#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200099.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_2200099
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m172
_journal_page_last  m173
_publ_section_title
;
Tris(N-ethyl-N-phenyldithiocarbamato-S,S')cobalt(III)
;
loop_
_publ_author_name
  "Ondru\<sov\'a, Darina"
  'Koman, Marian'
  "J\'ona, Eugen"
  "Pajt\'a\<sov\'a, Maria"
  'Glowiak, Tadeus'
_chemical_formula_moiety  'C27 H30 Co N3 S6'
_chemical_formula_sum  'C27 H30 Co N3 S6'
_chemical_formula_iupac  '[Co (C9 H10 N1 S2)3]'
_chemical_formula_weight  647.83
_symmetry_cell_setting  'triclinic'
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  10.193(2)
_cell_length_b  11.159(2)
_cell_length_c  14.253(3)
_cell_angle_alpha  105.14(3)
_cell_angle_beta  103.09(3)
_cell_angle_gamma  92.30(3)
_cell_volume  1515.7(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.419
_diffrn_ambient_temperature  293(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  .64828(9)  .65023(8)  .32829(6)  .0384(3) Uani d . 1 . . Co
  S1  .78397(18)  .58530(16)  .22191(12)  .0454(5) Uani d . 1 . . S
  S2  .51704(19)  .49444(16)  .20370(13)  .0484(5) Uani d . 1 . . S
  S3  .57138(18)  .80940(16)  .26716(12)  .0436(5) Uani d . 1 . . S
  S4  .4765(2)  .70615(17)  .40057(13)  .0506(5) Uani d . 1 . . S
  S5  .71916(19)  .52763(16)  .42927(13)  .0492(5) Uani d . 1 . . S
  S6  .81504(19)  .77472(15)  .45267(12)  .0421(5) Uani d . 1 . . S
  N1  .6539(6)  .3912(5)  .0674(4)  .0546(17) Uani d . 1 . . N
  N2  .3695(6)  .9005(6)  .3467(4)  .0529(16) Uani d . 1 . . N
  N3  .9210(6)  .6522(5)  .5865(4)  .0420(14) Uani d . 1 . . N
  C1  .6522(7)  .4758(6)  .1519(4)  .0407(17) Uani d . 1 . . C
  C2  .5309(9)  .3088(9)  .0062(6)  .075(3) Uani d . 1 . . C
  H1  .5221  .3047  -.0638  .050 Uiso calc . 1 . . H
  H2  .4522  .3439  .0254  .050 Uiso calc . 1 . . H
  C3  .5341(11)  .1835(10)  .0179(8)  .104(4) Uani d . 1 . . C
  H3  .6059  .1449  -.0079  .050 Uiso calc . 1 . . H
  H4  .4492  .1351  -.0183  .050 Uiso calc . 1 . . H
  H5  .5492  .1876  .0877  .050 Uiso calc . 1 . . H
  C4  .7761(8)  .3672(6)  .0341(5)  .0463(19) Uani d . 1 . . C
  C5  .7961(9)  .4007(7)  -.0469(5)  .059(2) Uani d . 1 . . C
  H6  .7335  .4448  -.0785  .050 Uiso calc . 1 . . H
  C6  .9084(11)  .3698(8)  -.0823(6)  .074(3) Uani d . 1 . . C
  H7  .9222  .3929  -.1378  .050 Uiso calc . 1 . . H
  C7  .9997(9)  .3046(8)  -.0352(7)  .076(3) Uani d . 1 . . C
  H8 1.0765  .2841  -.0581  .050 Uiso calc . 1 . . H
  C8  .9783(9)  .2698(8)  .0453(6)  .072(3) Uani d . 1 . . C
  H9 1.0397  .2240  .0761  .050 Uiso calc . 1 . . H
  C9  .8678(9)  .3015(8)  .0812(5)  .068(2) Uani d . 1 . . C
  H10  .8545  .2789  .1369  .050 Uiso calc . 1 . . H
