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#$Date: 2017-11-23 18:59:45 +0200 (Thu, 23 Nov 2017) $
#$Revision: 203505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/03/2310338.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2310338
loop_
_publ_author_name
'Bang, W. B.'
'Carpenter, G. B.'
_publ_section_title
;
 The Crystal Structure of Boron Trifluoride Dihydrate
;
_journal_coden_ASTM              ACCRA9
_journal_issue                   6
_journal_name_full               'Acta Crystallographica'
_journal_page_first              742
_journal_page_last               745
_journal_paper_doi               10.1107/s0365110x64001815
_journal_volume                  17
_journal_year                    1964
_chemical_formula_sum            'B F3 H4 O2'
_chemical_name_systematic        'B F3 (H2 O)2'
_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                 90.45
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.606
_cell_length_b                   7.438
_cell_length_c                   8.683
_cell_volume                     362.048
_cod_data_source_file            Bang_ACCRA9_1964_941.cif
_cod_data_source_block           H4B1F3O2
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-23
;
_cod_original_cell_volume        362.0476
_cod_original_formula_sum        'H4 B1 F3 O2'
_cod_database_code               2310338
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
_atom_site_attached_hydrogens
B1 B+3 0.2439 0.1845 0.4262 1 0.0 0
F1 F-1 0.2656 0.0651 0.3069 1 0.0 0
F2 F-1 0.2651 0.1134 0.5676 1 0.0 0
F3 F-1 0.4026 0.3279 0.403 1 0.0 0
O1 O-2 0.991 0.2703 0.414 1 0.0 2
O2 O-2 0.7472 0.3168 0.6642 1 0.0 2
