#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007465.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_2007465
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  945
_journal_page_last  947
_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)
;
loop_
_publ_author_name
  'Inouye, Yoshinobu'
  'Kambe, Tohru'
  'Tada, Masaru'
_chemical_name_common  Co(DH)~2~(4-^t^Bu-Py)(4-MeO-PhS)
_chemical_formula_sum  'C24 H34 Co1 N5 O5 S1'
_chemical_formula_iupac  '[Co(C4 H7 N2 O2)2 (C9 H13 N)(C7 H7 O S)]'
_chemical_formula_weight  563.55
_chemical_melting_point  .209E-208
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  12.8980(10)
_cell_length_b  18.482(2)
_cell_length_c  11.4120(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2720.4(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.376
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .035
_refine_ls_wR_factor_obs  .099
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  .54768(5)  .45987(3)  .88748(5)  .0319(2) Uani d . 1 . Co
  S  .49741(14)  .34654(7)  .83007(13)  .0664(5) Uani d . 1 . S
  N1  .4168(3)  .4923(2)  .8374(4)  .0449(10) Uani d . 1 . N
  N2  .5778(3)  .4742(2)  .7270(3)  .0398(10) Uani d . 1 . N
  N3  .6758(3)  .4197(2)  .9365(3)  .0365(9) Uani d . 1 . N
  N4  .5147(3)  .4411(2) 1.0458(3)  .0434(10) Uani d . 1 . N
  N5  .5963(3)  .5629(2)  .9228(3)  .0341(9) Uani d . 1 . N
  O1  .3357(3)  .5010(3)  .9111(4)  .0706(12) Uani d . 1 . O
  H1  .365(5)  .486(4)  .978(6)  .085 Uiso d . 1 . H
  O2  .6721(3)  .4631(2)  .6847(3)  .0570(9) Uani d . 1 . O
  O3  .7568(3)  .4113(2)  .8632(3)  .0562(10) Uani d . 1 . O
  H3  .743(4)  .432(3)  .784(5)  .067 Uiso d . 1 . H
  O4  .4215(3)  .4549(2) 1.0905(3)  .0642(10) Uani d . 1 . O
  O5  .5757(3)  .1234(2) 1.1904(4)  .0718(12) Uani d . 1 . O
  C1  .4047(4)  .5038(3)  .7259(5)  .0504(13) Uani d . 1 . C
  C2  .3030(5)  .5261(4)  .6754(7)  .087(2) Uani d . 1 . C
  H2A  .2481(6)  .501(2)  .715(3)  .131 Uiso calc R 1 . H
  H2B  .3016(16)  .515(3)  .5933(12)  .131 Uiso calc R 1 . H
  H2C  .2938(19)  .5772(6)  .686(4)  .131 Uiso calc R 1 . H
  C3  .5005(4)  .4934(3)  .6604(4)  .0449(12) Uani d . 1 . C
  C4  .5112(6)  .5036(3)  .5316(5)  .070(2) Uani d . 1 . C
  H4A  .564(2)  .4717(18)  .5022(8)  .105 Uiso calc R 1 . H
  H4B  .530(3)  .5528(7)  .5154(5)  .105 Uiso calc R 1 . H
  H4C  .4464(11)  .493(2)  .4940(6)  .105 Uiso calc R 1 . H
  C5  .6816(4)  .3988(2) 1.0443(5)  .0422(12) Uani d . 1 . C
  C6  .7748(5)  .3641(3) 1.0974(6)  .064(2) Uani d . 1 . C
  H6A  .8221(15)  .350(2)  1.0364(6)  .096 Uiso calc R 1 . H
  H6B  .7541(6)  .3220(13) 1.141(3)  .096 Uiso calc R 1 . H
  H6C  .8083(19)  .3977(8) 1.149(3)  .096 Uiso calc R 1 . H
  C7  .5881(4)  .4128(3) 1.1093(5)  .0477(12) Uani d . 1 . C
  C8  .5752(6)  .3949(4) 1.2364(5)  .076(2) Uani d . 1 . C
  H8A  .5107(19)  .414(2)  1.2642(12)  .114 Uiso calc R 1 . H
  H8B  .631(2)  .416(2)  1.2803(7)  .114 Uiso calc R 1 . H
