#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200662.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_2200662
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m483
_journal_page_last  m484
_publ_section_title
;
Tetrakis(4-acetylpyridine)diisothiocyanatocobalt(II)
;
loop_
_publ_author_name
  'Goutam Kumar Patra'
  'Israel Goldberg'
_chemical_formula_moiety  'C30 H28 Co N6 O4 S2'
_chemical_formula_sum  'C30 H28 Co N6 O4 S2'
_chemical_formula_iupac  '[Co (N C S)2 (C7 H7 N O)4]'
_chemical_formula_weight  659.63
_chemical_melting_point  '173-175 \%C'
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P b c a'
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'
  '-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  11.9180(2)
_cell_length_b  15.9700(2)
_cell_length_c  33.1930(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  6317.64(17)
_cell_formula_units_Z  8
_cell_measurement_temperature  110(2)
_exptl_crystal_density_diffrn  1.387
_diffrn_ambient_temperature  110(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Co1  .44893(3)  .061308(19)  .130607(10)  .02267(11) Uani d . 1 . . Co
  N2  .49857(18)  -.05290(12)  .10731(7)  .0289(5) Uani d . 1 . . N
  C3  .5356(2)  -.11995(16)  .10372(7)  .0263(6) Uani d . 1 . . C
  S4  .59144(7)  -.21263(4)  .09935(2)  .0429(2) Uani d . 1 . . S
  N5  .40083(17)  .17406(12)  .15618(6)  .0263(5) Uani d . 1 . . N
  C6  .3562(2)  .22487(15)  .17532(8)  .0242(6) Uani d . 1 . . C
  S7  .29491(6)  .29716(5)  .20202(2)  .0409(2) Uani d . 1 . . S
  N8  .27963(17)  .04679(11)  .10652(6)  .0239(5) Uani d . 1 . . N
  C9  .2154(2)  .11319(15)  .09877(7)  .0278(6) Uani d . 1 . . C
  H9  .2428  .1670  .1060  .033 Uiso calc R 1 . . H
  C10  .1111(2)  .10797(15)  .08075(8)  .0272(6) Uani d . 1 . . C
  H10  .0687  .1572  .0757  .033 Uiso calc R 1 . . H
  C11  .0692(2)  .03039(15)  .07009(8)  .0258(6) Uani d . 1 . . C
  C12  .1343(2)  -.03966(15)  .07908(8)  .0315(6) Uani d . 1 . . C
  H12  .1079  -.0942  .0728  .038 Uiso calc R 1 . . H
  C13  .2376(2)  -.02884(15)  .09729(8)  .0310(6) Uani d . 1 . . C
  H13  .2809  -.0771  .1036  .037 Uiso calc R 1 . . H
  C14  -.0407(2)  .01980(17)  .04860(8)  .0329(6) Uani d . 1 . . C
  C15  -.0980(2)  .09532(17)  .03205(9)  .0419(8) Uani d . 1 . . C
  H15A  -.1655  .0782  .0173  .063 Uiso calc R 1 . . H
  H15B  -.0470  .1248  .0137  .063 Uiso calc R 1 . . H
  H15C  -.1191  .1327  .0542  .063 Uiso calc R 1 . . H
  O16  -.08074(17)  -.04936(12)  .04459(7)  .0525(6) Uani d . 1 . . O
  N17  .62281(17)  .08328(12)  .15254(6)  .0241(5) Uani d . 1 . . N
  C18  .6445(2)  .13397(15)  .18366(8)  .0280(6) Uani d . 1 . . C
  H18  .5829  .1566  .1982  .034 Uiso calc R 1 . . H
  C19  .7526(2)  .15539(15)  .19589(8)  .0286(6) Uani d . 1 . . C
  H19  .7642  .1930  .2177  .034 Uiso calc R 1 . . H
  C20  .8428(2)  .12062(15)  .17556(8)  .0266(6) Uani d . 1 . . C
