#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/97/1529764.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_1529764
loop_
_publ_author_name
'Chieh, C.'
'Cowell, H.'
_publ_section_title
;
 Synthesis and crystal structure of thiosemicarbazidedichloromercury(II)
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              3898
_journal_page_last               3900
_journal_volume                  55
_journal_year                    1977
_chemical_formula_sum            'C H5 Cl2 Hg N3 S'
_chemical_name_systematic        '(S (C N H2) N H N H2) Hg Cl2'
_space_group_IT_number           14
_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                 100.3
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.966
_cell_length_b                   6.817
_cell_length_c                   12.092
_cell_volume                     727.168
_citation_journal_id_ASTM        CJCHAG
_cod_data_source_file            Chieh_CJCHAG_1977_614.cif
_cod_data_source_block           C1H5Cl2Hg1N3S1
_cod_original_cell_volume        727.1675
_cod_original_formula_sum        'C1 H5 Cl2 Hg1 N3 S1'
_cod_database_code               1529764
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Hg1 Hg+2 0.144 -0.0109 0.17906 1 0.0
S1 S 0.2025 0.1461 0.0127 1 0.0
Cl2 Cl-1 0.0033 -0.0826 0.3219 1 0.0
C1 C+4 0.2985 -0.0378 -0.0431 1 0.0
N2 N-3 0.308 -0.2215 -0.0057 1 0.0
N3 N-3 0.2316 -0.296 0.0767 1 0.0
N1 N-3 0.3686 0.0052 -0.1278 1 0.0
Cl1 Cl-1 0.4236 0.0113 0.3196 1 0.0