  C11  .4579(7)  .8165(6)  .3379(5)  .0423(17) Uani d . 1 . . C
  C12  .2829(11)  .9099(9)  .4176(7)  .079(3) Uani d . 1 . . C
  H11  .2744  .9972  .4467  .050 Uiso calc . 1 . . H
  H12  .3259  .8758  .4715  .050 Uiso calc . 1 . . H
  C13  .1479(14)  .8436(13)  .3701(10)  .123(4) Uani d . 1 . . C
  H13  .1098  .8684  .3109  .050 Uiso calc . 1 . . H
  H14  .0909  .8636  .4161  .050 Uiso calc . 1 . . H
  H15  .1542  .7553  .3522  .050 Uiso calc . 1 . . H
  C14  .3595(7)  .9895(7)  .2897(6)  .052(2) Uani d . 1 . . C
  C15  .4148(8) 1.1113(8)  .3364(6)  .066(2) Uani d . 1 . . C
  H16  .4606 1.1345  .4038  .050 Uiso calc . 1 . . H
  C16  .4019(9) 1.1993(8)  .2823(9)  .080(3) Uani d . 1 . . C
  H17  .4389 1.2816  .3129  .050 Uiso calc . 1 . . H
  C17  .3356(11) 1.1637(10)  .1854(9)  .079(3) Uani d . 1 . . C
  H18  .3271 1.2225  .1492  .050 Uiso calc . 1 . . H
  C18  .2810(10) 1.0461(10)  .1390(6)  .074(3) Uani d . 1 . . C
  H19  .2342 1.0243  .0719  .050 Uiso calc . 1 . . H
  C19  .2944(8)  .9576(7)  .1910(6)  .056(2) Uani d . 1 . . C
  H20  .2587  .8753  .1583  .050 Uiso calc . 1 . . H
  C21  .8312(7)  .6529(6)  .5028(5)  .0415(17) Uani d . 1 . . C
  C22  .9275(8)  .5437(7)  .6247(6)  .060(2) Uani d . 1 . . C
  H21 1.0192  .5432  .6628  .050 Uiso calc . 1 . . H
  H22  .9061  .4689  .5686  .050 Uiso calc . 1 . . H
  C23  .8321(10)  .5410(8)  .6901(6)  .074(3) Uani d . 1 . . C
  H23  .8514  .6156  .7450  .050 Uiso calc . 1 . . H
  H24  .8430  .4695  .7157  .050 Uiso calc . 1 . . H
  H25  .7406  .5360  .6516  .050 Uiso calc . 1 . . H
  C24 1.0062(7)  .7627(6)  .6470(4)  .0403(17) Uani d . 1 . . C
  C25 1.1381(10)  .7797(8)  .6428(7)  .076(3) Uani d . 1 . . C
  H26 1.1722  .7206  .5978  .050 Uiso calc . 1 . . H
  C26 1.2190(9)  .8822(10)  .7040(8)  .097(4) Uani d . 1 . . C
  H27 1.3088  .8914  .7007  .050 Uiso calc . 1 . . H
  C27 1.1745(10)  .9710(8)  .7691(7)  .076(3) Uani d . 1 . . C
  H28 1.2315 1.0416  .8095  .050 Uiso calc . 1 . . H
  C28 1.0449(10)  .9551(8)  .7742(6)  .069(2) Uani d . 1 . . C
  H29 1.0122 1.0147  .8198  .050 Uiso calc . 1 . . H
  C29  .9610(8)  .8521(7)  .7131(6)  .060(2) Uani d . 1 . . C
  H30  .8714  .8432  .7169  .050 Uiso calc . 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
  Co1  .0397(6)  .0366(5)  .0328(5)  .0136(4)  .0027(4)  .0029(4)
  S1  .0400(12)  .0466(10)  .0402(9)  .0128(8)  .0044(8)  -.0007(8)
  S2  .0438(12)  .0475(10)  .0431(10)  .0095(9)  .0015(8)  .0009(8)
  S3  .0433(12)  .0466(10)  .0409(9)  .0196(8)  .0104(8)  .0096(8)
  S4  .0534(13)  .0560(11)  .0453(10)  .0174(9)  .0160(9)  .0140(8)
  S5  .0549(13)  .0379(9)  .0446(10)  .0096(8)  -.0039(9)  .0071(8)
  S6  .0474(12)  .0366(9)  .0359(9)  .0082(8)  .0025(8)  .0051(7)
  N1  .056(4)  .053(4)  .036(3)  .012(3)  -.006(3)  -.009(3)