  H8C  .575(4)  .3433(4) 1.2463(7)  .114 Uiso calc R 1 . H
  C9  .5566(4)  .6216(3)  .8717(5)  .0492(13) Uani d . 1 . C
  H9  .498(4)  .612(3)  .819(5)  .059 Uiso d . 1 . H
  C10  .5914(4)  .6913(2)  .8894(5)  .0485(12) Uani d . 1 . C
  H10  .541(4)  .729(3)  .840(4)  .058 Uiso d . 1 . H
  C11  .6716(4)  .7037(2)  .9674(4)  .0406(11) Uani d . 1 . C
  C12  .7135(4)  .6436(3) 1.0193(5)  .0551(15) Uani d . 1 . C
  H12  .763(4)  .644(3)  1.078(5)  .066 Uiso d . 1 . H
  C13  .6745(4)  .5755(3)  .9953(5)  .0514(14) Uani d . 1 . C
  H13  .703(4)  .533(3)  1.029(5)  .062 Uiso d . 1 . H
  C14  .7131(5)  .7795(3)  .9923(5)  .0542(14) Uani d . 1 . C
  C15  .6244(7)  .8299(4) 1.0152(11)  .158(5) Uani d . 1 . C
  H15A  .595(5)  .820(4)  1.091(4)  .238 Uiso calc R 1 . H
  H15B  .572(4)  .824(4)  .956(5)  .238 Uiso calc R 1 . H
  H15C  .6488(18)  .8790(5) 1.014(9)  .238 Uiso calc R 1 . H
  C16  .7864(10)  .7819(4) 1.0912(13)  .225(9) Uani d . 1 . C
  H16A  .845(6)  .752(7)  1.074(6)  .337 Uiso calc R 1 . H
  H16B  .753(4)  .764(8)  1.161(3)  .337 Uiso calc R 1 . H
  H16C  .809(10)  .8308(14) 1.104(9)  .337 Uiso calc R 1 . H
  C17  .7609(10)  .8092(5)  .8824(11)  .180(6) Uani d . 1 . C
  H17A  .711(3)  .807(6)  .820(3)  .271 Uiso calc R 1 . H
  H17B  .821(5)  .781(4)  .862(6)  .271 Uiso calc R 1 . H
  H17C  .781(8)  .859(2)  .895(3)  .271 Uiso calc R 1 . H
  C18  .5218(4)  .2834(3)  .9427(4)  .0487(13) Uani d . 1 . C
  C19  .6135(5)  .2436(3)  .9436(6)  .062(2) Uani d . 1 . C
  H19  .661(5)  .250(4)  .899(6)  .075 Uiso d . 1 . H
  C20  .6288(5)  .1907(3) 1.0300(7)  .066(2) Uani d . 1 . C
  H20  .686(5)  .165(4)  1.030(6)  .080 Uiso d . 1 . H
  C21  .5549(5)  .1777(3) 1.1138(5)  .0543(12) Uani d . 1 . C
  C22  .4648(5)  .2182(3) 1.1133(6)  .063(2) Uani d . 1 . C
  H22  .418(5)  .212(3)  1.162(6)  .075 Uiso d . 1 . H
  C23  .4500(5)  .2710(3) 1.0303(6)  .063(2) Uani d . 1 . C
  H23  .381(5)  .300(3)  1.029(5)  .076 Uiso d . 1 . H
  C24  .4998(7)  .1077(4) 1.2762(6)  .097(3) Uani d . 1 . C
  H24A  .523(2)  .068(2)  1.324(3)  .145 Uiso calc R 1 . H
  H24B  .4361(15)  .095(3)  1.2383(6)  .145 Uiso calc R 1 . H
  H24C  .489(3)  .1496(11) 1.324(3)  .145 Uiso calc R 1 . H
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  .0329(3)  .0343(3)  .0284(3)  .0001(3)  .0015(3)  -.0028(3)
  S  .1077(12)  .0412(7)  .0502(8)  -.0181(8)  -.0289(9)  .0007(6)
  N1  .033(2)  .052(2)  .049(2)  .000(2)  -.003(2)  -.006(2)
  N2  .055(3)  .033(2)  .032(2)  .006(2)  .005(2)  -.002(2)
  N3  .042(2)  .032(2)  .035(2)  .003(2)  .005(2)  .001(2)
  N4  .049(2)  .048(2)  .033(2)  -.012(2)  .007(2)  -.006(2)
  N5  .032(2)  .034(2)  .036(2)  .004(2)  -.002(2)  -.002(2)
  O1  .035(2)  .105(3)  .072(3)  .010(2)  .005(2)  -.004(3)
  O2  .062(2)  .065(2)  .044(2)  .016(2)  .023(2)  .005(2)
  O3  .049(2)  .069(2)  .050(2)  .021(2)  .014(2)  .006(2)
  O4  .051(2)  .093(3)  .048(2)  -.006(2)  .023(2)  -.009(2)
  O5  .090(3)  .059(2)  .067(3)  -.014(2)  -.003(2)  .016(2)