  C21  .8209(2)  .06782(15)  .14359(8)  .0283(6) Uani d . 1 . . C
  H21  .8811  .0431  .1291  .034 Uiso calc R 1 . . H
  C22  .7112(2)  .05100(15)  .13268(8)  .0272(6) Uani d . 1 . . C
  H22  .6978  .0153  .1103  .033 Uiso calc R 1 . . H
  C23  .9632(2)  .13682(17)  .18784(8)  .0331(7) Uani d . 1 . . C
  C24  .9890(2)  .21469(19)  .21046(10)  .0475(8) Uani d . 1 . . C
  H24A 1.0705  .2205  .2133  .071 Uiso calc R 1 . . H
  H24B  .9545  .2119  .2372  .071 Uiso calc R 1 . . H
  H24C  .9591  .2630  .1958  .071 Uiso calc R 1 . . H
  O25 1.03449(16)  .08539(13)  .17840(6)  .0471(5) Uani d . 1 . . O
  N26  .51032(17)  .12610(12)  .07626(6)  .0253(5) Uani d . 1 . . N
  C27  .5373(2)  .08720(16)  .04180(8)  .0295(6) Uani d . 1 . . C
  H27  .5118  .0314  .0379  .035 Uiso calc R 1 . . H
  C28  .6000(2)  .12373(16)  .01176(8)  .0311(6) Uani d . 1 . . C
  H28  .6154  .0938  -.0123  .037 Uiso calc R 1 . . H
  C29  .6405(2)  .20443(15)  .01680(8)  .0273(6) Uani d . 1 . . C
  C30  .6113(2)  .24601(16)  .05182(8)  .0329(7) Uani d . 1 . . C
  H30  .6363  .3017  .0564  .039 Uiso calc R 1 . . H
  C31  .5456(2)  .20573(15)  .08011(8)  .0295(6) Uani d . 1 . . C
  H31  .5242  .2359  .1035  .035 Uiso calc R 1 . . H
  C32  .7193(2)  .24147(16)  -.01386(9)  .0341(7) Uani d . 1 . . C
  C33  .7771(2)  .32178(17)  -.00378(9)  .0404(7) Uani d . 1 . . C
  H33A  .8252  .3385  -.0263  .061 Uiso calc R 1 . . H
  H33B  .8230  .3141  .0204  .061 Uiso calc R 1 . . H
  H33C  .7209  .3654  .0012  .061 Uiso calc R 1 . . H
  O34  .73596(18)  .20415(11)  -.04543(6)  .0469(6) Uani d . 1 . . O
  N35  .40096(17)  .00254(11)  .18639(6)  .0239(5) Uani d . 1 . . N
  C36  .3011(2)  .01651(15)  .20425(8)  .0251(6) Uani d . 1 . . C
  H36  .2482  .0515  .1911  .030 Uiso calc R 1 . . H
  C37  .2731(2)  -.01791(14)  .24070(7)  .0231(6) Uani d . 1 . . C
  H37  .2008  -.0085  .2518  .028 Uiso calc R 1 . . H
  C38  .3510(2)  -.06675(14)  .26139(7)  .0232(6) Uani d . 1 . . C
  C39  .4547(2)  -.07981(14)  .24344(8)  .0247(6) Uani d . 1 . . C
  H39  .5108  -.1115  .2569  .030 Uiso calc R 1 . . H
  C40  .4753(2)  -.04655(14)  .20614(8)  .0262(6) Uani d . 1 . . C
  H40  .5451  -.0585  .1936  .031 Uiso calc R 1 . . H
  C41  .3187(2)  -.10567(15)  .30053(8)  .0297(6) Uani d . 1 . . C
  C42  .4093(2)  -.13244(18)  .32917(9)  .0410(7) Uani d . 1 . . C
  H42A  .3758  -.1470  .3552  .061 Uiso calc R 1 . . H
  H42B  .4628  -.0865  .3328  .061 Uiso calc R 1 . . H
  H42C  .4484  -.1813  .3182  .061 Uiso calc R 1 . . H
  O43  .21969(16)  -.11513(12)  .30880(6)  .0422(5) Uani d . 1 . . O
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
  Co1  .01944(18)  .01858(18)  .0300(2)  .00088(14)  -.00031(15)  -.00206(15)
  N2  .0232(12)  .0234(12)  .0401(14)  .0011(10)  .0020(11)  -.0046(10)
  C3  .0250(14)  .0275(14)  .0265(15)  -.0053(11)  .0027(11)  -.0044(12)
  S4  .0518(5)  .0240(4)  .0528(5)  .0076(3)  .0060(4)  -.0073(3)
