#------------------------------------------------------------------------------
#$Date: 2019-10-02 16:26:14 +0300 (Wed, 02 Oct 2019) $
#$Revision: 219032 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/02/4100280.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_4100280
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            'C43 H47 N3'
_chemical_formula_weight         605.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.03(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.736(2)
_cell_length_b                   11.967(1)
_cell_length_c                   16.077(2)
_cell_measurement_temperature    223(2)
_cell_volume                     3649.4(7)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.103
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100280
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
N1 N 0.40652(7) 0.51059(11) 0.39762(8) 0.0383(3) Uani 1 1 d . . .
C11 C 0.39754(8) 0.62071(12) 0.36200(9) 0.0375(3) Uani 1 1 d . . .
C12 C 0.35439(9) 0.69584(13) 0.39099(10) 0.0405(3) Uani 1 1 d . . .
C13 C 0.34943(10) 0.80498(14) 0.35957(12) 0.0480(4) Uani 1 1 d . . .
H13 H 0.3203 0.8564 0.3775 0.058 Uiso 1 1 calc R . .
C14 C 0.38650(11) 0.83895(14) 0.30270(12) 0.0530(4) Uani 1 1 d . . .
H14 H 0.3822 0.9128 0.2819 0.064 Uiso 1 1 calc R . .
C15 C 0.42964(10) 0.76496(15) 0.27649(11) 0.0485(4) Uani 1 1 d . . .
H15 H 0.4550 0.7891 0.2381 0.058 Uiso 1 1 calc R . .
C16 C 0.43664(9) 0.65438(14) 0.30577(10) 0.0420(4) Uani 1 1 d . . .
C17 C 0.31479(10) 0.65987(15) 0.45521(11) 0.0477(4) Uani 1 1 d . . .
H17 H 0.2995 0.5817 0.4412 0.057 Uiso 1 1 calc R . .
C18 C 0.36378(14) 0.6601(3) 0.54653(14) 0.0791(7) Uani 1 1 d . . .
H18A H 0.4033 0.6107 0.5494 0.119 Uiso 1 1 calc R . .
H18B H 0.3383 0.6344 0.5866 0.119 Uiso 1 1 calc R . .
H18C H 0.3810 0.7353 0.5619 0.119 Uiso 1 1 calc R . .
C19 C 0.24868(12) 0.7286(2) 0.45060(16) 0.0691(6) Uani 1 1 d . . .
H19A H 0.2225 0.6944 0.4869 0.104 Uiso 1 1 calc R . .
H19B H 0.2194 0.7311 0.3913 0.104 Uiso 1 1 calc R . .
H19C H 0.2621 0.8040 0.4707 0.104 Uiso 1 1 calc R . .
C20 C 0.48723(10) 0.57614(15) 0.27800(11) 0.0484(4) Uani 1 1 d . . .
H20 H 0.4796 0.4999 0.2975 0.058 Uiso 1 1 calc R . .
C21 C 0.47386(15) 0.5727(2) 0.18031(14) 0.0787(7) Uani 1 1 d . . .
H21A H 0.4238 0.5629 0.1531 0.118 Uiso 1 1 calc R . .
H21B H 0.4997 0.5108 0.1648 0.118 Uiso 1 1 calc R . .
H21C H 0.4895 0.6422 0.1607 0.118 Uiso 1 1 calc R . .
C22 C 0.56332(12) 0.6087(3) 0.3222(2) 0.0891(9) Uani 1 1 d . . .
H22A H 0.5949 0.5570 0.3052 0.134 Uiso 1 1 calc R . .
H22B H 0.5714 0.6059 0.3845 0.134 Uiso 1 1 calc R . .
H22C H 0.5720 0.6839 0.3051 0.134 Uiso 1 1 calc R . .
C2 C 0.37115(8) 0.42851(12) 0.35637(9) 0.0348(3) Uani 1 1 d . . .
C201 C 0.38260(8) 0.31443(13) 0.39376(10) 0.0369(3) Uani 1 1 d . . .
C202 C 0.44297(9) 0.29000(14) 0.45985(11) 0.0446(4) Uani 1 1 d . . .
H202 H 0.4771 0.3458 0.4802 0.054 Uiso 1 1 calc R . .