  C1  .051(3)  .042(3)  .059(3)  -.004(3)  -.023(3)  .000(3)
  C2  .076(4)  .086(5)  .099(5)  .013(4)  -.042(4)  .000(4)
  C3  .063(3)  .035(2)  .037(2)  .004(2)  -.012(3)  .000(2)
  C4  .113(5)  .061(3)  .037(3)  -.008(4)  -.017(3)  .008(3)
  C5  .051(3)  .030(2)  .046(3)  -.006(2)  -.008(3)  .002(2)
  C6  .079(4)  .045(3)  .068(4)  .007(3)  -.025(4)  .008(3)
  C7  .069(3)  .043(3)  .032(2)  -.009(2)  .000(3)  .000(2)
  C8  .104(5)  .087(4)  .036(3)  -.012(4)  .002(3)  .012(3)
  C9  .048(3)  .041(2)  .060(3)  .006(2)  -.025(3)  -.002(2)
  C10  .054(3)  .035(3)  .056(3)  .006(2)  -.019(3)  .003(3)
  C11  .044(3)  .032(2)  .046(3)  -.003(2)  -.004(2)  -.003(2)
  C12  .059(3)  .041(3)  .065(4)  -.001(3)  -.032(3)  .004(3)
  C13  .057(3)  .034(3)  .063(3)  .006(2)  -.023(3)  .001(3)
  C14  .061(3)  .034(3)  .067(4)  -.005(2)  -.009(3)  .001(3)
  C15  .124(7)  .072(5)  .279(15)  -.005(5)  .020(9)  -.095(8)
  C16  .301(16)  .050(4)  .323(17)  -.053(7)  -.249(15)  .021(7)
  C17  .262(15)  .106(7)  .173(11)  -.105(9)  .078(11)  -.009(8)
  C18  .062(4)  .039(3)  .046(3)  -.019(2)  -.008(3)  -.001(2)
  C19  .086(5)  .039(3)  .062(4)  -.001(3)  .019(4)  -.001(3)
  C20  .070(4)  .045(3)  .085(5)  .007(3)  .007(4)  .004(3)
  C21  .068(3)  .043(3)  .052(3)  -.012(3)  -.008(4)  .003(3)
  C22  .057(4)  .064(3)  .067(4)  -.016(3)  .010(4)  .015(3)
  C23  .057(3)  .053(3)  .080(4)  -.007(3)  -.003(4)  .011(3)
  C24  .109(6)  .103(6)  .079(5)  -.038(5)  -.009(5)  .040(4)
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 N1 . 1.880(4) yes
  Co N4 . 1.888(4) yes
  Co N2 . 1.891(4) yes
  Co N3 . 1.896(4) yes
  Co N5 . 2.045(4) yes
  Co S . 2.2885(15) yes
  S C18 . 1.764(5) yes
  N1 C1 . 1.299(7) ?
  N1 O1 . 1.352(5) ?
  N2 C3 . 1.303(6) ?
  N2 O2 . 1.324(5) ?
  N3 C5 . 1.292(6) ?
  N3 O3 . 1.347(5) ?
  N4 C7 . 1.303(7) ?
  N4 O4 . 1.330(5) ?
  N5 C13 . 1.325(6) ?
  N5 C9 . 1.334(6) ?
  O1 H1 .  .90(7) ?
  O3 H3 .  .99(6) ?
  O5 C21 . 1.357(6) ?
  O5 C24 . 1.414(8) ?
  C1 C3 . 1.456(8) ?
  C1 C2 . 1.491(8) ?
  C2 H2A .  .96 ?
  C2 H2B .  .96 ?
  C2 H2C .  .96 ?
  C3 C4 . 1.489(7) ?
  C4 H4A .  .96 ?
  C4 H4B .  .96 ?
  C4 H4C .  .96 ?
  C5 C7 . 1.439(7) ?
  C5 C6 . 1.491(7) ?
  C6 H6A .  .96 ?
  C6 H6B .  .96 ?
  C6 H6C .  .96 ?
  C7 C8 . 1.497(7) ?
  C8 H8A .  .96 ?
  C8 H8B .  .96 ?
  C8 H8C .  .96 ?
  C9 C10 . 1.379(7) ?
  C9 H9 .  .98(5) ?
  C10 C11 . 1.383(7) ?
  C10 H10 . 1.10(5) ?
  C11 C12 . 1.369(7) ?
  C11 C14 . 1.527(7) ?
  C12 C13 . 1.384(7) ?
  C12 H12 .  .92(6) ?
  C13 H13 .  .95(6) ?
  C14 C16 . 1.472(10) ?
  C14 C15 . 1.498(10) ?
  C14 C17 . 1.501(11) ?
  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 . 1.381(8) ?
  C18 C19 . 1.393(8) ?
  C19 C20 . 1.402(9) ?
  C19 H19 .  .80(6) ?
  C20 C21 . 1.371(8) ?
  C20 H20 .  .88(6) ?
  C21 C22 . 1.382(8) ?
  C22 C23 . 1.374(8) ?
  C22 H22 .  .83(6) ?
  C23 H23 . 1.04(6) ?
  C24 H24A .  .96 ?
  C24 H24B .  .96 ?
  C24 H24C .  .96 ?