#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012980.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_2012980
loop_
_publ_author_name
'Bruno, Giuseppe'
'Lanza, Santo'
'Nicol\'o, Francesco'
'Tresoldi, Giuseppe'
'Rosace, Giuseppe'
_publ_section_title
;
N,N'-dibenzyldithioxamide
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o608
_journal_page_last               o609
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C16 H16 N2 S2'
_chemical_formula_sum            'C16 H16 N2 S2'
_chemical_formula_weight         300.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.57(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.665(2)
_cell_length_b                   10.533(2)
_cell_length_c                   9.263(2)
_cell_measurement_temperature    293(2)
_cell_volume                     739.5(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.349
_[local]_cod_cif_authors_sg_H-M  'P 21/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               2012980
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
S 0.25312(5) 0.09398(4) 0.02265(4) 0.04614(14) Uani d . 1 . . S
N 0.00951(16) 0.03685(12) 0.18706(11) 0.0378(3) Uani d . 1 . . N
H -0.085(3) 0.0055(18) 0.1892(18) 0.053(5) Uiso d . 1 . . H
C1 0.06465(15) 0.03320(11) 0.05916(12) 0.0307(3) Uani d . 1 . . C
C2 0.1038(2) 0.09188(13) 0.32036(13) 0.0389(3) Uani d . 1 . . C
H2A 0.014(2) 0.1365(16) 0.3634(17) 0.044(4) Uiso d . 1 . . H
H2B 0.182(2) 0.1543(14) 0.2915(14) 0.037(4) Uiso d . 1 . . H
C3 0.19910(16) -0.00557(13) 0.42332(12) 0.0326(3) Uani d . 1 . . C
C4 0.28234(17) 0.03670(14) 0.55965(13) 0.0382(3) Uani d . 1 . . C
H4 0.273(2) 0.1240(17) 0.5888(18) 0.048(4) Uiso d . 1 . . H
C5 0.37622(19) -0.04744(16) 0.65656(14) 0.0446(3) Uani d . 1 . . C
H5 0.439(2) -0.0149(17) 0.749(2) 0.057(5) Uiso d . 1 . . H
C6 0.3868(2) -0.17383(16) 0.62054(16) 0.0480(4) Uani d . 1 . . C
H6 0.449(3) -0.2273(18) 0.6830(19) 0.061(5) Uiso d . 1 . . H
C7 0.3032(2) -0.21653(16) 0.48677(18) 0.0493(3) Uani d . 1 . . C
H7 0.303(3) -0.2974(19) 0.461(2) 0.068(6) Uiso d . 1 . . H
C8 0.2100(2) -0.13223(14) 0.38819(15) 0.0422(3) Uani d . 1 . . C
H8 0.154(2) -0.1626(16) 0.2951(17) 0.052(5) 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
S 0.0397(2) 0.0605(3) 0.0379(2) -0.01512(16) 0.00460(13) -0.00389(15)
N 0.0354(6) 0.0521(7) 0.0246(5) -0.0046(5) -0.0002(4) -0.0005(4)
C1 0.0316(6) 0.0331(6) 0.0255(5) 0.0025(5) -0.0019(4) 0.0051(4)
C2 0.0458(7) 0.0440(7) 0.0251(5) -0.0014(6) -0.0002(5) -0.0023(5)
C3 0.0298(6) 0.0436(7) 0.0244(5) -0.0038(5) 0.0037(4) -0.0021(5)
C4 0.0374(7) 0.0492(8) 0.0274(6) -0.0029(6) 0.0026(5) -0.0054(5)
C5 0.0357(7) 0.0693(9) 0.0272(6) -0.0001(7) -0.0002(5) 0.0014(6)
C6 0.0384(7) 0.0626(10) 0.0427(7) 0.0056(7) 0.0050(6) 0.0162(7)
C7 0.0520(8) 0.0413(8) 0.0543(8) 0.0010(6) 0.0069(7) 0.0015(6)
C8 0.0456(8) 0.0449(7) 0.0348(6) -0.0040(6) 0.0017(5) -0.0053(5)
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
S C1 . 1.6600(10) yes
N C1 . 1.316(2) yes
N C2 . 1.455(2) yes
N H . 0.802(19) ?
C1 C1 3 1.533(2) yes
C2 C3 . 1.513(2) yes
C2 H2A . 0.967(16) ?
C2 H2B . 0.954(15) ?
C3 C8 . 1.379(2) yes
C3 C4 . 1.3999(17) ?
C4 C5 . 1.384(2) ?
C4 H4 . 0.964(18) ?
C5 C6 . 1.378(2) ?
C5 H5 . 0.979(19) ?
C6 C7 . 1.382(2) ?
C6 H6 . 0.892(19) ?
C7 C8 . 1.392(2) ?
C7 H7 . 0.88(2) ?
C8 H8 . 0.960(17) ?