#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:33:07 +0200 (Mon, 18 Aug 2025) $
#$Revision: 301779 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/54/17/1541773.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_1541773
loop_
_publ_author_name
'Jaeschke, T.'
'Jansen, M.'
_publ_section_title
;
 Synthesis, crystal structure and spectroscopic characterization of the
 borazine derivatives (B (C H2 (Si Cl3)) N H)3 and (B (C H2 (Si Cl2 C H3))
 N H)3
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              239
_journal_page_last               243
_journal_volume                  630
_journal_year                    2004
_chemical_formula_sum            'C6 H18 B3 Cl6 N3 Si3'
_chemical_name_systematic        '(B (C H2 (Si Cl2 C H3)) N H)3'
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   17.138
_cell_length_b                   17.138
_cell_length_c                   12.587
_cell_volume                     3201.645
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Jaeschke_ZAACAB_2004_534.cif
_cod_data_source_block           C6H18B3Cl6N3Si3
_cod_database_code               1541773
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z+1/2
x,x-y,z+1/2
-x+y,y,z+1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-y+2/3,-x+1/3,z+5/6
x+2/3,x-y+1/3,z+5/6
-x+y+2/3,y+1/3,z+5/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-y+1/3,-x+2/3,z+7/6
x+1/3,x-y+2/3,z+7/6
-x+y+1/3,y+2/3,z+7/6
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
Cl1 Cl 0.31701 0.9699 0.84643 1 0.0
H1 H -0.0084 0.8646 0.6985 1 0.0
N1 N -0.00527 0.91629 0.69937 1 0.0
B1 B 0.08212 0.99488 0.70006 1 0.0
H2 H 0.2199 0.0421 0.673 1 0.0
Cl2 Cl 0.10489 0.86785 0.91299 1 0.0
H4 H 0.2427 0.0742 0.9991 1 0.0
H6 H 0.2746 0.1366 0.8986 1 0.0
H3 H 0.1628 0.9367 0.6689 1 0.0
C2 C 0.2263 0.0825 0.9288 1 0.0
H5 H 0.1728 0.0872 0.9321 1 0.0
Si1 Si 0.20448 0.98366 0.84404 1 0.0
C1 C 0.17141 0.98953 0.70733 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 5246868
