#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012729.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_2012729
loop_
_publ_author_name
'Castro, Jes\'us'
'P\'erez Lourido, Paulo'
'Sousa-Pedrares, Antonio'
'Labisbal, Elena'
'Piso, Jos\'e'
'Garc\'ia-V\'azquez, Jos\'e Arturo'
_publ_section_title
;
Dichlorobis(1-propylimidazolidine-2-thione-\kS)cobalt(II)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m319
_journal_page_last               m322
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Co Cl2 (C6 H12 N2 S)2]'
_chemical_formula_moiety         'C12 H24 Cl2 Co N4 S2'
_chemical_formula_sum            'C12 H24 Cl2 Co N4 S2'
_chemical_formula_weight         418.30
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 104.528(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.684(4)
_cell_length_b                   8.640(2)
_cell_length_c                   14.916(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1956.7(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.420
_[local]_cod_cif_authors_sg_H-M  'P 2/c'
_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               2012729
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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
Co 0.83515(6) 0.75187(12) 0.09041(6) 0.0510(3) Uani d . 1 . . Co
Cl1 0.91702(12) 0.9632(2) 0.13422(11) 0.0625(5) Uani d . 1 . . Cl
Cl2 0.92298(13) 0.5482(2) 0.08917(12) 0.0674(6) Uani d . 1 . . Cl
S1 0.73292(12) 0.7807(2) -0.05288(12) 0.0619(6) Uani d . 1 . . S
S2 0.73526(13) 0.7148(2) 0.18065(12) 0.0638(6) Uani d . 1 . . S
N11 0.7566(4) 0.7720(7) -0.2239(4) 0.0608(17) Uani d . 1 . . N
N12 0.8628(4) 0.6662(8) -0.1219(4) 0.0654(18) Uani d . 1 . . N
H12 0.8909 0.6286 -0.0694 0.078 Uiso calc R 1 . . H
N21 0.7554(4) 0.7323(7) 0.3636(4) 0.0638(17) Uani d . 1 . . N
N22 0.8646(4) 0.8288(8) 0.3198(4) 0.0676(18) Uani d . 1 . . N
H22 0.8961 0.8583 0.2833 0.081 Uiso calc R 1 . . H
C11 0.7869(5) 0.7397(8) -0.1352(4) 0.0516(17) Uani d . 1 . . C
C12 0.8153(5) 0.7135(9) -0.2785(5) 0.068(2) Uani d . 1 . . C
H12A 0.8319 0.7952 -0.3154 0.081 Uiso calc R 1 . . H
H12B 0.7876 0.6303 -0.3192 0.081 Uiso calc R 1 . . H
C13 0.8938(5) 0.6558(10) -0.2064(5) 0.078(2) Uani d . 1 . . C
H13A 0.9082 0.5500 -0.2187 0.093 Uiso calc R 1 . . H
H13B 0.9449 0.7210 -0.2028 0.093 Uiso calc R 1 . . H
C14 0.6783(6) 0.8612(10) -0.2665(6) 0.084(3) Uani d . 1 . . C
H14A 0.6571 0.9106 -0.2178 0.101 Uiso calc R 1 . . H
H14B 0.6949 0.9426 -0.3036 0.101 Uiso calc R 1 . . H
C15 0.6080(7) 0.7756(12) -0.3234(7) 0.119(4) Uani d . 1 . . C
H15A 0.5852 0.7007 -0.2839 0.143 Uiso calc R 1 . . H
H15B 0.6311 0.7144 -0.3691 0.143 Uiso calc R 1 . . H
C16 0.5326(7) 0.8755(14) -0.3753(6) 0.136(4) Uani d . 1 . . C
H16A 0.5141 0.9470 -0.3310 0.204 Uiso calc R 1 . . H
H16B 0.4819 0.8082 -0.4061 0.204 Uiso calc R 1 . . H
H16C 0.5520 0.9375 -0.4233 0.204 Uiso calc R 1 . . H
C21 0.7880(5) 0.7616(8) 0.2912(4) 0.0509(17) Uani d . 1 . . C
C22 0.8126(5) 0.7877(9) 0.4503(5) 0.067(2) Uani d . 1 . . C
