#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007464.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_2007464
loop_
_publ_author_name
'Inouye, Yoshinobu'
'Kambe, Tohru'
'Tada, Masaru'
_publ_section_title
;
(Benzenethiolato-S)(4-tert-butylpyridine-N)bis(dimethylglyoximato-N,N')-
cobalt(III) and
(4-tert-Butylpyridine-N)bis(dimethylglyoximato-N,N')-
(4-methoxybenzenethiolato-S)cobalt(III)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              945
_journal_page_last               947
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Co (C4 H7 N2 O2)2 (C9 H13 N) (C6 H5 S)]'
_chemical_formula_sum            'C23 H32 Co N5 O4 S'
_chemical_formula_weight         533.53
_chemical_melting_point          204.5(5)
_chemical_name_common            Co(DH)~2~(4-^t^Bu-Py)(PhS)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.630(6)
_cell_length_b                   10.9850(10)
_cell_length_c                   9.779(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2538.0(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.396
_refine_ls_R_factor_obs          .034
_refine_ls_wR_factor_obs         .084
_[local]_cod_cif_authors_sg_H-M  'P 21 /a'
_[local]_cod_chemical_formula_sum_orig 'C23 H32 Co1 N5 O4 S1'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '204--205' was changed to '204.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2007464
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co .0305(2) .0274(2) .0265(2) -.00240(13) .00097(12) -.00103(13)
S .0340(3) .0356(4) .0509(4) .0027(3) .0065(3) .0042(3)
N1 .0355(11) .0292(10) .0362(11) -.0019(9) -.0030(9) -.0011(9)
N2 .0379(11) .0406(12) .0283(10) .0008(9) -.0001(8) -.0038(9)
N3 .0331(11) .0298(11) .0428(12) -.0014(9) .0009(9) -.0058(9)
N4 .0397(11) .0354(12) .0290(10) .0036(9) .0012(9) -.0002(9)
N5 .0333(10) .0298(11) .0286(10) -.0007(8) -.0001(8) -.0011(8)
O1 .0485(11) .0380(10) .0449(10) -.0092(8) -.0095(8) -.0057(8)
O2 .0597(13) .0633(14) .0332(10) -.0069(10) -.0024(9) -.0145(9)
O3 .0481(11) .0435(11) .0518(11) -.0086(9) -.0074(9) -.0155(9)
O4 .0604(12) .0545(12) .0300(9) -.0072(10) -.0051(8) -.0064(9)
C1 .0355(13) .0333(13) .0447(15) .0000(11) .0061(11) .0084(12)
C2 .055(2) .052(2) .075(2) -.0148(15) .015(2) .011(2)
C3 .0406(14) .0422(15) .0334(13) .0075(12) .0055(11) .0081(11)
C4 .063(2) .076(2) .043(2) .008(2) .0193(14) .013(2)
C5 .0400(14) .0331(14) .056(2) -.0031(11) .0143(12) .0017(13)
C6 .069(2) .049(2) .090(3) -.021(2) .026(2) .003(2)
C7 .0446(15) .0372(15) .0389(14) .0035(12) .0134(11) .0055(12)
C8 .084(2) .067(2) .048(2) .006(2) .022(2) .020(2)
C9 .0416(15) .048(2) .045(2) .0041(12) -.0093(12) -.0131(13)
C10 .051(2) .043(2) .048(2) .0092(13) -.0080(13) -.0173(13)
C11 .0376(13) .0363(14) .0313(12) -.0001(10) .0036(10) .0027(10)
C12 .0400(14) .044(2) .0419(15) .0014(12) -.0107(12) -.0032(12)