C203 C 0.45317(12) 0.18427(16) 0.49573(12) 0.0567(5) Uani 1 1 d . . .
H203 H 0.4941 0.1686 0.5404 0.068 Uiso 1 1 calc R . .
C204 C 0.40368(12) 0.10165(16) 0.46635(13) 0.0593(5) Uani 1 1 d . . .
H204 H 0.4111 0.0296 0.4904 0.071 Uiso 1 1 calc R . .
C205 C 0.34312(12) 0.12515(15) 0.40156(14) 0.0584(5) Uani 1 1 d . . .
H205 H 0.3088 0.0694 0.3822 0.070 Uiso 1 1 calc R . .
C206 C 0.33274(10) 0.23065(14) 0.36494(12) 0.0500(4) Uani 1 1 d . . .
H206 H 0.2917 0.2458 0.3203 0.060 Uiso 1 1 calc R . .
C3 C 0.31612(8) 0.44112(12) 0.27086(10) 0.0353(3) Uani 1 1 d . . .
N4 N 0.25851(6) 0.49779(10) 0.27417(8) 0.0342(3) Uani 1 1 d . . .
C5 C 0.32489(9) 0.39645(16) 0.19501(11) 0.0501(4) Uani 1 1 d . . .
H5 H 0.3659 0.3563 0.1953 0.060 Uiso 1 1 calc R . .
C6 C 0.27231(10) 0.41200(19) 0.11909(12) 0.0599(5) Uani 1 1 d . . .
H6 H 0.2771 0.3834 0.0666 0.072 Uiso 1 1 calc R . .
C7 C 0.21229(10) 0.47055(17) 0.12147(11) 0.0524(4) Uani 1 1 d . . .
H7 H 0.1757 0.4826 0.0706 0.063 Uiso 1 1 calc R . .
C8 C 0.20728(8) 0.51079(13) 0.20014(9) 0.0363(3) Uani 1 1 d . . .
C9 C 0.14361(8) 0.57264(13) 0.20950(9) 0.0367(3) Uani 1 1 d . . .
C901 C 0.14212(8) 0.69582(13) 0.19598(9) 0.0373(3) Uani 1 1 d . . .
C902 C 0.08370(10) 0.75808(15) 0.20055(12) 0.0479(4) Uani 1 1 d . . .
H902 H 0.0445 0.7221 0.2109 0.057 Uiso 1 1 calc R . .
C903 C 0.08319(11) 0.87310(16) 0.18987(14) 0.0580(5) Uani 1 1 d . . .
H903 H 0.0435 0.9147 0.1927 0.070 Uiso 1 1 calc R . .
C904 C 0.14051(12) 0.92649(16) 0.17514(13) 0.0586(5) Uani 1 1 d . . .
H904 H 0.1397 1.0044 0.1673 0.070 Uiso 1 1 calc R . .
C905 C 0.19887(12) 0.86609(16) 0.17184(14) 0.0580(5) Uani 1 1 d . . .
H905 H 0.2383 0.9030 0.1629 0.070 Uiso 1 1 calc R . .
C906 C 0.19990(10) 0.75080(15) 0.18159(12) 0.0497(4) Uani 1 1 d . . .
H906 H 0.2398 0.7098 0.1785 0.060 Uiso 1 1 calc R . .
N10 N 0.09302(7) 0.52426(11) 0.23069(9) 0.0412(3) Uani 1 1 d . . .
C111 C 0.09654(8) 0.40691(14) 0.24740(10) 0.0403(3) Uani 1 1 d . . .
C112 C 0.12759(9) 0.36934(14) 0.33252(11) 0.0429(4) Uani 1 1 d . . .
C113 C 0.12876(10) 0.25485(15) 0.34751(12) 0.0506(4) Uani 1 1 d . . .
H113 H 0.1500 0.2278 0.4035 0.061 Uiso 1 1 calc R . .
C114 C 0.09949(11) 0.17981(16) 0.28201(14) 0.0565(5) Uani 1 1 d . . .
H114 H 0.1014 0.1027 0.2935 0.068 Uiso 1 1 calc R . .
C115 C 0.06746(10) 0.21865(16) 0.19979(13) 0.0540(4) Uani 1 1 d . . .
H115 H 0.0469 0.1674 0.1557 0.065 Uiso 1 1 calc R . .
