#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011231.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_2011231
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  936
_journal_page_last  938
_publ_section_title
;
Transition metal complexes with thiosemicarbazide-based ligands. Part XV.
Square-pyramidal Ni^II^ complex with an asymmetric coordination of
2,6-diacetylpyridine bis(S-methylisothiosemicarbazone)
;
loop_
_publ_author_name
  'Leovac, Vukadin M.'
  "Bogdanovi\'c, Goran A."
  "\<Ce\<sljevi\'c, Valerija I."
  "Divjakovi\'c, Vladimir"
_chemical_formula_moiety  'C13 H18 I N7 Ni S2'
_chemical_formula_sum  'C13 H18 I N7 Ni S2'
_chemical_formula_iupac  '[Ni (C13 H18 N7 S2 )I]'
_chemical_formula_weight  522.07
_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  7.713(2)
_cell_length_b  10.653(3)
_cell_length_c  12.535(3)
_cell_angle_alpha  108.08(5)
_cell_angle_beta  101.01(4)
_cell_angle_gamma  101.51(6)
_cell_volume  923.4(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(3)
_exptl_crystal_density_diffrn  1.878
_diffrn_ambient_temperature  293(3)
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
  I  -.18566(3)  .16205(2)  .170131(19)  .05443(10) Uani d . 1 . . I
  Ni  .26735(5)  .24242(4)  .33439(3)  .03389(11) Uani d . 1 . . Ni
  S2  .41127(14)  .40533(10)  .07212(8)  .0532(2) Uani d . 1 . . S
  N1'  .2894(3)  .4240(2)  .3531(2)  .0365(6) Uani d . 1 . . N
  N2'  .3214(4)  .4686(3)  .2663(2)  .0436(6) Uani d . 1 . . N
  N3'  .3390(4)  .2432(3)  .1986(2)  .0414(6) Uani d . 1 . . N
  C2'  .3933(6)  .2423(4)  -.0329(3)  .0567(9) Uani d . 1 . . C
  H2'1  .4237  .2547  -.1004  .085 Uiso calc R 1 . . H
  H2'2  .2698  .1846  -.0551  .085 Uiso calc R 1 . . H
  H2'3  .4766  .1998  .0003  .085 Uiso calc R 1 . . H
  C1'  .3520(4)  .3633(3)  .1876(3)  .0402(7) Uani d . 1 . . C
  C3'  .2651(4)  .5032(3)  .4482(3)  .0370(6) Uani d . 1 . . C
  C4'  .2767(5)  .6521(3)  .4761(3)  .0466(8) Uani d . 1 . . C
  H4'1  .2982  .6777  .4117  .070 Uiso calc R 1 . . H
  H4'2  .3761  .7061  .5446  .070 Uiso calc R 1 . . H
  H4'3  .1634  .6681  .4898  .070 Uiso calc R 1 . . H
  S1  .22480(13)  -.20741(8)  .22971(8)  .0475(2) Uani d . 1 . . S
  N1  .2571(4)  .0114(3)  .4129(2)  .0412(6) Uani d . 1 . . N
  N2  .2342(4)  .0565(2)  .3206(2)  .0366(5) Uani d . 1 . . N
  N3  .1398(5)  -.0394(3)  .1206(3)  .0484(7) Uani d . 1 . . N
  C1  .1994(4)  -.0510(3)  .2211(3)  .0374(7) Uani d . 1 . . C
  C2  .1374(6)  -.3225(4)  .0806(4)  .0586(10) Uani d . 1 . . C
  H2A  .1453  -.4128  .0756  .088 Uiso calc R 1 . . H
  H2B  .2087  -.2907  .0345  .088 Uiso calc R 1 . . H
  H2C  .0113  -.3255  .0521  .088 Uiso calc R 1 . . H
  C3  .2496(4)  .0831(3)  .5147(3)  .0397(7) Uani d . 1 . . C
  C4  .2694(6)  .0132(4)  .6019(3)  .0556(9) Uani d . 1 . . C
  H4A  .2843  -.0762  .5655  .083 Uiso calc R 1 . . H
  H4B  .1615  .0039  .6295  .083 Uiso calc R 1 . . H
  H4C  .3752  .0672  .6663  .083 Uiso calc R 1 . . H
  N4  .2373(3)  .2970(2)  .4858(2)  .0340(5) Uani d . 1 . . N