  N5  .0226(12)  .0230(11)  .0333(13)  .0003(9)  .0014(10)  -.0017(10)
  C6  .0194(13)  .0225(13)  .0308(15)  -.0060(11)  -.0024(11)  .0029(12)
  S7  .0284(4)  .0375(4)  .0568(5)  .0007(3)  .0065(4)  -.0201(4)
  N8  .0225(12)  .0198(11)  .0293(12)  -.0004(9)  -.0007(10)  -.0009(9)
  C9  .0294(15)  .0218(13)  .0321(15)  -.0013(11)  -.0051(12)  .0008(12)
  C10  .0267(15)  .0224(13)  .0325(15)  .0056(11)  -.0016(12)  -.0029(12)
  C11  .0230(14)  .0275(14)  .0269(14)  -.0006(11)  .0010(11)  -.0011(12)
  C12  .0286(15)  .0200(13)  .0459(17)  -.0014(11)  -.0063(13)  -.0051(12)
  C13  .0277(15)  .0225(13)  .0429(17)  .0032(11)  -.0060(13)  -.0022(12)
  C14  .0271(15)  .0350(16)  .0364(16)  .0026(13)  -.0002(13)  -.0099(13)
  C15  .0362(17)  .0373(16)  .052(2)  .0065(14)  -.0148(15)  -.0069(15)
  O16  .0371(13)  .0337(12)  .0867(17)  -.0055(9)  -.0227(12)  -.0067(11)
  N17  .0220(12)  .0223(11)  .0280(12)  -.0004(9)  -.0002(10)  -.0002(10)
  C18  .0243(15)  .0279(14)  .0318(16)  .0006(11)  .0002(12)  .0020(12)
  C19  .0261(15)  .0253(14)  .0344(16)  -.0029(11)  -.0047(12)  -.0025(12)
  C20  .0219(14)  .0272(13)  .0306(15)  -.0014(11)  -.0014(12)  .0086(12)
  C21  .0216(14)  .0310(14)  .0324(15)  .0031(11)  .0036(11)  .0022(13)
  C22  .0254(14)  .0275(14)  .0286(15)  .0002(11)  .0014(12)  .0014(12)
  C23  .0242(15)  .0388(16)  .0362(16)  -.0022(13)  -.0026(12)  .0055(14)
  C24  .0280(17)  .058(2)  .057(2)  -.0090(15)  -.0049(15)  -.0119(17)
  O25  .0237(11)  .0491(12)  .0683(15)  .0035(10)  -.0051(10)  -.0026(11)
  N26  .0231(12)  .0223(11)  .0306(13)  .0013(9)  -.0036(10)  -.0002(10)
  C27  .0281(15)  .0273(13)  .0331(16)  -.0006(11)  -.0049(13)  -.0052(13)
  C28  .0316(16)  .0318(15)  .0298(16)  .0049(12)  .0025(12)  -.0055(13)
  C29  .0270(15)  .0257(13)  .0292(15)  .0068(11)  -.0010(12)  .0018(12)
  C30  .0390(17)  .0220(13)  .0377(17)  -.0028(12)  .0043(13)  .0019(13)
  C31  .0372(16)  .0232(14)  .0281(15)  .0024(12)  .0035(13)  -.0001(12)
  C32  .0316(16)  .0331(15)  .0376(17)  .0093(13)  .0048(13)  .0085(14)
  C33  .0343(17)  .0467(18)  .0404(18)  -.0040(14)  .0068(14)  .0092(14)
  O34  .0661(16)  .0357(11)  .0389(12)  .0103(10)  .0177(11)  .0005(10)
  N35  .0196(11)  .0203(11)  .0317(12)  -.0007(9)  -.0037(9)  -.0009(9)
  C36  .0166(13)  .0222(13)  .0364(16)  -.0004(10)  -.0020(12)  -.0020(12)
  C37  .0172(13)  .0200(13)  .0322(15)  .0020(10)  .0008(11)  -.0036(12)
  C38  .0216(14)  .0194(12)  .0286(14)  -.0006(10)  -.0001(11)  -.0048(11)
  C39  .0171(13)  .0229(13)  .0340(15)  .0000(10)  -.0032(11)  .0015(11)
  C40  .0201(13)  .0229(13)  .0357(16)  .0013(10)  .0006(12)  -.0008(12)
  C41  .0290(16)  .0253(14)  .0348(16)  .0055(12)  .0027(13)  -.0022(12)
  C42  .0371(17)  .0470(17)  .0388(18)  .0139(14)  .0059(14)  .0097(15)
  O43  .0306(12)  .0510(13)  .0451(12)  .0086(9)  .0115(9)  .0136(10)
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
  Co1 N2 . 2.067(2) ?
