#------------------------------------------------------------------------------
#$Date: 2019-10-02 14:09:14 +0300 (Wed, 02 Oct 2019) $
#$Revision: 219027 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/03/4060388.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_4060388
loop_
_publ_author_name
'Mandal, Debaprasad'
'Gupta, B. D.'
_publ_section_title
;
 Cobaloximes with Dimesitylglyoxime: Synthesis, Characterization,
 and Spectral Correlations with the Related Cobaloximes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1501
_journal_page_last               1510
_journal_paper_doi               10.1021/om049096m
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C47 H56 Cl2 Co1 N5 O4'
_chemical_formula_sum            'C47 H56 Cl2 Co N5 O4'
_chemical_formula_weight         1769.60
_chemical_name_common            'Methyl cobalt(III) Mesitylglyoxime Pyridine'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.000(0)
_cell_angle_beta                 108.006(17)
_cell_angle_gamma                90.000(0)
_cell_formula_units_Z            8
_cell_length_a                   27.939(15)
_cell_length_b                   9.226(5)
_cell_length_c                   37.232(2)
_cell_measurement_temperature    293(2)
_cell_volume                     9127(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.288
_cod_duplicate_entry             4075671
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02

 Marked entry as a duplicate of entry 4075671.

 Antanas Vaitkus,
 2019-10-02
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4060388
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Co1 Co 0.746778(13) 0.16310(4) 0.632344(10) 0.02739(12) Uani 1 1 d . . .
Cl1 Cl 0.66990(5) -0.24131(13) 0.51110(4) 0.0905(4) Uani 1 1 d . . .
Cl2 Cl 0.69059(7) -0.1746(2) 0.44201(4) 0.1336(7) Uani 1 1 d . . .
O1 O 0.73913(7) 0.0842(2) 0.55744(5) 0.0383(5) Uani 1 1 d . . .
O2 O 0.67520(8) 0.3079(2) 0.65938(6) 0.0405(5) Uani 1 1 d . . .
O3 O 0.75748(8) 0.2564(2) 0.70748(6) 0.0413(5) Uani 1 1 d . . .
H1 H 0.7253 0.2826 0.6942 0.062 Uiso 1 1 d . . .
O4 O 0.82006(7) 0.0187(2) 0.60592(6) 0.0412(5) Uani 1 1 d . . .
H2 H 0.7833 0.0391 0.5773 0.062 Uiso 1 1 d . . .
N1 N 0.71538(9) 0.1446(2) 0.58006(6) 0.0305(5) Uani 1 1 d . . .
N2 N 0.68437(9) 0.2520(2) 0.62877(7) 0.0318(5) Uani 1 1 d . . .
N3 N 0.77964(9) 0.1876(2) 0.68473(6) 0.0309(5) Uani 1 1 d . . .
N4 N 0.80962(8) 0.0744(2) 0.63604(6) 0.0310(5) Uani 1 1 d . . .
N5 N 0.71989(8) -0.0396(3) 0.64181(7) 0.0332(5) Uani 1 1 d . . .
C1 C 0.66854(10) 0.1889(3) 0.56603(8) 0.0311(6) Uani 1 1 d . . .
C2 C 0.64930(10) 0.2504(3) 0.59574(8) 0.0309(6) Uani 1 1 d . . .
C3 C 0.64046(11) 0.1787(3) 0.52504(8) 0.0353(6) Uani 1 1 d . . .
C4 C 0.65771(12) 0.2593(3) 0.49934(9) 0.0404(7) Uani 1 1 d . . .
C5 C 0.63402(15) 0.2406(4) 0.46086(10) 0.0551(9) Uani 1 1 d . . .
H5 H 0.6452 0.2941 0.4438 0.066 Uiso 1 1 calc R . .
C6 C 0.59437(16) 0.1451(5) 0.44705(10) 0.0642(11) Uani 1 1 d . . .
C7 C 0.57750(13) 0.0678(5) 0.47259(11) 0.0608(10) Uani 1 1 d . . .
H7 H 0.5506 0.0043 0.4635 0.073 Uiso 1 1 calc R . .
C8 C 0.59957(12) 0.0821(4) 0.51139(10) 0.0450(8) Uani 1 1 d . . .