C13 .0433(14) .0379(15) .0362(14) .0002(11) -.0045(11) -.0066(12)
C14 .0438(15) .049(2) .0435(15) .0118(13) .0029(12) .0009(13)
C15 .058(2) .062(2) .061(2) .021(2) .0060(15) -.012(2)
C16 .040(2) .091(3) .097(3) .013(2) -.004(2) -.026(2)
C17 .095(3) .081(3) .072(2) .045(2) .022(2) .031(2)
C18 .0331(13) .0334(13) .0415(14) .0055(10) .0040(10) -.0034(11)
C19 .053(2) .042(2) .052(2) .0044(13) -.0036(14) -.0104(14)
C20 .062(2) .042(2) .086(3) -.0056(15) -.002(2) -.016(2)
C21 .062(2) .038(2) .091(3) .003(2) .016(2) .010(2)
C22 .058(2) .057(2) .060(2) .009(2) .001(2) .018(2)
C23 .045(2) .046(2) .047(2) .0007(13) -.0032(12) -.0005(13)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Co .376094(12) .90717(3) .26928(3) .02812(11) Uani d . 1 . Co
S .29685(3) 1.02551(6) .25980(7) .0401(2) Uani d . 1 . S
N1 .32386(8) .7765(2) .2673(2) .0336(4) Uani d . 1 . N
N2 .36498(8) .8927(2) .4597(2) .0356(5) Uani d . 1 . N
N3 .42608(8) 1.0413(2) .2721(2) .0352(5) Uani d . 1 . N
N4 .38286(8) .9294(2) .0787(2) .0347(5) Uani d . 1 . N
N5 .44087(8) .7900(2) .2767(2) .0306(4) Uani d . 1 . N
O1 .30681(7) .7239(2) .1517(2) .0439(4) Uani d . 1 . O
O2 .39000(9) .9668(2) .5540(2) .0521(5) Uani d . 1 . O
H2 .4117(15) 1.021(3) .500(4) .078 Uiso d . 1 . H
O3 .44598(8) 1.0896(2) .3881(2) .0479(5) Uani d . 1 . O
O4 .35530(8) .8598(2) -.0154(2) .0484(5) Uani d . 1 . O
H4 .3322(14) .804(3) .041(3) .073 Uiso d . 1 . H
C1 .30433(10) .7429(2) .3849(3) .0378(6) Uani d . 1 . C
C2 .26111(13) .6454(3) .3995(3) .0606(8) Uani d . 1 . C
H2A .2440(7) .6283(15) .3118(5) .091 Uiso calc R 1 . H
H2B .2326(5) .6720(8) .4614(18) .091 Uiso calc R 1 . H
H2C .2789(2) .5731(7) .435(2) .091 Uiso calc R 1 . H
C3 .32856(11) .8128(2) .4986(2) .0387(6) Uani d . 1 . C
C4 .31176(13) .7986(3) .6444(3) .0605(8) Uani d . 1 . C
H4A .3417(4) .8277(19) .7035(3) .091 Uiso calc R 1 . H
H4B .3048(9) .7142(4) .6632(7) .091 Uiso calc R 1 . H
H4C .2780(6) .8448(17) .6601(7) .091 Uiso calc R 1 . H
C5 .43943(11) 1.0856(2) .1539(3) .0427(6) Uani d . 1 . C
C6 .47701(14) 1.1942(3) .1395(4) .0693(10) Uani d . 1 . C
H6A .4991(8) 1.2049(13) .2221(10) .104 Uiso calc R 1 . H
H6B .45427(15) 1.2653(5) .123(3) .104 Uiso calc R 1 . H
H6C .5018(7) 1.1820(10) .0641(16) .104 Uiso calc R 1 . H
C7 .41288(11) 1.0209(2) .0394(3) .0401(6) Uani d . 1 . C
C8 .4176(2) 1.0584(3) -.1068(3) .0662(9) Uani d . 1 . C
H8A .4020(9) .9959(10) -.1648(3) .099 Uiso calc R 1 . H
H8B .4567(2) 1.071(2) -.1279(7) .099 Uiso calc R 1 . H
H8C .3971(8) 1.1329(12) -.1216(6) .099 Uiso calc R 1 . H
C9 .44341(12) .6941(3) .1928(3) .0448(6) Uani d . 1 . C
H9 .4115(12) .682(3) .126(3) .054 Uiso d . 1 . H
C10 .48767(12) .6130(3) .1939(3) .0477(7) Uani d . 1 . C
H10 .4874(12) .549(3) .133(3) .057 Uiso d . 1 . H
C11 .53267(10) .6255(2) .2853(2) .0351(5) Uani d . 1 . C
C12 .52900(11) .7236(3) .3732(3) .0421(6) Uani d . 1 . C
