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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/13/7221305.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_7221305
loop_
_publ_author_name
'Romano, R.M.'
'Della Vedova, C.O.'
'Boese, R.'
'Hildebrandt, P.'
_publ_section_title
;
 Structural and spectroscopic characterization of Cl C (O) S N S O. A
 theoretical and experimental study
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              2551
_journal_page_last               2557
_journal_volume                  1
_journal_year                    1999
_chemical_formula_sum            'C Cl N O2 S2'
_chemical_name_systematic        'Cl (C O) S N S O'
_space_group_IT_number           29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.89
_cell_length_b                   7.286
_cell_length_c                   5.172
_cell_volume                     523.420
_citation_journal_id_ASTM        PPCPFQ
_cod_data_source_file            Romano_PPCPFQ_1999_100.cif
_cod_data_source_block           C1Cl1N1O2S2
_cod_original_cell_volume        523.4196
_cod_original_formula_sum        'C1 Cl1 N1 O2 S2'
_cod_database_code               7221305
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
-x+1/2,y,z+1/2
x+1/2,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 O-2 0.5367 0.1455 -0.068 1 0.0
O2 O-2 0.6845 0.4698 0.7594 1 0.0
S1 S+2 0.6482 0.1462 0.3516 1 0.0
S2 S+4 0.616 0.515 0.5565 1 0.0
C1 C+2 0.5947 0.0782 0.0704 1 0.0
N1 N-3 0.5945 0.3686 0.3514 1 0.0
Cl1 Cl-1 0.6439 0.8572 0.0161 1 0.0
