#------------------------------------------------------------------------------
#$Date: 2019-10-02 14:09:14 +0300 (Wed, 02 Oct 2019) $
#$Revision: 219027 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/03/4060390.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_4060390
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         'C46 H53 Br1 Cl2 Co1 N5 O4'
_chemical_formula_sum            'C46 H53 Br Cl2 Co N5 O4'
_chemical_formula_weight         1899.35
_chemical_name_common            'Bromo 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                 108.493(2)
_cell_angle_gamma                90.000(0)
_cell_formula_units_Z            8
_cell_length_a                   27.579(17)
_cell_length_b                   9.116(5)
_cell_length_c                   36.610(2)
_cell_measurement_temperature    100(2)
_cell_volume                     8729(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.445
_cod_duplicate_entry             4075673
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02

 Marked entry as a duplicate of entry 4075673.

 Antanas Vaitkus,
 2019-10-02
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4060390
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 0.24553(2) 0.15486(6) 0.632041(15) 0.00781(15) Uani 1 1 d . . .
Br1 Br 0.27846(2) 0.38127(6) 0.621148(16) 0.02766(16) Uani 1 1 d . . .
Cl1 Cl 0.17106(6) -0.23647(15) 0.51454(4) 0.0337(3) Uani 1 1 d . . .
Cl2 Cl 0.18799(7) -0.1970(2) 0.44106(5) 0.0481(4) Uani 1 1 d . . .
O1 O 0.25659(11) 0.2489(3) 0.70881(9) 0.0139(6) Uani 1 1 d . . .
H1 H 0.2338 0.2754 0.6964 0.021 Uiso 1 1 d . . .
O2 O 0.32011(11) 0.0115(3) 0.60576(8) 0.0124(6) Uani 1 1 d . . .
H2 H 0.2991 0.0375 0.5870 0.019 Uiso 1 1 d . . .
O3 O 0.23881(11) 0.0803(3) 0.55607(8) 0.0125(6) Uani 1 1 d . . .
O4 O 0.17278(11) 0.2952(3) 0.65937(8) 0.0129(6) Uani 1 1 d . . .
N1 N 0.27874(13) 0.1799(4) 0.68595(10) 0.0100(7) Uani 1 1 d . . .
N2 N 0.30980(13) 0.0666(4) 0.63626(10) 0.0097(7) Uani 1 1 d . . .
N3 N 0.21366(13) 0.1367(4) 0.57839(10) 0.0100(7) Uani 1 1 d . . .
N4 N 0.18175(13) 0.2411(4) 0.62827(10) 0.0107(7) Uani 1 1 d . . .
N5 N 0.21993(12) -0.0414(4) 0.64081(10) 0.0087(6) Uani 1 1 d . . .
C1 C 0.32434(15) 0.1257(4) 0.70027(12) 0.0101(8) Uani 1 1 d . . .
C2 C 0.34229(15) 0.0532(4) 0.67060(12) 0.0101(8) Uani 1 1 d . . .
C3 C 0.39044(15) -0.0319(5) 0.67895(12) 0.0112(8) Uani 1 1 d . . .
C4 C 0.43839(15) 0.0375(5) 0.69197(12) 0.0132(8) Uani 1 1 d . . .
C5 C 0.48248(16) -0.0475(6) 0.70083(13) 0.0181(9) Uani 1 1 d . . .
H5 H 0.5149 -0.0009 0.7100 0.022 Uiso 1 1 calc R . .
C6 C 0.48012(17) -0.2004(5) 0.69659(13) 0.0184(9) Uani 1 1 d . . .
C7 C 0.43285(18) -0.2650(5) 0.68279(13) 0.0182(9) Uani 1 1 d . . .
H7 H 0.4310 -0.3684 0.6794 0.022 Uiso 1 1 calc R . .
C8 C 0.38772(16) -0.1855(5) 0.67355(12) 0.0137(8) Uani 1 1 d . . .
C9 C 0.44418(17) 0.2018(5) 0.69637(14) 0.0176(9) Uani 1 1 d . . .
