#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:14:33 +0200 (Mon, 18 Aug 2025) $
#$Revision: 301778 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/83/1538326.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_1538326
loop_
_publ_author_name
'Mootz, D.'
'Steffen, M.'
_publ_section_title
;
 Kristallstrukturen von Bortrifluorid und seinen 1:1-Verbindungen mit
 Wasser und Methanol, Hydroxo- und Methoxotrifluoroborsaeure
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              171
_journal_page_last               180
_journal_volume                  483
_journal_year                    1981
_chemical_formula_sum            'B F3 H2 O'
_chemical_name_systematic        'B F3 O H2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.8
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.641
_cell_length_b                   7.957
_cell_length_c                   7.864
_cell_volume                     476.450
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Mootz_ZAACAB_1981_272.cif
_cod_data_source_block           H2B1F3O1
_cod_original_cell_volume        476.4499
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'H2 B1 F3 O1'
_cod_database_code               1538326
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x-1/2,-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
H2 H+1 0.16 0.16 0.68 1 0.0
O1 O-2 0.2765 0.1424 0.565 1 0.0
F2 F-1 0.2497 0.4004 0.32 1 0.0
F1 F-1 0.4289 0.3831 0.7223 1 0.0
H1 H+1 0.25 0.09 0.45 1 0.0
B1 B+3 0.3707 0.3018 0.4803 1 0.0
F3 F-1 0.5062 0.2477 0.331 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139047390
