data_2013259
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  i47
_journal_page_last  i49
_publ_section_title
;
A new polytype of orthoboric acid, H~3~BO~3~-3T
;
loop_
_publ_author_name
  'Shuvalov, Robert R.'
  'Burns, Peter C.'
_chemical_name_common  'orthoboric acid'
_chemical_formula_moiety  'H3 B O3'
_chemical_formula_sum  'B H3 O3'
_chemical_formula_iupac  'H3 B O3'
_chemical_formula_weight  61.83
_symmetry_cell_setting  Trigonal
_symmetry_space_group_name_H-M  'P 32'
_symmetry_space_group_name_Hall  'P 32'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z+2/3'
  '-x+y, -x, z+1/3'
_cell_length_a  7.0453(4)
_cell_length_b  7.0453(4)
_cell_length_c  9.5608(7)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  410.98(4)
_cell_formula_units_Z  6
_cell_measurement_temperature  297(2)
_exptl_crystal_density_diffrn  1.499
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  B1 0.1837(9) 0.6403(10) 0.2849(7) 0.0485(17) Uani d . 1 . . B
  B2 0.5180(5) 0.3069(5) 0.2964(5) 0.0277(9) Uani d . 1 . . B
  O1 0.0621(6) 0.7393(7) 0.2805(3) 0.0514(8) Uani d D 1 . . O
  O2 0.0864(6) 0.4195(5) 0.2808(3) 0.0467(7) Uani d D 1 . . O
  O3 0.4090(5) 0.7650(6) 0.2869(3) 0.0441(8) Uani d D 1 . . O
  O4 0.6437(6) 0.2103(5) 0.2929(2) 0.0413(7) Uani d D 1 . . O
  O5 0.2950(6) 0.1832(6) 0.2998(3) 0.0506(8) Uani d D 1 . . O
  O6 0.6136(7) 0.5294(6) 0.2904(3) 0.0464(8) Uani d D 1 . . O
  H1 0.133(4) 0.877(3) 0.316(3) 0.015(7) Uiso d D 1 . . H
  H2 -0.057(3) 0.361(5) 0.311(3) 0.013(7) Uiso d D 1 . . H
  H3 0.483(4) 0.695(4) 0.311(3) 0.022(7) Uiso d D 1 . . H
  H4 0.565(5) 0.077(4) 0.333(3) 0.048(10) Uiso d D 1 . . H
  H5 0.243(5) 0.274(4) 0.324(3) 0.027(8) Uiso d D 1 . . H
  H6 0.755(3) 0.602(4) 0.318(3) 0.027(8) Uiso d D 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  B1 0.045(3) 0.056(3) 0.050(3) 0.029(2) -0.0005(16) -0.002(2)
  B2 0.0144(12) 0.0177(14) 0.053(3) 0.0093(11) 0.0007(10) 0.0015(11)
  O1 0.0246(14) 0.0384(18) 0.097(2) 0.0198(14) -0.0021(15) -0.0049(16)
  O2 0.0263(15) 0.0278(14) 0.0859(19) 0.0133(13) -0.0038(16) -0.0024(14)
  O3 0.0233(12) 0.0254(14) 0.082(2) 0.0108(12) -0.0006(14) -0.0032(14)
  O4 0.0279(16) 0.0249(15) 0.072(2) 0.0138(14) -0.0007(13) -0.0025(12)
  O5 0.0284(14) 0.0379(18) 0.0902(19) 0.0201(13) -0.0026(15) 0.0010(16)
  O6 0.0307(19) 0.0325(15) 0.0772(18) 0.0167(13) 0.0070(15) 0.0080(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  B1 O1 . 1.349(5) yes
  B1 O2 . 1.350(6) yes
  B1 O3 . 1.377(6) yes
  B2 O4 . 1.361(4) yes
  B2 O5 . 1.364(4) yes
  B2 O6 . 1.363(5) yes
  O1 H1 . 0.91(2) no
  O2 H2 . 0.93(2) no
  O3 H3 . 0.91(2) no
  O4 H4 . 0.90(2) no
  O5 H5 . 0.91(2) no
  O6 H6 . 0.91(2) no