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#$Date: 2025-08-18 17:33:07 +0200 (Mon, 18 Aug 2025) $
#$Revision: 301779 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/54/17/1541741.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_1541741
loop_
_publ_author_name
'Seiler, O.'
'Buggisch, N.'
'Bertermann, R.'
'Burschka, C.'
'Tacke, R.'
'Penka, M.'
'Tebbe, D.'
_publ_section_title
;
 Hexacoordinate silicon(IV) complexes containing thiocyanato-N ligands -
 syntheses, structural characterization and computational studies
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1403
_journal_page_last               1411
_journal_volume                  629
_journal_year                    2003
_chemical_formula_sum            'C4 N4 S4 Si'
_chemical_name_systematic        'Si (N C S)4'
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   15.028
_cell_length_b                   15.028
_cell_length_c                   18.634
_cell_volume                     4208.317
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Seiler_ZAACAB_2003_446.cif
_cod_data_source_block           C4N4S4Si1
_cod_original_formula_sum        'C4 N4 S4 Si1'
_cod_database_code               1541741
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+3/4,x+1/4,z+1/4
-x+1/2,-y,z+1/2
y+3/4,-x+3/4,z+3/4
-x,-y,-z
y-3/4,-x-1/4,-z-1/4
x-1/2,y,-z-1/2
-y-3/4,x-3/4,-z-3/4
x+1/2,y+1/2,z+1/2
-y+5/4,x+3/4,z+3/4
-x+1,-y+1/2,z+1
y+5/4,-x+5/4,z+5/4
-x+1/2,-y+1/2,-z+1/2
y-1/4,-x+1/4,-z+1/4
x,y+1/2,-z
-y-1/4,x-1/4,-z-1/4
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
S2 S-2 0.22447 -0.0128 0.32276 1 0.0
C1 C+4 0.37927 0.23288 0.10641 1 0.0
S4 S-2 0.55303 -0.11946 0.04908 1 0.0
N4 N-3 0.48831 0.00903 0.13928 1 0.0
Si1 Si+4 0.44671 0.0895 0.1916 1 0.0
S3 S-2 0.66408 0.20902 0.31882 1 0.0
S1 S-2 0.34597 0.3143 0.06204 1 0.0
N1 N-3 0.40461 0.17105 0.13982 1 0.0
N2 N-3 0.36627 0.04791 0.24436 1 0.0
C2 C+4 0.30468 0.02219 0.27801 1 0.0
C3 C+4 0.58691 0.16475 0.27592 1 0.0
C4 C+4 0.51597 -0.04608 0.09981 1 0.0
N3 N-3 0.52787 0.13212 0.243 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 81032
