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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2300001.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_2300001
_journal_name_full  'Journal of Applied Crystallography'
_journal_year  2005
_journal_volume  38
_journal_page_first  632
_journal_page_last  638
_publ_section_title
;
A Novel strategy for ab-initio structure determination using micro-powder
X-ray diffraction: Structure solution and refinement of 3-bromophenylboronic
acid and tris(4-bromophenyl)boroxine
;
loop_
_publ_author_name
  'Nattamai S. P. Bhuvanesh'
  'Joseph H. Reibenspies'
  'Peter L. Lee'
  'Yuegang Zhang'
_chemical_formula_moiety  'H12 O3 B3 C18 Br3'
_chemical_formula_sum  'C18 H12 B3 Br3 O3'
_chemical_formula_structural  '(Br (C6 H4) B O)3'
_chemical_formula_iupac  'Br (C6 H4)3 (B O)3'
_chemical_formula_weight  548.31
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  '-P_2ac_2n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, y+1/2, -z'
  '-x, -y, -z'
  'x+1/2, y, -z+1/2'
  '-x+1/2, y+1/2, z+1/2'
  'x, -y+1/2, z'
_cell_length_a  18.9289(6)
_cell_length_b  21.8872(6)
_cell_length_c  4.8842(2)
_cell_angle_alpha  90.000
_cell_angle_beta  90.000
_cell_angle_gamma  90.000
_cell_volume  2023.50(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.80
_diffrn_ambient_temperature  295
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
  B2 0.4237 0.3011 0.4344 1 Biso 0.500 B
  C3 0.4026 0.3650 0.5399 1 Biso 0.500 C
  C4 0.3535 0.3699 0.7503 1 Biso 0.500 C
  C5 0.3349 0.4270 0.8492 1 Biso 0.500 C
  C6 0.3655 0.4790 0.7397 1 Biso 0.500 C
  Br7 0.3401 0.5572 0.8753 1 Biso 0.500 Br
  C8 0.4335 0.4171 0.4317 1 Biso 0.500 C
  C9 0.4147 0.4739 0.5309 1 Biso 0.500 C
  B10 0.4193 0.2014 0.4421 1 Biso 0.500 B
  C11 0.3934 0.1405 0.5651 1 Biso 0.500 C
  C12 0.3439 0.1406 0.7749 1 Biso 0.500 C
  C13 0.3207 0.0858 0.8855 1 Biso 0.500 C
  C14 0.3468 0.0310 0.7869 1 Biso 0.500 C
  Br15 0.3150 0.9560 0.9383 1 Biso 0.500 Br
  C16 0.4197 0.0856 0.4665 1 Biso 0.500 C
  C17 0.3965 0.0310 0.5769 1 Biso 0.500 C
  O18 0.4725 0.2962 0.2240 1 Biso 0.500 O
  O19 0.4686 0.2013 0.2338 1 Biso 0.500 O
  B20 0.5056 0.2480 0.1048 1 Biso 0.500 B
  C21 0.5654 0.2451 0.8908 1 Biso 0.500 C
  C22 0.5940 0.1883 0.8194 1 Biso 0.500 C
  C23 0.6476 0.1852 0.6273 1 Biso 0.500 C
  C24 0.6728 0.2378 0.5066 1 Biso 0.500 C
  Br25 0.7463 0.2341 0.2431 1 Biso 0.500 Br
  C26 0.5995 0.2986 0.8058 1 Biso 0.500 C
  C27 0.6531 0.2964 0.6136 1 Biso 0.500 C
  O28 0.3932 0.2538 0.5406 1 Biso 0.500 O
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
  B2 O28 . 1.295 ?
  B2 O18 . 1.386 ?
  B2 C3 . 1.543 ?
  C3 C8 . 1.386 ?
  C3 C4 . 1.389 ?
  C4 C5 . 1.386 ?
  C5 C6 . 1.385 ?
  C6 C9 . 1.386 ?
  C6 Br7 . 1.898 ?
  C8 C9 . 1.382 ?
  B10 O28 . 1.338 ?
  B10 O19 . 1.380 ?
  B10 C11 . 1.543 ?
  C11 C16 . 1.386 ?
  C11 C12 . 1.389 ?
  C12 C13 . 1.386 ?
  C13 C14 . 1.385 ?
  C14 C17 . 1.391 ?
  C16 C17 . 1.382 ?
  O18 B20 . 1.358 ?
  O19 B20 . 1.391 ?
  C21 C22 . 1.400 ?
  C21 C26 . 1.400 ?
  C22 C23 . 1.384 ?
  C23 C24 . 1.377 ?
  C24 C27 . 1.434 ?
  C24 Br25 . 1.897 ?
  C26 C27 . 1.384 ?