C9 C 0.70081(13) 0.3652(4) 0.51214(10) 0.0486(8) Uani 1 1 d . . .
H9A H 0.7321 0.3135 0.5183 0.073 Uiso 1 1 calc R . .
H9B H 0.6986 0.4165 0.5340 0.073 Uiso 1 1 calc R . .
H9C H 0.6991 0.4329 0.4922 0.073 Uiso 1 1 calc R . .
C10 C 0.5719(2) 0.1220(7) 0.40452(12) 0.109(2) Uani 1 1 d . . .
H10A H 0.5657 0.2143 0.3920 0.163 Uiso 1 1 calc R . .
H10B H 0.5407 0.0698 0.3994 0.163 Uiso 1 1 calc R . .
H10C H 0.5950 0.0674 0.3954 0.163 Uiso 1 1 calc R . .
C11 C 0.58084(14) -0.0114(4) 0.53736(12) 0.0610(10) Uani 1 1 d . . .
H11A H 0.5566 0.0416 0.5456 0.092 Uiso 1 1 calc R . .
H11B H 0.6086 -0.0382 0.5589 0.092 Uiso 1 1 calc R . .
H11C H 0.5654 -0.0971 0.5242 0.092 Uiso 1 1 calc R . .
C12 C 0.59594(11) 0.2950(3) 0.58986(8) 0.0340(6) Uani 1 1 d . . .
C13 C 0.56774(12) 0.2169(4) 0.60895(9) 0.0411(7) Uani 1 1 d . . .
C14 C 0.51786(12) 0.2560(4) 0.60350(10) 0.0480(8) Uani 1 1 d . . .
H14 H 0.4995 0.2051 0.6164 0.058 Uiso 1 1 calc R . .
C15 C 0.49463(12) 0.3676(4) 0.57968(10) 0.0506(9) Uani 1 1 d . . .
C16 C 0.52281(12) 0.4430(4) 0.56119(10) 0.0472(8) Uani 1 1 d . . .
H16 H 0.5077 0.5182 0.5450 0.057 Uiso 1 1 calc R . .
C17 C 0.57306(11) 0.4100(3) 0.56603(9) 0.0376(7) Uani 1 1 d . . .
C18 C 0.58949(13) 0.0903(4) 0.63469(11) 0.0543(9) Uani 1 1 d . . .
H18A H 0.6097 0.1260 0.6588 0.081 Uiso 1 1 calc R . .
H18B H 0.6100 0.0327 0.6237 0.081 Uiso 1 1 calc R . .
H18C H 0.5626 0.0320 0.6378 0.081 Uiso 1 1 calc R . .
C19 C 0.44044(13) 0.4091(6) 0.57521(14) 0.0832(14) Uani 1 1 d . . .
H19A H 0.4276 0.4688 0.5532 0.125 Uiso 1 1 calc R . .
H19B H 0.4391 0.4617 0.5971 0.125 Uiso 1 1 calc R . .
H19C H 0.4204 0.3229 0.5725 0.125 Uiso 1 1 calc R . .
C20 C 0.60144(13) 0.5022(4) 0.54614(10) 0.0503(8) Uani 1 1 d . . .
H20A H 0.5926 0.4739 0.5201 0.075 Uiso 1 1 calc R . .
H20B H 0.6370 0.4893 0.5579 0.075 Uiso 1 1 calc R . .
H20C H 0.5929 0.6022 0.5478 0.075 Uiso 1 1 calc R . .
C21 C 0.82448(10) 0.1324(3) 0.69891(8) 0.0298(6) Uani 1 1 d . . .
C22 C 0.84208(10) 0.0591(3) 0.66987(8) 0.0303(6) Uani 1 1 d . . .
C23 C 0.85446(10) 0.1441(3) 0.73961(8) 0.0333(6) Uani 1 1 d . . .
C24 C 0.86188(10) 0.0219(3) 0.76346(8) 0.0333(6) Uani 1 1 d . . .
C25 C 0.89054(11) 0.0366(4) 0.80096(8) 0.0393(7) Uani 1 1 d . . .
H25 H 0.8949 -0.0437 0.8168 0.047 Uiso 1 1 calc R . .
