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#$Date: 2018-08-30 16:31:50 +0200 (jue 30 de ago de 2018) $
#$Revision: 210238 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/14/8101431.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_8101431
loop_
_publ_author_name
'Rabe, Susanne'
'Müller, Ulrich'
_publ_section_title
;
 Crystal structure of 4,5-dichloro-1,2,3-dithiazolium chloride,
 [C₂NS₂Cl₂]Cl
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              68
_journal_page_last               68
_journal_paper_doi               10.1515/ncrs-1999-0137
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         '[C~2~ N S~2~ Cl~2~]^+^Cl^-^'
_chemical_formula_structural     '[C~2~ N S~2~ Cl~2~]^+^Cl^-^'
_chemical_formula_sum            'C2 Cl3 N S2'
_chemical_formula_weight         208.50
_chemical_name_systematic        4,5-dichloro-1,2,3-dithiazolium
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9528(8)
_cell_length_b                   10.224(3)
_cell_length_c                   10.975(3)
_cell_measurement_temperature    193(2)
_cell_volume                     667.7(3)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    2.074
_refine_ls_R_factor_obs          0.0244
_refine_ls_wR_factor_obs         0.0601
_cod_depositor_comments
;
 Updating bibliography and adding the _chemical_name_systematic data item.

 Antanas Vaitkus,
 2018-08-30

 Correcting the x coordinate of atom 'C5' by changing it from '0.2979(6)'
 to '0.1979(6)'. The change resulted in the molecule regaining proper bond
 lengths as described in the original CIF file. It should be noted that
 the original publication contains the same erroneous coordinates.

 Antanas Vaitkus,
 2018-08-30
;
_cod_database_code               8101431
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0215(4) 0.0172(4) 0.0271(5) -0.0008(4) -0.0026(4) 0.0006(4)
S2 0.0216(4) 0.0175(4) 0.0290(5) -0.0003(4) -0.0045(4) -0.0007(4)
Cl1 0.0216(5) 0.0293(5) 0.0349(5) -0.0070(4) -0.0042(4) -0.0040(4)
Cl2 0.0427(6) 0.0174(4) 0.0459(7) 0.0025(4) -0.0012(6) -0.0069(4)
Cl3 0.0221(5) 0.0199(4) 0.0286(5) -0.0012(4) -0.0022(4) 0.0022(4)
N3 0.0292(17) 0.0140(14) 0.0289(17) 0.0012(13) -0.0002(16) 0.0001(14)
C4 0.0240(19) 0.0152(17) 0.029(2) -0.0005(17) 0.0047(18) -0.0019(15)
C5 0.0185(18) 0.0228(18) 0.0215(17) -0.0030(17) 0.0034(17) -0.0027(15)
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.27646(15) 0.16258(9) 0.32739(9) 0.0219(2) Uani 1 d . . .
S2 S 0.54681(16) 0.12542(8) 0.43498(9) 0.0227(2) Uani 1 d . . .
Cl1 Cl -0.03692(16) -0.03832(9) 0.24994(9) 0.0286(3) Uani 1 d . . .
Cl2 Cl 0.28543(18) -0.24336(9) 0.39970(10) 0.0353(3) Uani 1 d . . .
Cl3 Cl 0.51813(15) -0.08848(8) 0.09915(8) 0.0235(2) Uani 1 d . . .
N3 N 0.5117(6) -0.0304(3) 0.4470(3) 0.0241(7) Uani 1 d . . .
C4 C 0.3386(6) -0.0793(3) 0.3906(4) 0.0227(8) Uani 1 d . . .
C5 C 0.1979(6) 0.0054(4) 0.3248(3) 0.0209(8) Uani 1 d . . .
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 1.674(4) . ?
S1 S2 2.032(1) . ?
S2 N3 1.611(3) . ?
Cl1 C5 1.681(4) . ?
Cl2 C4 1.709(4) . ?
N3 C4 1.301(5) . ?
C4 C5 1.405(5) . ?
Cl3 S1 2.936(1) 64503 ?
Cl3 S2 2.973(1) 64503 ?
