#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/09/8100952.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_8100952
loop_
_publ_author_name
'Tarafder, M.T.H.'
'Yamin, Bohari M.'
'Fun, H.-K.'
_publ_section_title
;
Crystal structure of S-methyl β-N-(methylacetyl)methylenedithiocarbazate, 
C₆H₁₀N₂OS₂
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              283
_journal_page_last               284
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C6 H10 N2 O S2'
_chemical_formula_weight         190.28
_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                 97.263(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.2699(1)
_cell_length_b                   13.7544(2)
_cell_length_c                   15.8280(4)
_cell_measurement_temperature    293(2)
_cell_volume                     922.12(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.371
_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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100952
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.2298(2) 0.71857(7) 0.61082(6) 0.0469(3) Uani 1 4 d . . .
S2 S -0.1137(3) 0.85126(8) 0.47709(7) 0.0516(4) Uani 1 4 d . . .
O1 O 1.0091(9) 0.9836(2) 0.8403(2) 0.0791(11) Uani 1 4 d . . .
N1 N 0.4799(7) 0.8866(2) 0.68158(19) 0.0385(7) Uani 1 4 d . . .
N2 N 0.2712(7) 0.9071(2) 0.61065(19) 0.0399(8) Uani 1 4 d . . .
H2A H 0.2308 0.9663 0.5954 0.048 Uiso 1 4 calc R . .
C1 C 0.8753(12) 0.8171(3) 0.8186(3) 0.0598(12) Uani 1 4 d . . .
H1A H 1.0245 0.8073 0.8685 0.090 Uiso 1 4 calc R . .
H1B H 0.9458 0.7835 0.7713 0.090 Uiso 1 4 calc R . .
H1C H 0.6729 0.7923 0.8285 0.090 Uiso 1 4 calc R . .
C2 C 0.8482(9) 0.9238(3) 0.7990(2) 0.0450(9) Uani 1 4 d . . .
C3 C 0.6266(9) 0.9568(3) 0.7230(2) 0.0390(9) Uani 1 4 d . . .
C4 C 0.5959(10) 1.0620(3) 0.7040(3) 0.0537(11) Uani 1 4 d . . .
H4A H 0.4470 1.0715 0.6540 0.081 Uiso 1 4 calc R . .
H4B H 0.7975 1.0876 0.6945 0.081 Uiso 1 4 calc R . .
H4C H 0.5233 1.0950 0.7514 0.081 Uiso 1 4 calc R . .
C5 C 0.1297(9) 0.8318(3) 0.5651(2) 0.0380(9) Uani 1 4 d . . .
C6 C 0.0129(12) 0.6358(3) 0.5371(3) 0.0595(12) Uani 1 4 d . . .
H6A H 0.0515 0.5703 0.5564 0.089 Uiso 1 4 calc R . .
H6B H 0.0802 0.6434 0.4818 0.089 Uiso 1 4 calc R . .
H6C H -0.2087 0.6497 0.5336 0.089 Uiso 1 4 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C5 1.748(4) . ?
S1 C6 1.801(4) . ?
S2 C5 1.651(4) . ?
O1 C2 1.210(5) . ?
N1 C3 1.285(5) . ?
N1 N2 1.372(4) . ?
N2 C5 1.360(5) . ?
N2 H2A 0.8600 . ?
C1 C2 1.502(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.503(5) . ?
C3 C4 1.480(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21183638