H12 .5549(12) .736(3) .436(3) .051 Uiso d . 1 . H
C13 .48400(11) .8023(2) .3671(3) .0392(6) Uani d . 1 . C
H13 .4813(11) .868(3) .430(3) .047 Uiso d . 1 . H
C14 .58205(11) .5356(3) .2932(3) .0453(6) Uani d . 1 . C
C15 .58727(13) .4637(3) .1601(3) .0602(8) Uani d . 1 . C
H15A .6208(5) .4143(16) .1646(10) .090 Uiso calc R 1 . H
H15B .5896(10) .5191(3) .0846(4) .090 Uiso calc R 1 . H
H15C .5547(5) .4124(15) .1478(12) .090 Uiso calc R 1 . H
C16 .63762(13) .6040(4) .3197(4) .0762(11) Uani d . 1 . C
H16A .6686(2) .5475(5) .318(3) .114 Uiso calc R 1 . H
H16B .6365(5) .643(2) .4074(12) .114 Uiso calc R 1 . H
H16C .6426(6) .6642(17) .2498(16) .114 Uiso calc R 1 . H
C17 .5707(2) .4483(3) .4110(4) .0824(12) Uani d . 1 . C
H17A .6016(6) .3918(17) .420(2) .124 Uiso calc R 1 . H
H17B .5363(7) .4045(19) .3926(14) .124 Uiso calc R 1 . H
H17C .5672(12) .4937(4) .4943(6) .124 Uiso calc R 1 . H
C18 .31247(10) 1.1737(2) .2033(3) .0360(6) Uani d . 1 . C
C19 .33991(12) 1.2581(3) .2875(3) .0493(7) Uani d . 1 . C
H19 .3535(12) 1.233(3) .376(3) .059 Uiso d . 1 . H
C20 .34535(15) 1.3773(3) .2461(4) .0633(9) Uani d . 1 . C
H20 .3651(14) 1.432(3) .305(4) .076 Uiso d . 1 . H
C21 .32254(15) 1.4155(3) .1248(4) .0634(9) Uani d . 1 . C
H21 .3246(14) 1.498(3) .101(4) .076 Uiso d . 1 . H
C22 .29587(14) 1.3339(3) .0401(4) .0585(8) Uani d . 1 . C
H22 .2797(14) 1.360(3) -.037(4) .070 Uiso d . 1 . H
C23 .29150(12) 1.2135(3) .0779(3) .0458(7) Uani d . 1 . C
H23 .2749(12) 1.161(3) .021(3) .055 Uiso d . 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co N3 . 1.888(2) yes
Co N4 . 1.890(2) yes
Co N2 . 1.892(2) yes
Co N1 . 1.893(2) yes
Co N5 . 2.000(2) yes
Co S . 2.2800(8) yes
S C18 . 1.761(3) yes
N1 C1 . 1.301(3) ?
N1 O1 . 1.326(3) ?
N2 C3 . 1.291(3) ?
N2 O2 . 1.358(3) ?
N3 C5 . 1.299(3) ?
N3 O3 . 1.331(3) ?
N4 C7 . 1.292(3) ?
N4 O4 . 1.354(3) ?
N5 C9 . 1.337(3) ?
N5 C13 . 1.344(3) ?
O2 H2 . .95(4) ?
O4 H4 . 1.00(3) ?
C1 C3 . 1.460(4) ?
C1 C2 . 1.488(4) ?
C2 H2A . .96 ?
C2 H2B . .96 ?
C2 H2C . .96 ?
C3 C4 . 1.495(4) ?
C4 H4A . .96 ?
C4 H4B . .96 ?
C4 H4C . .96 ?
C5 C7 . 1.458(4) ?
C5 C6 . 1.495(4) ?
C6 H6A . .96 ?
C6 H6B . .96 ?
C6 H6C . .96 ?
C7 C8 . 1.494(4) ?
C8 H8A . .96 ?
C8 H8B . .96 ?
C8 H8C . .96 ?
C9 C10 . 1.374(4) ?
C9 H9 . 1.00(3) ?
C10 C11 . 1.383(4) ?
C10 H10 . .92(3) ?
C11 C12 . 1.383(4) ?
C11 C14 . 1.529(3) ?
C12 C13 . 1.371(4) ?
C12 H12 . .87(3) ?
C13 H13 . .95(3) ?
C14 C17 . 1.527(4) ?
C14 C15 . 1.529(4) ?
C14 C16 . 1.530(4) ?
C15 H15A . .96 ?
C15 H15B . .96 ?
C15 H15C . .96 ?
C16 H16A . .96 ?
C16 H16B . .96 ?
C16 H16C . .96 ?
C17 H17A . .96 ?
C17 H17B . .96 ?
C17 H17C . .96 ?
C18 C23 . 1.385(4) ?
C18 C19 . 1.392(4) ?
C19 C20 . 1.377(4) ?
C19 H19 . .95(3) ?
C20 C21 . 1.360(5) ?
C20 H20 . .94(3) ?
C21 C22 . 1.367(5) ?
C21 H21 . .94(4) ?
C22 C23 . 1.378(4) ?
C22 H22 . .88(3) ?
C23 H23 . .89(3) ?