C116 C 0.06491(9) 0.33239(15) 0.18073(11) 0.0456(4) Uani 1 1 d . . .
C117 C 0.15602(9) 0.45296(15) 0.40535(11) 0.0471(4) Uani 1 1 d . . .
H117 H 0.1810 0.5120 0.3823 0.057 Uiso 1 1 calc R . .
C118 C 0.20873(12) 0.40288(19) 0.48432(13) 0.0625(5) Uani 1 1 d . . .
H11A H 0.1849 0.3495 0.5118 0.094 Uiso 1 1 calc R . .
H11B H 0.2289 0.4619 0.5250 0.094 Uiso 1 1 calc R . .
H11C H 0.2460 0.3654 0.4664 0.094 Uiso 1 1 calc R . .
C119 C 0.09504(11) 0.50900(19) 0.43103(13) 0.0611(5) Uani 1 1 d . . .
H11D H 0.0645 0.5464 0.3811 0.092 Uiso 1 1 calc R . .
H11E H 0.1137 0.5633 0.4764 0.092 Uiso 1 1 calc R . .
H11F H 0.0683 0.4528 0.4519 0.092 Uiso 1 1 calc R . .
C120 C 0.02574(10) 0.37398(17) 0.09076(12) 0.0542(5) Uani 1 1 d . . .
H120 H 0.0420 0.4509 0.0844 0.065 Uiso 1 1 calc R . .
C121 C -0.05283(13) 0.3788(3) 0.08161(19) 0.0962(10) Uani 1 1 d . . .
H12A H -0.0778 0.3987 0.0226 0.144 Uiso 1 1 calc R . .
H12B H -0.0620 0.4344 0.1210 0.144 Uiso 1 1 calc R . .
H12C H -0.0689 0.3063 0.0954 0.144 Uiso 1 1 calc R . .
C122 C 0.03952(18) 0.3036(3) 0.01895(16) 0.0991(10) Uani 1 1 d . . .
H12D H 0.0209 0.2290 0.0212 0.149 Uiso 1 1 calc R . .
H12E H 0.0899 0.2994 0.0261 0.149 Uiso 1 1 calc R . .
H12F H 0.0166 0.3374 -0.0365 0.149 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
N1 C2 1.2792(19) . ?
N1 C11 1.4283(18) . ?
C11 C16 1.400(2) . ?
C11 C12 1.404(2) . ?
C12 C13 1.394(2) . ?
C12 C17 1.519(2) . ?
C13 C14 1.381(3) . ?
C14 C15 1.373(3) . ?
C15 C16 1.398(2) . ?
C16 C20 1.523(2) . ?
C17 C18 1.519(3) . ?
C17 C19 1.527(3) . ?
C20 C21 1.519(3) . ?
C20 C22 1.524(3) . ?
C2 C201 1.484(2) . ?
C2 C3 1.506(2) . ?
C201 C202 1.391(2) . ?
C201 C206 1.392(2) . ?
C202 C203 1.382(2) . ?
C203 C204 1.378(3) . ?
C204 C205 1.380(3) . ?
C205 C206 1.384(2) . ?
C3 N4 1.3376(19) . ?
C3 C5 1.385(2) . ?
N4 C8 1.3411(18) . ?
C5 C6 1.379(2) . ?
C6 C7 1.386(3) . ?
C7 C8 1.382(2) . ?
C8 C9 1.501(2) . ?
C9 N10 1.279(2) . ?
C9 C901 1.489(2) . ?
C901 C906 1.390(2) . ?
C901 C902 1.392(2) . ?
C902 C903 1.387(3) . ?
C903 C904 1.376(3) . ?
C904 C905 1.373(3) . ?
C905 C906 1.388(3) . ?
N10 C111 1.428(2) . ?
C111 C116 1.402(2) . ?
C111 C112 1.410(2) . ?
C112 C113 1.390(2) . ?
C112 C117 1.524(2) . ?
C113 C114 1.383(3) . ?
C114 C115 1.379(3) . ?
C115 C116 1.393(3) . ?
C116 C120 1.523(2) . ?
C117 C118 1.524(3) . ?
C117 C119 1.531(3) . ?
C120 C122 1.513(3) . ?
C120 C121 1.518(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659899
