#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2300000.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_2300000 _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 ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' _[local]_cod_cif_authors_sg_Hall -P_2ybc loop_ _publ_author_name 'Nattamai S. P. Bhuvanesh' 'Joseph H. Reibenspies' 'Peter L. Lee' 'Yuegang Zhang' _chemical_formula_moiety 'H6 O2 B C6 Br' _chemical_formula_sum 'C6 H6 B Br O2' _chemical_formula_structural 'Br (C6 H4) B (O H)2' _chemical_formula_iupac 'Br (C6 H4) B (O H)2' _chemical_formula_weight 200.83 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, -y+1/2, z+1/2' 'x, y, z' '-x, -y, -z' '-x, y+1/2, -z+1/2' _cell_length_a 15.7797(4) _cell_length_b 5.3085(2) _cell_length_c 9.3757(3) _cell_angle_alpha 90.000 _cell_angle_beta 93.357(3) _cell_angle_gamma 90.000 _cell_volume 784.02(4) _cell_formula_units_Z 4 _cell_measurement_temperature 295 _exptl_crystal_density_diffrn 1.70 _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 Br1 0.0792 0.3131 0.6898 1.000 Biso 1 Br C1 0.3173 0.3635 0.5232 1.000 Biso 1 C C2 0.2487 0.3112 0.6049 1.000 Biso 1 C C3 0.1740 0.4509 0.5983 1.000 Biso 1 C C4 0.1693 0.6581 0.5073 1.000 Biso 1 C C5 0.2337 0.7265 0.4197 1.000 Biso 1 C C6 0.3049 0.5794 0.4307 1.000 Biso 1 C B1 0.3991 0.2070 0.5288 1.000 Biso 1 B O1 0.4279 0.1123 0.6588 1.000 Biso 1 O O2 0.4464 0.1663 0.4128 1.000 Biso 1 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 Br1 C3 . 1.913 ? C3 C2 . 1.391 ? C3 C4 . 1.391 ? C2 C1 . 1.390 ? C1 C6 . 1.444 ? C1 B1 . 1.533 ? B1 O1 . 1.371 ? B1 O2 . 1.372 ? C4 C5 . 1.392 ? C5 C6 . 1.367 ? _cod_database_code 2300000