C26 C 0.91291(12) 0.1665(4) 0.81573(9) 0.0436(8) Uani 1 1 d . . .
C27 C 0.90433(12) 0.2861(4) 0.79213(9) 0.0435(7) Uani 1 1 d . . .
H27 H 0.9189 0.3742 0.8018 0.052 Uiso 1 1 calc R . .
C28 C 0.87483(11) 0.2791(3) 0.75459(9) 0.0371(7) Uani 1 1 d . . .
C29 C 0.83758(13) -0.1225(4) 0.74973(10) 0.0493(8) Uani 1 1 d . . .
H29A H 0.8582 -0.1755 0.7379 0.074 Uiso 1 1 calc R . .
H29B H 0.8050 -0.1068 0.7318 0.074 Uiso 1 1 calc R . .
H29C H 0.8341 -0.1769 0.7708 0.074 Uiso 1 1 calc R . .
C30 C 0.94395(16) 0.1767(5) 0.85667(11) 0.0678(11) Uani 1 1 d . . .
H30A H 0.9547 0.2751 0.8626 0.102 Uiso 1 1 calc R . .
H30B H 0.9729 0.1151 0.8613 0.102 Uiso 1 1 calc R . .
H30C H 0.9241 0.1465 0.8722 0.102 Uiso 1 1 calc R . .
C31 C 0.86426(14) 0.4172(4) 0.73150(10) 0.0538(9) Uani 1 1 d . . .
H31A H 0.8329 0.4576 0.7321 0.081 Uiso 1 1 calc R . .
H31B H 0.8624 0.3959 0.7059 0.081 Uiso 1 1 calc R . .
H31C H 0.8908 0.4856 0.7419 0.081 Uiso 1 1 calc R . .
C32 C 0.88935(10) -0.0285(3) 0.67788(8) 0.0346(6) Uani 1 1 d . . .
C33 C 0.88588(11) -0.1795(4) 0.67274(8) 0.0394(7) Uani 1 1 d . . .
C34 C 0.93017(13) -0.2603(4) 0.68197(10) 0.0501(9) Uani 1 1 d . . .
H34 H 0.9280 -0.3601 0.6784 0.060 Uiso 1 1 calc R . .
C35 C 0.97734(13) -0.1974(5) 0.69630(10) 0.0539(9) Uani 1 1 d . . .
C36 C 0.97987(12) -0.0485(5) 0.70016(10) 0.0537(9) Uani 1 1 d . . .
H36 H 1.0113 -0.0050 0.7093 0.064 Uiso 1 1 calc R . .
C37 C 0.93705(11) 0.0396(4) 0.69094(9) 0.0429(8) Uani 1 1 d . . .
C38 C 0.83610(12) -0.2571(4) 0.65746(10) 0.0496(8) Uani 1 1 d . . .
H38A H 0.8213 -0.2337 0.6312 0.074 Uiso 1 1 calc R . .
H38B H 0.8139 -0.2271 0.6713 0.074 Uiso 1 1 calc R . .
H38C H 0.8414 -0.3598 0.6602 0.074 Uiso 1 1 calc R . .
C39 C 1.02468(15) -0.2898(6) 0.70791(13) 0.0825(15) Uani 1 1 d . . .
H39A H 1.0466 -0.2609 0.6938 0.124 Uiso 1 1 calc R . .
H39B H 1.0157 -0.3899 0.7029 0.124 Uiso 1 1 calc R . .
H39C H 1.0417 -0.2770 0.7344 0.124 Uiso 1 1 calc R . .
C40 C 0.94309(13) 0.2013(4) 0.69462(11) 0.0570(10) Uani 1 1 d . . .
H40A H 0.9462 0.2296 0.7201 0.086 Uiso 1 1 calc R . .
H40B H 0.9142 0.2476 0.6775 0.086 Uiso 1 1 calc R . .
H40C H 0.9728 0.2300 0.6886 0.086 Uiso 1 1 calc R . .
C41 C 0.71244(12) -0.1447(3) 0.61573(10) 0.0435(7) Uani 1 1 d . . .
H41 H 0.7151 -0.1217 0.5921 0.052 Uiso 1 1 calc R . .