H9A H 0.4137 0.2497 0.6790 0.026 Uiso 1 1 calc R . .
H9B H 0.4744 0.2332 0.6899 0.026 Uiso 1 1 calc R . .
H9C H 0.4481 0.2292 0.7230 0.026 Uiso 1 1 calc R . .
C10 C 0.52849(19) -0.2910(7) 0.70794(16) 0.0289(12) Uani 1 1 d . . .
H10A H 0.5500 -0.2611 0.6925 0.043 Uiso 1 1 calc R . .
H10B H 0.5197 -0.3951 0.7034 0.043 Uiso 1 1 calc R . .
H10C H 0.5471 -0.2756 0.7353 0.043 Uiso 1 1 calc R . .
C11 C 0.33725(17) -0.2641(5) 0.65873(14) 0.0180(9) Uani 1 1 d . . .
H11A H 0.3153 -0.2347 0.6739 0.027 Uiso 1 1 calc R . .
H11B H 0.3430 -0.3702 0.6610 0.027 Uiso 1 1 calc R . .
H11C H 0.3206 -0.2383 0.6316 0.027 Uiso 1 1 calc R . .
C12 C 0.35508(15) 0.1406(5) 0.74132(12) 0.0125(8) Uani 1 1 d . . .
C13 C 0.36296(15) 0.0191(5) 0.76628(13) 0.0128(8) Uani 1 1 d . . .
C14 C 0.39242(16) 0.0354(5) 0.80427(13) 0.0140(8) Uani 1 1 d . . .
H14 H 0.3972 -0.0463 0.8211 0.017 Uiso 1 1 calc R . .
C15 C 0.41535(16) 0.1685(5) 0.81853(13) 0.0159(9) Uani 1 1 d . . .
C16 C 0.40654(16) 0.2882(5) 0.79401(13) 0.0146(8) Uani 1 1 d . . .
H16 H 0.4219 0.3796 0.8035 0.017 Uiso 1 1 calc R . .
C17 C 0.37553(16) 0.2778(5) 0.75550(12) 0.0133(8) Uani 1 1 d . . .
C18 C 0.33884(18) -0.1274(5) 0.75262(14) 0.0175(9) Uani 1 1 d . . .
H18A H 0.3035 -0.1128 0.7360 0.026 Uiso 1 1 calc R . .
H18B H 0.3389 -0.1873 0.7749 0.026 Uiso 1 1 calc R . .
H18C H 0.3583 -0.1776 0.7381 0.026 Uiso 1 1 calc R . .
C19 C 0.4478(2) 0.1808(6) 0.86008(14) 0.0244(10) Uani 1 1 d . . .
H19A H 0.4730 0.1011 0.8664 0.037 Uiso 1 1 calc R . .
H19B H 0.4260 0.1740 0.8766 0.037 Uiso 1 1 calc R . .
H19C H 0.4656 0.2754 0.8643 0.037 Uiso 1 1 calc R . .
C20 C 0.36409(18) 0.4157(5) 0.73125(13) 0.0185(9) Uani 1 1 d . . .
H20A H 0.3567 0.3898 0.7040 0.028 Uiso 1 1 calc R . .
H20B H 0.3938 0.4812 0.7392 0.028 Uiso 1 1 calc R . .
H20C H 0.3344 0.4655 0.7348 0.028 Uiso 1 1 calc R . .
C21 C 0.16647(15) 0.1827(4) 0.56428(12) 0.0106(8) Uani 1 1 d . . .
C22 C 0.14684(16) 0.2411(4) 0.59438(12) 0.0113(8) Uani 1 1 d . . .
C23 C 0.13918(16) 0.1742(5) 0.52228(12) 0.0126(8) Uani 1 1 d . . .
C24 C 0.09859(16) 0.0754(5) 0.50742(13) 0.0162(9) Uani 1 1 d . . .
C25 C 0.07809(18) 0.0594(6) 0.46756(13) 0.0220(10) Uani 1 1 d . . .
