#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012277.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_2012277
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1138
_journal_page_last  1140
_publ_section_title
;
Transition metal complexes with thiosemicarbazide-based ligands. Part XLII.
Bis(S-methylisothiosemicarbazide-N^1^,N^4^)bis(pyrazole-N^2^)nickel(II)
diiodide
;
loop_
_publ_author_name
  "Bogdanovi\'c, Goran A."
  'Leovac, Vukadin M.'
  "Novakovi\'c, Sladjana B."
  "\<Ce\<sljevi\'c, Valerija I."
  "Spasojevi\'c-de Bir\'e, Anne"
_chemical_formula_moiety  'C10 H22 N10 Ni S2, 2(I)'
_chemical_formula_sum  'C10 H22 I2 N10 Ni S2'
_chemical_formula_iupac  '[Ni (C2 H7 N3 S)2 (C3 H4 N2)2] I2'
_chemical_formula_weight  659.0
_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  7.911(3)
_cell_length_b  8.798(3)
_cell_length_c  8.819(2)
_cell_angle_alpha  102.92(3)
_cell_angle_beta  92.43(2)
_cell_angle_gamma  112.05(2)
_cell_volume  549.1(3)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(3)
_exptl_crystal_density_diffrn  1.993
_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
  Ni  .5000  .0000  .5000  .02522(15) Uani d S 1 . . Ni
  I  .19744(4)  -.57364(3)  .31790(4)  .05072(13) Uani d . 1 . . I
  S  .11687(14)  .21452(14)  .75518(13)  .0437(2) Uani d . 1 . . S
  N1  .2381(4)  -.1630(4)  .5372(4)  .0326(6) Uani d . 1 . . N
  N2  .1582(5)  -.0600(4)  .6254(4)  .0410(8) Uani d . 1 . . N
  N3  .3887(4)  .1724(4)  .5883(4)  .0300(6) Uani d . 1 . . N
  N4  .3890(4)  -.0296(4)  .2669(4)  .0344(6) Uani d . 1 . . N
  N5  .3362(5)  .0825(5)  .2208(4)  .0399(7) Uani d . 1 . . N
  C1  .2385(4)  .1088(4)  .6454(4)  .0287(6) Uani d . 1 . . C
  C2  .2670(8)  .4321(6)  .7893(7)  .0682(15) Uani d . 1 . . C
  C3  .2598(7)  .0282(6)  .0706(5)  .0484(10) Uani d . 1 . . C
  C4  .2619(7)  -.1281(7)  .0136(5)  .0501(10) Uani d . 1 . . C
  C5  .3420(6)  -.1589(5)  .1400(5)  .0411(8) Uani d . 1 . . C
  H2A  .2122  .5020  .8496  .102 Uiso calc R 1 . . H
  H2B  .2872  .4599  .6906  .102 Uiso calc R 1 . . H
  H2C  .3825  .4517  .8463  .102 Uiso calc R 1 . . H
  H3  .2138  .0862  .0154  .058 Uiso calc R 1 . . H
  H4  .2192  -.1985  -.0877  .060 Uiso calc R 1 . . H
  H5  .3604  -.2580  .1364  .049 Uiso calc R 1 . . H
  H1N1  .236(6)  -.237(6)  .586(5)  .036(11) Uiso d . 1 . . H
  H1N2  .065(7)  -.096(6)  .655(5)  .039(12) Uiso d . 1 . . H
  H1N3  .435(6)  .290(6)  .613(5)  .035(11) Uiso d . 1 . . H
  H1N5  .343(7)  .163(7)  .276(6)  .040(13) Uiso d . 1 . . H
  H2N1  .166(10)  -.247(9)  .453(8)  .08(2) 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
  Ni  .0212(3)  .0231(3)  .0317(3)  .0091(2)  .0033(2)  .0071(2)
  I  .04079(18)  .02786(17)  .0788(2)  .00839(12)  .01312(14)  .01298(13)
  S  .0402(5)  .0467(6)  .0504(6)  .0252(4)  .0156(4)  .0089(4)
  N1  .0285(14)  .0245(14)  .0435(17)  .0089(12)  .0079(12)  .0084(13)
  N2  .0311(16)  .0307(16)  .060(2)  .0085(13)  .0211(15)  .0122(14)
  N3  .0262(13)  .0247(14)  .0390(15)  .0102(11)  .0067(11)  .0073(11)
  N4  .0342(15)  .0356(16)  .0369(15)  .0168(13)  .0029(12)  .0110(12)
  N5  .0457(19)  .0383(19)  .0419(18)  .0215(15)  .0043(14)  .0144(15)
  C1  .0261(15)  .0340(17)  .0281(15)  .0150(13)  .0016(12)  .0070(13)
  C2  .068(3)  .042(3)  .086(4)  .028(2)  .010(3)  -.010(2)
  C3  .050(2)  .061(3)  .044(2)  .026(2)  .0041(18)  .026(2)
  C4  .052(2)  .064(3)  .033(2)  .024(2)  .0000(17)  .0092(18)
  C5  .046(2)  .038(2)  .042(2)  .0207(17)  .0027(16)  .0072(15)
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 2_656 2.120(3) no
  Ni N1 . 2.120(3) yes
  Ni N3 . 2.053(3) yes
  Ni N3 2_656 2.053(3) no
  Ni N4 2_656 2.122(3) no
  Ni N4 . 2.122(3) yes
  C1 N2 . 1.343(5) yes
  C1 S . 1.754(3) yes
  C2 S . 1.780(6) yes
  C3 C4 . 1.361(7) no
  C4 C5 . 1.387(6) no
  N1 N2 . 1.407(4) no
  N3 C1 . 1.287(4) yes
  N4 C5 . 1.328(5) yes
  N4 N5 . 1.337(4) yes
  N5 C3 . 1.334(6) yes
  C2 H2A .  .9600 ?
  C2 H2B .  .9600 ?
  C2 H2C .  .9600 ?
  N3 H1N3 .  .92(5) ?
  N5 H1N5 .  .75(5) ?
  C3 H3 .  .9300 ?
  C5 H5 .  .9300 ?
  C4 H4 .  .9300 ?
  N2 H1N2 .  .77(5) ?
  N1 H1N1 .  .85(5) ?
  N1 H2N1 .  .91(7) ?
_cod_database_code 2012277