C42 C 0.70103(14) -0.2856(4) 0.62257(12) 0.0563(9) Uani 1 1 d . . .
H42 H 0.6959 -0.3553 0.6037 0.068 Uiso 1 1 calc R . .
C43 C 0.69731(14) -0.3217(4) 0.65707(14) 0.0624(11) Uani 1 1 d . . .
H43 H 0.6902 -0.4166 0.6622 0.075 Uiso 1 1 calc R . .
C44 C 0.70412(13) -0.2164(4) 0.68403(11) 0.0527(9) Uani 1 1 d . . .
H44 H 0.7015 -0.2382 0.7077 0.063 Uiso 1 1 calc R . .
C45 C 0.71498(11) -0.0762(3) 0.67539(9) 0.0407(7) Uani 1 1 d . . .
H45 H 0.7190 -0.0045 0.6937 0.049 Uiso 1 1 calc R . .
C46 C 0.77451(12) 0.3550(3) 0.62327(10) 0.0435(7) Uani 1 1 d . . .
H46A H 0.8079 0.3419 0.6217 0.065 Uiso 1 1 calc R . .
H46B H 0.7756 0.4194 0.6437 0.065 Uiso 1 1 calc R . .
H46C H 0.7533 0.3955 0.6001 0.065 Uiso 1 1 calc R . .
C47 C 0.69595(17) -0.1198(5) 0.48684(12) 0.0683(11) Uani 1 1 d . . .
H47A H 0.6795 -0.0266 0.4857 0.082 Uiso 1 1 calc R . .
H47B H 0.7313 -0.1068 0.5007 0.082 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
Co1 N1 1.880(2) . yes
Co1 N2 1.894(2) . yes
Co1 N3 1.895(2) . yes
Co1 N4 1.903(2) . yes
Co1 C46 2.002(3) . yes
Co1 N5 2.086(3) . yes
Cl1 C47 1.734(5) . ?
Cl2 C47 1.706(4) . ?
O1 N1 1.344(3) . ?
O2 N2 1.345(3) . ?
O3 N3 1.352(3) . ?
O4 N4 1.345(3) . ?
N1 C1 1.315(4) . ?
N2 C2 1.314(4) . ?
N3 C21 1.303(4) . ?
N4 C22 1.313(3) . ?
N5 C41 1.342(4) . ?
N5 C45 1.342(4) . ?
C1 C2 1.484(4) . ?
C1 C3 1.488(4) . ?
C2 C12 1.496(4) . ?
C3 C4 1.409(4) . ?
C3 C8 1.414(4) . ?
C4 C5 1.391(5) . ?
C4 C9 1.509(5) . ?
C5 C6 1.384(6) . ?
C6 C7 1.382(6) . ?
C6 C10 1.528(5) . ?
C7 C8 1.391(5) . ?
C8 C11 1.505(5) . ?
C12 C17 1.404(4) . ?
C12 C13 1.411(4) . ?
C13 C14 1.392(4) . ?
C13 C18 1.514(5) . ?
C14 C15 1.383(5) . ?
C15 C16 1.383(5) . ?
C15 C19 1.520(5) . ?
C16 C17 1.393(4) . ?
C17 C20 1.505(4) . ?
C21 C22 1.482(4) . ?
C21 C23 1.492(4) . ?
C22 C32 1.498(4) . ?
C23 C24 1.410(4) . ?
C23 C28 1.411(4) . ?
C24 C25 1.385(4) . ?
C24 C29 1.511(4) . ?
C25 C26 1.385(5) . ?
C26 C27 1.384(5) . ?
C26 C30 1.506(5) . ?
C27 C28 1.387(4) . ?
C28 C31 1.514(5) . ?
C32 C33 1.405(4) . ?
C32 C37 1.416(4) . ?
C33 C34 1.394(4) . ?
C33 C38 1.510(5) . ?
C34 C35 1.387(5) . ?
C35 C36 1.381(6) . ?
C35 C39 1.520(5) . ?
C36 C37 1.398(5) . ?
C37 C40 1.503(5) . ?
C41 C42 1.380(5) . ?
C42 C43 1.362(6) . ?
C43 C44 1.368(6) . ?
C44 C45 1.389(5) . ?