  C5  .2243(4)  .2217(3)  .5537(3)  .0362(6) Uani d . 1 . . C
  C6  .1910(5)  .2764(4)  .6621(3)  .0448(8) Uani d . 1 . . C
  H6  .1769  .2230  .7078  .054 Uiso calc R 1 . . H
  C7  .1792(5)  .4094(4)  .7011(3)  .0505(8) Uani d . 1 . . C
  H7  .1546  .4453  .7725  .061 Uiso calc R 1 . . H
  C8  .2038(5)  .4890(3)  .6346(3)  .0466(8) Uani d . 1 . . C
  H8  .2004  .5800  .6613  .056 Uiso calc R 1 . . H
  C9  .2336(4)  .4308(3)  .5268(3)  .0355(6) Uani d . 1 . . C
  H10  .380(5)  .191(4)  .154(3)  .051(11) Uiso d . 1 . . H
  H11  .105(6)  .028(5)  .114(4)  .067(13) Uiso d . 1 . . H
  H12  .135(5)  -.102(4)  .056(4)  .059(11) Uiso d . 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
  I  .07527(18)  .05148(16)  .04053(14)  .03428(13)  .01922(11)  .00955(11)
  Ni  .0480(2)  .0260(2)  .0320(2)  .01316(16)  .01684(17)  .01086(16)
  S2  .0749(6)  .0474(5)  .0471(5)  .0148(4)  .0263(4)  .0259(4)
  N1'  .0443(14)  .0279(13)  .0389(14)  .0095(11)  .0147(11)  .0127(11)
  N2'  .0560(16)  .0350(14)  .0483(16)  .0146(12)  .0210(13)  .0210(12)
  N3'  .0597(17)  .0349(14)  .0407(15)  .0196(13)  .0254(13)  .0178(12)
  C2'  .067(2)  .061(2)  .0426(19)  .0158(19)  .0204(17)  .0176(18)
  C1'  .0448(17)  .0398(17)  .0405(17)  .0121(14)  .0145(14)  .0188(14)
  C3'  .0386(15)  .0274(15)  .0405(16)  .0092(12)  .0085(13)  .0075(13)
  C4'  .055(2)  .0274(16)  .055(2)  .0134(14)  .0130(16)  .0121(15)
  S1  .0674(5)  .0288(4)  .0474(5)  .0164(4)  .0161(4)  .0130(4)
  N1  .0588(16)  .0312(13)  .0364(14)  .0140(12)  .0132(12)  .0150(11)
  N2  .0520(15)  .0286(13)  .0308(12)  .0129(11)  .0132(11)  .0108(11)
  N3  .077(2)  .0333(15)  .0349(15)  .0267(15)  .0126(14)  .0062(13)
  C1  .0471(17)  .0324(15)  .0380(16)  .0157(13)  .0185(13)  .0129(13)
  C2  .071(2)  .0321(18)  .062(2)  .0161(17)  .0146(19)  .0027(17)
  C3  .0469(17)  .0370(17)  .0342(16)  .0070(13)  .0108(13)  .0145(14)
  C4  .084(3)  .048(2)  .0428(19)  .0193(19)  .0193(18)  .0253(17)
  N4  .0398(13)  .0293(13)  .0311(12)  .0094(10)  .0111(10)  .0077(10)
  C5  .0395(15)  .0347(16)  .0311(15)  .0061(13)  .0093(12)  .0100(13)
  C6  .0537(19)  .0466(19)  .0321(16)  .0087(15)  .0147(14)  .0129(14)
  C7  .058(2)  .053(2)  .0343(17)  .0144(17)  .0195(15)  .0045(15)
  C8  .0512(19)  .0351(17)  .0439(18)  .0109(14)  .0168(15)  -.0004(15)
  C9  .0374(15)  .0286(15)  .0350(15)  .0089(12)  .0100(12)  .0043(12)
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
  Ni N1' . 1.844(2) yes
  Ni N4 . 1.879(2) yes
  Ni N3' . 1.890(3) yes
  Ni N2 . 1.893(3) yes
  S2 C1' . 1.754(3) no
  S2 C2' . 1.785(4) no
  N1' C3' . 1.300(4) yes
  N1' N2' . 1.359(4) yes
  N2' C1' . 1.339(4) yes
  N3' C1' . 1.315(4) yes
  C3' C9 . 1.454(4) no
  C3' C4' . 1.494(4) no
  S1 C1 . 1.750(3) no
  S1 C2 . 1.793(4) no
  N1 C3 . 1.286(4) yes
  N1 N2 . 1.379(3) yes
  N2 C1 . 1.343(4) yes
  N3 C1 . 1.308(4) yes
  C3 C5 . 1.471(4) no
  C3 C4 . 1.503(4) no
  N4 C5 . 1.342(4) no
  N4 C9 . 1.365(4) no
  C5 C6 . 1.397(4) no
  C6 C7 . 1.375(5) no
  C7 C8 . 1.373(5) no
  C8 C9 . 1.385(4) no
_cod_database_code 2011231