H22A 0.8296 0.7043 0.4948 0.080 Uiso calc R 1 . . H
H22B 0.7846 0.8692 0.4773 0.080 Uiso calc R 1 . . H
C23 0.8906(5) 0.8481(10) 0.4189(4) 0.071(2) Uani d . 1 . . C
H23A 0.9016 0.9562 0.4354 0.086 Uiso calc R 1 . . H
H23B 0.9433 0.7887 0.4460 0.086 Uiso calc R 1 . . H
C24 0.6752(6) 0.6456(11) 0.3628(6) 0.092(3) Uani d . 1 . . C
H24A 0.6540 0.5978 0.3025 0.111 Uiso calc R 1 . . H
H24B 0.6897 0.5632 0.4083 0.111 Uiso calc R 1 . . H
C25 0.6055(7) 0.7367(13) 0.3822(9) 0.128(4) Uani d . 1 . . C
H25A 0.5842 0.8093 0.3320 0.153 Uiso calc R 1 . . H
H25B 0.6280 0.7956 0.4385 0.153 Uiso calc R 1 . . H
C26 0.5297(7) 0.6344(14) 0.3935(8) 0.147(5) Uani d . 1 . . C
H26A 0.5334 0.5355 0.3654 0.220 Uiso calc R 1 . . H
H26B 0.4747 0.6828 0.3640 0.220 Uiso calc R 1 . . H
H26C 0.5333 0.6205 0.4582 0.220 Uiso calc R 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
Co 0.0537(6) 0.0644(6) 0.0376(5) 0.0045(5) 0.0162(4) -0.0026(5)
Cl1 0.0676(14) 0.0712(13) 0.0483(9) -0.0032(10) 0.0139(9) 0.0017(10)
Cl2 0.0775(15) 0.0736(14) 0.0557(10) 0.0198(11) 0.0253(10) 0.0101(10)
S1 0.0526(12) 0.0893(16) 0.0435(9) 0.0071(11) 0.0112(9) -0.0095(10)
S2 0.0557(12) 0.0906(17) 0.0504(10) -0.0050(11) 0.0231(9) -0.0137(10)
N11 0.069(4) 0.079(5) 0.035(3) 0.011(4) 0.013(3) -0.005(3)
N12 0.051(4) 0.106(5) 0.040(3) 0.013(4) 0.014(3) -0.003(3)
N21 0.070(4) 0.084(5) 0.050(3) -0.011(4) 0.039(3) -0.009(4)
N22 0.057(4) 0.107(5) 0.044(3) -0.007(4) 0.021(3) -0.001(4)
C11 0.048(4) 0.059(5) 0.046(4) -0.009(4) 0.008(3) 0.001(4)
C12 0.090(6) 0.078(6) 0.043(4) -0.004(5) 0.033(4) 0.011(4)
C13 0.079(6) 0.110(7) 0.053(5) 0.014(5) 0.030(5) 0.000(5)
C14 0.101(8) 0.084(7) 0.061(5) 0.017(6) 0.005(5) -0.002(5)
C15 0.096(8) 0.127(9) 0.111(8) 0.018(7) -0.014(7) -0.020(7)
C16 0.091(8) 0.188(12) 0.103(8) 0.048(8) -0.024(6) 0.014(8)
C21 0.052(5) 0.058(5) 0.048(4) 0.008(4) 0.022(3) 0.003(4)
C22 0.074(6) 0.087(6) 0.041(4) 0.003(5) 0.020(4) 0.007(4)
C23 0.068(6) 0.105(7) 0.044(4) 0.009(5) 0.019(4) -0.009(4)
C24 0.108(8) 0.098(8) 0.082(6) -0.028(6) 0.044(6) -0.012(5)
C25 0.081(7) 0.144(10) 0.177(11) 0.007(7) 0.068(8) -0.036(9)
C26 0.099(9) 0.203(14) 0.156(10) -0.057(9) 0.064(8) -0.013(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
Co Cl1 . 2.234(2) y
Co Cl2 . 2.238(2) y
Co S1 . 2.341(2) y
Co S2 . 2.330(2) y
S1 C11 . 1.696(7) y
S2 C21 . 1.697(7) y
N11 C11 . 1.318(8) y
N11 C12 . 1.464(9) y
N11 C14 . 1.454(9) y
N12 C11 . 1.319(8) y
N12 C13 . 1.464(8) y
N12 H12 . 0.8600 ?
N21 C21 . 1.329(8) y
N21 C22 . 1.458(9) y
N21 C24 . 1.462(9) y
N22 C21 . 1.306(8) y
N22 C23 . 1.441(8) y
N22 H22 . 0.8600 ?
C12 C13 . 1.502(9) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.420(11) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.511(12) ?
C15 H15A . 1.0000 ?
C15 H15B . 1.0000 ?
C16 H16A . 1.0001 ?
C16 H16B . 1.0001 ?
C16 H16C . 1.0001 ?
C22 C23 . 1.510(10) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 C25 . 1.433(11) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 C26 . 1.524(12) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?