  N2  .051(4)  .061(4)  .052(4)  .028(3)  .020(3)  .014(3)
  N3  .045(4)  .034(3)  .039(3)  .015(3)  -.002(3)  .005(2)
  C1  .039(4)  .039(4)  .032(3)  .014(3)  -.006(3)  .001(3)
  C2  .080(7)  .075(6)  .050(5)  .003(5)  .011(4)  -.012(4)
  C3  .106(9)  .096(8)  .106(8)  -.006(7)  .062(7)  -.007(6)
  C4  .052(5)  .043(4)  .035(4)  .014(4)  .009(3)  -.003(3)
  C5  .073(6)  .057(5)  .044(4)  .022(4)  .012(4)  .010(4)
  C6  .102(8)  .065(5)  .053(5)  .008(5)  .021(5)  .010(4)
  C7  .067(7)  .074(6)  .076(6)  .014(5)  .030(5)  -.006(5)
  C8  .067(7)  .085(6)  .060(5)  .032(5)  .013(5)  .015(5)
  C9  .081(7)  .079(6)  .043(4)  .034(5)  .016(4)  .012(4)
  C11  .038(4)  .045(4)  .036(3)  .010(3)  .004(3)  -.001(3)
  C12  .085(8)  .087(7)  .083(6)  .057(6)  .038(6)  .032(5)
  C13  .096(10)  .163(12)  .162(12)  .048(9)  .072(9)  .093(10)
  C14  .043(5)  .052(5)  .061(5)  .028(4)  .017(4)  .006(4)
  C15  .046(5)  .065(6)  .067(5)  .015(4)  -.003(4)  -.004(4)
  C16  .049(6)  .052(5)  .141(9)  .013(4)  .035(6)  .019(6)
  C17  .076(7)  .075(7)  .119(9)  .035(6)  .054(7)  .053(7)
  C18  .081(7)  .090(7)  .058(5)  .030(6)  .027(5)  .022(5)
  C19  .064(6)  .046(4)  .059(5)  .020(4)  .019(4)  .010(4)
  C21  .042(4)  .037(4)  .039(4)  .008(3)  .002(3)  .005(3)
  C22  .060(6)  .049(4)  .061(5)  .011(4)  -.013(4)  .020(4)
  C23  .094(7)  .058(5)  .066(5)  .003(5)  .007(5)  .025(4)
  C24  .035(5)  .051(4)  .034(3)  .010(3)  .005(3)  .013(3)
  C25  .071(7)  .065(6)  .080(6)  .004(5)  .033(5)  -.013(5)
  C26  .037(6)  .098(8)  .128(9)  -.007(5)  .019(6)  -.011(7)
  C27  .062(7)  .059(5)  .084(6)  -.008(5)  .006(5)  -.006(5)
  C28  .059(6)  .061(5)  .071(5)  .005(4)  .013(5)  -.010(4)
  C29  .045(6)  .063(5)  .059(5)  .013(4)  .011(4)  -.005(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
  Co1 S2 . 2.256(2) y
  Co1 S4 . 2.255(2) y
  Co1 S5 . 2.259(2) y
  Co1 S6 . 2.263(2) y
  Co1 S3 . 2.267(2) y
  Co1 S1 . 2.279(2) y
  S1 C1 . 1.708(7) ?
  S2 C1 . 1.700(7) ?
  S3 C11 . 1.689(7) ?
  S4 C11 . 1.694(7) ?
  S5 C21 . 1.709(7) ?
  S6 C21 . 1.690(7) ?
  N1 C1 . 1.326(8) ?
  N1 C4 . 1.442(9) ?
  N1 C2 . 1.473(10) ?
  N2 C11 . 1.327(8) ?
  N2 C14 . 1.431(9) ?
  N2 C12 . 1.473(11) ?
  N3 C21 . 1.332(7) ?
  N3 C24 . 1.427(8) ?
  N3 C22 . 1.449(9) ?
  C2 C3 . 1.452(14) ?
  C4 C5 . 1.357(10) ?
  C4 C9 . 1.373(10) ?
  C5 C6 . 1.373(12) ?
  C6 C7 . 1.369(12) ?
  C7 C8 . 1.361(12) ?
  C8 C9 . 1.361(11) ?
  C12 C13 . 1.460(15) ?
  C14 C19 . 1.358(10) ?
  C14 C15 . 1.380(10) ?
  C15 C16 . 1.391(13) ?
  C16 C17 . 1.338(13) ?
  C17 C18 . 1.338(13) ?
  C18 C19 . 1.374(11) ?
  C22 C23 . 1.497(12) ?
  C24 C25 . 1.367(11) ?
  C24 C29 . 1.355(9) ?
  C25 C26 . 1.351(12) ?
  C26 C27 . 1.340(12) ?
  C27 C28 . 1.346(12) ?
  C28 C29 . 1.369(11) ?
_cod_database_code 2200099