###############################################################################
# Gajhede, M.;Larsen, S.;Rettrup, S. (1986)
# Acta Crystallographica B (39,1983-) 42, 545-552
# Electron density of orthoboric acid determined by X-ray diffraction at 105 \
# K and ab initio calculations
# 
# CIF by ICSD-for-WWW,  Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################

data_61354-ICSD
_database_code_ICSD                61354
_audit_creation_date               1987-03-16
_chemical_name_systematic
'Boric acid'
_chemical_formula_structural       
'B (O H)3'
_chemical_formula_sum              
'H3 B1 O3'
_publ_section_title                
'H3 B1 O3'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica B (39,1983-)' 1986 42 545 552 ASBSDK
loop_
_publ_author_name
Gajhede, M.;Larsen, S.;Rettrup, S.
_cell_length_a                     7.0187(14)
_cell_length_b                     7.035(2)
_cell_length_c                     6.3472(12)
_cell_angle_alpha                  92.49(12)
_cell_angle_beta                   101.46(2)
_cell_angle_gamma                  119.76(2)
_cell_volume                       262.9001
_cell_formula_units_Z              4.000
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_refine_ls_R_factor_all            0.0424
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
 1 'x,y,z'
 2 '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
B3+     3.
O2-     -2.
H1+     1.
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
B1 B3+ 2 i 0.64860(12) 0.42643(12) 0.26043(16) 0. 1.
B2 B3+ 2 i 0.30896(12) 0.75819(11) 0.23916(15) 0. 1.
O1 O2- 2 i 0.42575(9) 0.30116(9) 0.26380(13) 0. 1.
O2 O2- 2 i 0.77240(9) 0.32667(8) 0.25093(12) 0. 1.
O3 O2- 2 i 0.74622(10) 0.65016(9) 0.26318(15) 0. 1.
O4 O2- 2 i 0.53521(9) 0.88525(9) 0.24894(13) 0. 1.
O5 O2- 2 i 0.21322(9) 0.53555(9) 0.24351(31) 0. 1.
O6 O2- 2 i 0.17963(9) 0.85396(9) 0.22843(13) 0. 1.
H1 H1+ 2 i 0.3606 0.3931 0.2662 0.02 1.
H2 H1+ 2 i 0.6848 0.1714 0.2582 0.02 1.
H3 H1+ 2 i 0.9012 0.7201 0.2542 0.02 1.
H4 H1+ 2 i 0.6106 0.8022 0.2631 0.02 1.
H5 H1+ 2 i 0.058 0.463 0.2513 0.02 1.
H6 H1+ 2 i 0.2619 1.013 0.2362 0.02 1.
#End of data_61354-ICSD

