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#$Date: 2025-08-18 18:14:33 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301778 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/10/1531029.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_1531029
loop_
_publ_author_name
'Zvonkova, Z.V.'
'Zhdanov, G.S.'
_publ_section_title
;
 The crystal structure of rhodonides. 3. The x-ray analysis of the
 crystals Ba (S C N)2 (H2 O)2
;
_journal_name_full               'Zhurnal Fizicheskoi Khimii'
_journal_page_first              1345
_journal_page_last               1349
_journal_volume                  24
_journal_year                    1950
_chemical_formula_sum            'C2 H4 Ba N2 O2 S2'
_chemical_name_systematic        'Ba (S C N)2 (H2 O)2'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.5
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.98
_cell_length_b                   4.26
_cell_length_c                   13.26
_cell_volume                     873.920
_citation_journal_id_ASTM        ZFKHA9
_cod_data_source_file            Zvonkova_ZFKHA9_1950_1952.cif
_cod_data_source_block           C2H4Ba1N2O2S2
_cod_original_cell_volume        873.9197
_cod_original_formula_sum        'C2 H4 Ba1 N2 O2 S2'
_cod_database_code               1531029
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,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
_atom_site_attached_hydrogens
S2 S-2 0.33325 0 0.086 1 0.0 0
N1 N-3 0.659 0 0.416 1 0.0 0
C1 C+4 0.341 0 0.492 1 0.0 0
C2 C+4 0.43 0 0.147 1 0.0 0
N2 N-3 0.506 0 0.194 1 0.0 0
O2 O-2 0.085 0 0.05 1 0.0 2
S1 S-2 0.3406 0 0.372 1 0.0 0
O1 O-2 0.995 0 0.38 1 0.0 2
Ba1 Ba+2 0.12495 0 0.271 1 0.0 0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168302554