H25 H 0.0504 -0.0064 0.4574 0.026 Uiso 1 1 calc R . .
C26 C 0.09684(19) 0.1364(6) 0.44233(14) 0.0241(10) Uani 1 1 d . . .
C27 C 0.13676(18) 0.2356(5) 0.45779(14) 0.0202(10) Uani 1 1 d . . .
H27 H 0.1497 0.2903 0.4408 0.024 Uiso 1 1 calc R . .
C28 C 0.15791(16) 0.2564(5) 0.49692(13) 0.0143(8) Uani 1 1 d . . .
C29 C 0.07782(18) -0.0178(6) 0.53316(14) 0.0217(10) Uani 1 1 d . . .
H29A H 0.1063 -0.0580 0.5542 0.033 Uiso 1 1 calc R . .
H29B H 0.0575 -0.0983 0.5181 0.033 Uiso 1 1 calc R . .
H29C H 0.0562 0.0426 0.5439 0.033 Uiso 1 1 calc R . .
C30 C 0.0775(2) 0.1107(8) 0.39953(15) 0.0377(14) Uani 1 1 d . . .
H30A H 0.0701 0.2051 0.3861 0.057 Uiso 1 1 calc R . .
H30B H 0.0462 0.0516 0.3930 0.057 Uiso 1 1 calc R . .
H30C H 0.1036 0.0586 0.3916 0.057 Uiso 1 1 calc R . .
C31 C 0.20036(18) 0.3670(5) 0.51102(15) 0.0195(9) Uani 1 1 d . . .
H31A H 0.2155 0.3586 0.5390 0.029 Uiso 1 1 calc R . .
H31B H 0.1866 0.4661 0.5044 0.029 Uiso 1 1 calc R . .
H31C H 0.2266 0.3483 0.4988 0.029 Uiso 1 1 calc R . .
C32 C 0.09337(16) 0.2894(4) 0.58766(12) 0.0106(8) Uani 1 1 d . . .
C33 C 0.06349(16) 0.2121(5) 0.60663(12) 0.0130(8) Uani 1 1 d . . .
C34 C 0.01348(16) 0.2565(5) 0.60097(13) 0.0149(8) Uani 1 1 d . . .
H34 H -0.0064 0.2049 0.6138 0.018 Uiso 1 1 calc R . .
C35 C -0.00868(17) 0.3742(5) 0.57717(14) 0.0180(9) Uani 1 1 d . . .
C36 C 0.02121(17) 0.4472(5) 0.55863(13) 0.0161(9) Uani 1 1 d . . .
H36 H 0.0065 0.5260 0.5418 0.019 Uiso 1 1 calc R . .
C37 C 0.07169(16) 0.4092(5) 0.56384(12) 0.0126(8) Uani 1 1 d . . .
C38 C 0.08423(17) 0.0827(5) 0.63214(14) 0.0174(9) Uani 1 1 d . . .
H38A H 0.1014 0.0162 0.6192 0.026 Uiso 1 1 calc R . .
H38B H 0.0561 0.0309 0.6375 0.026 Uiso 1 1 calc R . .
H38C H 0.1087 0.1166 0.6564 0.026 Uiso 1 1 calc R . .
C39 C -0.06263(18) 0.4211(7) 0.57218(17) 0.0293(12) Uani 1 1 d . . .
H39A H -0.0661 0.5266 0.5668 0.044 Uiso 1 1 calc R . .
H39B H -0.0708 0.4000 0.5958 0.044 Uiso 1 1 calc R . .
H39C H -0.0862 0.3672 0.5506 0.044 Uiso 1 1 calc R . .
C40 C 0.10209(17) 0.4991(5) 0.54447(14) 0.0186(9) Uani 1 1 d . . .
H40A H 0.1386 0.4814 0.5571 0.028 Uiso 1 1 calc R . .
H40B H 0.0946 0.6034 0.5464 0.028 Uiso 1 1 calc R . .
H40C H 0.0928 0.4712 0.5173 0.028 Uiso 1 1 calc R . .
