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#$Date: 2025-08-18 17:14:33 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301778 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/52/1535283.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_1535283
loop_
_publ_author_name
'Bjornevag, S.V.'
'Hauge, S.'
_publ_section_title
;
 Preparation and crystal structures of
 cis-dichlorobis-(thiourea)selenium(II) and
 cis-dibromobis(thiourea)selenium(II)
;
_journal_name_full
'Acta Chemica Scandinavica, Series A: (28,1974-)'
_journal_page_first              235
_journal_page_last               240
_journal_volume                  37
_journal_year                    1983
_chemical_formula_sum            'C2 H8 Br2 N4 S2 Se'
_chemical_name_systematic        'Se (S C (N H2)2)2 Br2'
_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                 125.1
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.731
_cell_length_b                   16.868
_cell_length_c                   8.777
_cell_volume                     1057.564
_citation_journal_id_ASTM        ACAPCT
_cod_data_source_file            Bjornevag_ACAPCT_1983_225.cif
_cod_data_source_block           C2H8Br2N4S2Se1
_cod_depositor_comments
;
 The coordinates of the atom H8 were changed from
 (0.0483, 0.2807, 0.2298) to (0.4283, 0.2807, 0.2298)
 after consulting the original publication since the
 original value produced hydrogen atoms in strange
 locations. This discrepancy regarding the coordinates
 seems to be present in the original publication as well,
 however, the same publication also states that all hydrogen
 atoms were placed at a fixed distance of 0.87 A from the
 nitrogen atom. Since changing the x coordinate from 0.0483
 to 0.4283 results in the desired bond length and angles
 the original value most likely originates from a typo.

 Antanas Vaitkus,
 2016-09-07
;
_cod_original_formula_sum        'C2 H8 Br2 N4 S2 Se1'
_cod_database_code               1535283
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
C1 C+4 0.2542 -0.0288 0.0348 1 0.0
H3 H+1 0.2177 -0.1267 -0.0875 1 0.0
H5 H+1 0.0385 0.3817 0.0596 1 0.0
S2 S-2 0.1501 0.1899 0.21 1 0.0
Se1 Se+2 0.4037 0.12694 0.2782 1 0.0
N2 N-3 0.2383 -0.0765 -0.0913 1 0.0
H7 H+1 0.3378 0.3602 0.1512 1 0.0
C2 C+4 0.1761 0.2874 0.1529 1 0.0
H2 H+1 0.2608 -0.0185 0.2562 1 0.0
S1 S-2 0.294 0.0714 0.0081 1 0.0
N1 N-3 0.243 -0.0518 0.1718 1 0.0
H4 H+1 0.2494 -0.0585 -0.1774 1 0.0
Br2 Br-1 0.7018 0.23394 0.6566 1 0.0
N3 N-3 0.0324 0.3332 0.0896 1 0.0
H8 H+1 0.4283 0.2807 0.2298 1 0.0
H1 H+1 0.2219 -0.1016 0.1795 1 0.0
H6 H+1 -0.0684 0.3166 0.0776 1 0.0
Br1 Br-1 0.7498 0.00176 0.4467 1 0.0
N4 N-3 0.3314 0.3118 0.1814 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139047066
