#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009136.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_2009136
loop_
_publ_author_name
'Liu, Ze-Hua '
'Liu, Yong-Jiang'
'Duan, Chun-Ying'
'You, Xiao-Zeng'
_publ_section_title
;
Chloro(phenyl 2-pyridyl-N ketone thiosemicarbazonato-N^1^,S)nickel(II)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1804
_journal_page_last               1806
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ni (C13 H11 N4 S) Cl]'
_chemical_formula_sum            'C13 H11 Cl N4 Ni S'
_chemical_formula_weight         349.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.611(5)
_cell_length_b                   10.297(6)
_cell_length_c                   13.165(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1419.7(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.635
_refine_ls_R_factor_obs          .038
_refine_ls_wR_factor_obs         .080
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2009136
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Ni1 .0451(3) .0433(3) .0329(2) .0099(3) .0188(2) -.0008(2)
Cl1 .0666(7) .0825(8) .0507(6) .0247(6) .0328(5) -.0077(6)
S1 .0612(7) .0526(6) .0442(5) -.0022(6) .0221(5) -.0146(5)
N1 .061(2) .058(3) .060(2) -.016(2) .030(2) -.021(2)
N2 .043(2) .041(2) .044(2) -.006(2) .0230(14) -.0086(15)
N3 .040(2) .039(2) .0323(15) .0017(15) .0171(13) -.0008(14)
N4 .039(2) .051(2) .039(2) .009(2) .0209(14) .0072(15)
C1 .044(2) .043(2) .039(2) .001(2) .017(2) .001(2)
C2 .043(2) .035(2) .033(2) .004(2) .019(2) .002(2)
C3 .043(2) .042(2) .034(2) .006(2) .018(2) .006(2)
C4 .044(2) .051(3) .047(2) -.004(2) .020(2) -.001(2)
C5 .050(3) .068(3) .054(3) -.013(3) .018(2) .005(2)
C6 .045(3) .087(4) .061(3) .004(3) .030(2) .013(3)
C7 .048(2) .060(3) .048(2) .012(2) .026(2) .005(2)
C8 .042(2) .031(2) .039(2) -.003(2) .022(2) -.002(2)
C9 .061(3) .060(3) .041(2) .020(2) .019(2) .002(2)
C10 .067(3) .055(3) .068(3) .023(2) .036(3) .002(2)
C11 .062(3) .051(3) .058(3) -.009(2) .042(2) -.016(2)
C12 .057(3) .062(3) .039(2) .000(2) .021(2) -.006(2)
C13 .052(3) .051(3) .043(2) .005(2) .022(2) -.003(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Ni1 .69098(5) .46989(5) .14683(3) .0397(2) Uani d . 1 . Ni
Cl1 .62154(11) .54932(12) .26298(8) .0640(3) Uani d . 1 . Cl
S1 .85234(11) .59784(11) .20847(8) .0528(3) Uani d . 1 . S
N1 1.0100(4) .6134(4) .1121(3) .0581(10) Uani d . 1 . N
H1NB 1.050(4) .584(4) .072(3) .058(13) Uiso d . 1 . H
H1NA 1.043(4) .676(4) .160(3) .066(14) Uiso d . 1 . H
N2 .8599(3) .4523(3) .0396(2) .0412(7) Uani d . 1 . N
N3 .7537(3) .4034(3) .0489(2) .0367(7) Uani d . 1 . N
N4 .5576(3) .3439(3) .0765(2) .0416(7) Uani d . 1 . N
C1 .9105(4) .5488(4) .1128(3) .0425(9) Uani d . 1 . C
C2 .6916(3) .3053(3) -.0139(3) .0361(8) Uani d . 1 . C
C3 .5771(3) .2681(4) .0004(3) .0392(9) Uani d . 1 . C
C4 .4950(4) .1684(4) -.0561(3) .0475(10) Uani d . 1 . C
H4 .510(4) .118(4) -.108(3) .052(12) Uiso d . 1 . H
C5 .3891(4) .1473(5) -.0364(4) .0593(12) Uani d . 1 . C
H5 .337(4) .083(4) -.068(3) .043(11) Uiso d . 1 . H
C6 .3691(4) .2226(5) .0400(4) .0619(13) Uani d . 1 . C
H6 .300(4) .207(4) .061(3) .076(14) Uiso d . 1 . H
C7 .4554(4) .3199(5) .0948(3) .0501(10) Uani d . 1 . C
H7 .447(3) .377(4) .143(3) .046(11) Uiso d . 1 . H
C8 .7273(3) .2345(3) -.0942(3) .0358(8) Uani d . 1 . C
C9 .8304(4) .1495(4) -.0545(3) .0549(11) Uani d . 1 . C
H9 .886(4) .147(4) .021(4) .072(14) Uiso d . 1 . H
C10 .8574(5) .0758(5) -.1296(4) .0606(12) Uani d . 1 . C
H10 .924(4) .015(4) -.101(3) .067(14) Uiso d . 1 . H
C11 .7817(4) .0869(4) -.2437(4) .0517(11) Uani d . 1 . C
H11 .800(3) .039(3) -.297(3) .046(10) Uiso d . 1 . H
C12 .6817(4) .1716(5) -.2827(3) .0525(11) Uani d . 1 . C
H12 .628(4) .181(4) -.360(3) .064(13) Uiso d . 1 . H
C13 .6532(4) .2448(4) -.2089(3) .0482(10) Uani d . 1 . C
H13 .583(3) .297(3) -.234(3) .043(11) Uiso d . 1 . H
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
Ni1 N3 . 1.864(3) yes
Ni1 N4 . 1.924(3) yes
Ni1 S1 . 2.1428(14) yes
Ni1 Cl1 . 2.1729(11) yes
S1 C1 . 1.741(4) yes
N1 C1 . 1.336(5) yes
N1 H1NB . .89(4) ?
N1 H1NA . .87(4) ?
N2 C1 . 1.331(4) yes
N2 N3 . 1.385(4) yes
N3 C2 . 1.307(4) yes
N4 C7 . 1.331(5) ?
N4 C3 . 1.364(4) ?
C2 C3 . 1.472(5) ?
C2 C8 . 1.483(5) ?
C3 C4 . 1.380(5) ?
C4 C5 . 1.379(6) ?
C4 H4 . .93(4) ?
C5 C6 . 1.367(7) ?
C5 H5 . .87(4) ?
C6 C7 . 1.379(6) ?
C6 H6 . .97(4) ?
C7 H7 . .90(4) ?
C8 C13 . 1.382(5) ?
C8 C9 . 1.390(5) ?
C9 C10 . 1.385(6) ?
C9 H9 . .92(4) ?
C10 C11 . 1.379(6) ?
C10 H10 . .93(4) ?
C11 C12 . 1.364(6) ?
C11 H11 . .96(3) ?
C12 C13 . 1.377(5) ?
C12 H12 . .94(4) ?
C13 H13 . .91(3) ?