C41 C 0.21276(15) -0.0766(5) 0.67424(13) 0.0145(8) Uani 1 1 d . . .
H41 H 0.2150 -0.0015 0.6927 0.017 Uiso 1 1 calc R . .
C42 C 0.20212(17) -0.2188(5) 0.68288(14) 0.0183(9) Uani 1 1 d . . .
H42 H 0.1977 -0.2406 0.7070 0.022 Uiso 1 1 calc R . .
C43 C 0.19808(17) -0.3288(5) 0.65584(15) 0.0199(9) Uani 1 1 d . . .
H43 H 0.1912 -0.4272 0.6612 0.024 Uiso 1 1 calc R . .
C44 C 0.20437(17) -0.2917(5) 0.62092(14) 0.0181(9) Uani 1 1 d . . .
H44 H 0.2012 -0.3642 0.6017 0.022 Uiso 1 1 calc R . .
C45 C 0.21531(16) -0.1478(5) 0.61439(13) 0.0139(8) Uani 1 1 d . . .
H45 H 0.2197 -0.1232 0.5904 0.017 Uiso 1 1 calc R . .
C46 C 0.1983(2) -0.1252(6) 0.48756(16) 0.0282(11) Uani 1 1 d . . .
H46A H 0.2355 -0.1167 0.5009 0.034 Uiso 1 1 calc R . .
H46B H 0.1833 -0.0256 0.4855 0.034 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 N3 1.888(4) . yes
Co1 N4 1.891(3) . yes
Co1 N2 1.908(3) . yes
Co1 N1 1.908(4) . yes
Co1 N5 1.986(4) . yes
Co1 Br1 2.3396(12) . yes
Cl1 C46 1.744(6) . ?
Cl2 C46 1.761(6) . ?
O1 N1 1.339(4) . ?
O2 N2 1.335(4) . ?
O3 N3 1.331(4) . ?
O4 N4 1.334(4) . ?
N1 C1 1.297(5) . yes
N2 C2 1.298(5) . yes
N3 C21 1.307(5) . yes
N4 C22 1.307(5) . yes
N5 C41 1.339(5) . ?
N5 C45 1.347(6) . ?
C1 C12 1.479(6) . ?
C1 C2 1.484(6) . yes
C2 C3 1.484(5) . ?
C3 C4 1.406(6) . ?
C3 C8 1.413(6) . ?
C4 C5 1.390(6) . ?
C4 C9 1.509(6) . ?
C5 C6 1.402(7) . ?
C6 C7 1.373(7) . ?
C6 C10 1.511(6) . ?
C7 C8 1.386(6) . ?
C8 C11 1.505(6) . ?
C12 C17 1.402(6) . ?
C12 C13 1.408(6) . ?
C13 C14 1.378(6) . ?
C13 C18 1.505(6) . ?
C14 C15 1.391(6) . ?
C15 C16 1.385(6) . ?
C15 C19 1.505(6) . ?
C16 C17 1.401(6) . ?
C17 C20 1.513(6) . ?
C21 C22 1.473(6) . yes
C21 C23 1.484(6) . ?
C22 C32 1.483(6) . ?
C23 C24 1.405(6) . ?
C23 C28 1.412(6) . ?
C24 C25 1.395(6) . ?
C24 C29 1.510(6) . ?
C25 C26 1.384(7) . ?
C26 C27 1.398(7) . ?
C26 C30 1.505(7) . ?
C27 C28 1.378(7) . ?
C28 C31 1.507(6) . ?
C32 C37 1.407(6) . ?
C32 C33 1.422(6) . ?
C33 C34 1.388(6) . ?
C33 C38 1.501(6) . ?
C34 C35 1.395(6) . ?
C35 C36 1.392(7) . ?
C35 C39 1.502(6) . ?
C36 C37 1.388(6) . ?
C37 C40 1.501(6) . ?
C41 C42 1.388(6) . ?
C42 C43 1.388(7) . ?
C43 C44 1.385(7) . ?
C44 C45 1.384(6) . ?
