 0.095(2) Uani 1 1 d . . .
H10A H 0.9973 0.3280 1.0363 0.143 Uiso 1 1 calc R . .
H10B H 1.1665 0.3381 1.0416 0.143 Uiso 1 1 calc R . .
H10C H 1.0533 0.3860 1.0263 0.143 Uiso 1 1 calc R . .
C104 C 1.2691(10) 0.3872(4) 1.3066(12) 0.151(5) Uani 1 1 d . . .
H10D H 1.3039 0.3886 1.4177 0.226 Uiso 1 1 calc R . .
H10E H 1.2400 0.4221 1.2642 0.226 Uiso 1 1 calc R . .
H10F H 1.3525 0.3740 1.2797 0.226 Uiso 1 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
Co N4 2.044(2) . ?
Co Cl1 2.2311(10) . ?
Co N1 2.235(3) . ?
Co N10 2.292(3) . ?
Co Cl2 2.2937(11) . ?
N1 C2 1.298(4) . ?
N1 C11 1.436(5) . ?
C11 C16 1.398(6) . ?
C11 C12 1.413(5) . ?
C12 C13 1.390(6) . ?
C12 C17 1.527(6) . ?
C13 C14 1.368(7) . ?
C14 C15 1.370(7) . ?
C15 C16 1.403(6) . ?
C16 C20 1.515(6) . ?
C17 C19 1.540(7) . ?
C17 C18 1.544(7) . ?
C20 C22 1.523(8) . ?
C20 C21 1.528(8) . ?
C2 C201 1.477(5) . ?
C2 C3 1.492(5) . ?
C201 C202 1.385(5) . ?
C201 C206 1.401(5) . ?
C202 C203 1.395(6) . ?
C203 C204 1.373(8) . ?
C204 C205 1.362(8) . ?
C205 C206 1.390(7) . ?
C3 N4 1.337(4) . ?
C3 C5 1.388(5) . ?
N4 C8 1.335(4) . ?
C5 C6 1.380(5) . ?
C6 C7 1.389(5) . ?
C7 C8 1.386(5) . ?
C8 C9 1.489(5) . ?
C9 N10 1.288(4) . ?
C9 C901 1.494(5) . ?
C901 C906 1.390(5) . ?
C901 C902 1.396(6) . ?
C902 C903 1.395(6) . ?
C903 C904 1.372(7) . ?
C904 C905 1.377(7) . ?
C905 C906 1.392(6) . ?
N10 C111 1.432(4) . ?
C111 C112 1.402(5) . ?
C111 C116 1.414(5) . ?
C112 C113 1.398(5) . ?
C112 C117 1.499(5) . ?
C113 C114 1.375(6) . ?
C114 C115 1.378(6) . ?
C115 C116 1.385(5) . ?
C116 C120 1.531(6) . ?
C117 C119 1.529(7) . ?
C117 C118 1.533(6) . ?
C120 C122 1.519(6) . ?
C120 C121 1.523(7) . ?
O101 C102 1.189(9) . ?
C102 C104 1.313(16) . ?
C102 C103 1.579(17) . ?