  Co1 N5 . 2.072(2) ?
  Co1 N35 . 2.153(2) ?
  Co1 N8 . 2.183(2) ?
  Co1 N26 . 2.205(2) ?
  Co1 N17 . 2.224(2) ?
  N2 C3 . 1.164(3) ?
  C3 S4 . 1.629(3) ?
  N5 C6 . 1.160(3) ?
  C6 S7 . 1.628(3) ?
  N8 C9 . 1.333(3) ?
  N8 C13 . 1.343(3) ?
  C9 C10 . 1.382(3) ?
  C9 H9 .  .9500 ?
  C10 C11 . 1.382(3) ?
  C10 H10 .  .9500 ?
  C11 C12 . 1.394(3) ?
  C11 C14 . 1.501(4) ?
  C12 C13 . 1.383(3) ?
  C12 H12 .  .9500 ?
  C13 H13 .  .9500 ?
  C14 O16 . 1.211(3) ?
  C14 C15 . 1.491(4) ?
  C15 H15A .  .9800 ?
  C15 H15B .  .9800 ?
  C15 H15C .  .9800 ?
  N17 C18 . 1.338(3) ?
  N17 C22 . 1.345(3) ?
  C18 C19 . 1.394(3) ?
  C18 H18 .  .9500 ?
  C19 C20 . 1.385(3) ?
  C19 H19 .  .9500 ?
  C20 C21 . 1.380(4) ?
  C20 C23 . 1.514(4) ?
  C21 C22 . 1.382(3) ?
  C21 H21 .  .9500 ?
  C22 H22 .  .9500 ?
  C23 O25 . 1.223(3) ?
  C23 C24 . 1.485(4) ?
  C24 H24A .  .9800 ?
  C24 H24B .  .9800 ?
  C24 H24C .  .9800 ?
  N26 C27 . 1.341(3) ?
  N26 C31 . 1.346(3) ?
  C27 C28 . 1.375(4) ?
  C27 H27 .  .9500 ?
  C28 C29 . 1.386(3) ?
  C28 H28 .  .9500 ?
  C29 C30 . 1.383(3) ?
  C29 C32 . 1.506(4) ?
  C30 C31 . 1.382(3) ?
  C30 H30 .  .9500 ?
  C31 H31 .  .9500 ?
  C32 O34 . 1.222(3) ?
  C32 C33 . 1.494(4) ?
  C33 H33A .  .9800 ?
  C33 H33B .  .9800 ?
  C33 H33C .  .9800 ?
  N35 C36 . 1.348(3) ?
  N35 C40 . 1.353(3) ?
  C36 C37 . 1.370(3) ?
  C36 H36 .  .9500 ?
  C37 C38 . 1.394(3) ?
  C37 H37 .  .9500 ?
  C38 C39 . 1.387(3) ?
  C38 C41 . 1.491(4) ?
  C39 C40 . 1.369(4) ?
  C39 H39 .  .9500 ?
  C40 H40 .  .9500 ?
  C41 O43 . 1.221(3) ?
  C41 C42 . 1.500(4) ?
  C42 H42A .  .9800 ?
  C42 H42B .  .9800 ?
  C42 H42C .  .9800 ?