#------------------------------------------------------------------------------
#$Date: 2017-10-13 12:16:50 +0200 (vie 13 de oct de 2017) $
#$Revision: 201980 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/00/2300000.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_2300000
loop_
_publ_author_name
'Nattamai S. P. Bhuvanesh'
'Joseph H. Reibenspies'
'Peter L. Lee'
'Yuegang Zhang'
_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
;
_journal_issue                   4
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              632
_journal_page_last               638
_journal_paper_doi               10.1107/S0021889805015827
_journal_volume                  38
_journal_year                    2005
_chemical_formula_iupac          'Br (C6 H4) B (O H)2'
_chemical_formula_moiety         'H6 O2 B C6 Br'
_chemical_formula_structural     'Br (C6 H4) B (O H)2'
_chemical_formula_sum            'C6 H6 B Br O2'
_chemical_formula_weight         200.83
_chemical_name_systematic
;
3-borophenylboronic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 93.357(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   15.7797(4)
_cell_length_b                   5.3085(2)
_cell_length_c                   9.3757(3)
_cell_measurement_temperature    295
_cell_volume                     784.02(4)
_computing_cell_refinement       'CRYSFIRE, CHEKCELL'
_computing_data_collection       MAR
_computing_data_reduction        FIT-2D
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  TOPAS
_computing_structure_solution    'DASH & FOX'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  1-BM
_diffrn_radiation_monochromator  'PSL Si(111)'
_exptl_absorpt_coefficient_mu    35.0
_exptl_crystal_density_diffrn    1.70
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     30
_refine_ls_shift/su_max          .01
_cod_data_source_file            aj5037.cif
_cod_data_source_block           3BPBA
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27
;
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2300000
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'
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
_atom_site_attached_hydrogens
Br1 0.0792 0.3131 0.6898 1.000 Biso 1 Br 0
C1 0.3173 0.3635 0.5232 1.000 Biso 1 C 0
C2 0.2487 0.3112 0.6049 1.000 Biso 1 C 1
C3 0.1740 0.4509 0.5983 1.000 Biso 1 C 0
C4 0.1693 0.6581 0.5073 1.000 Biso 1 C 1
C5 0.2337 0.7265 0.4197 1.000 Biso 1 C 1
C6 0.3049 0.5794 0.4307 1.000 Biso 1 C 1
B1 0.3991 0.2070 0.5288 1.000 Biso 1 B 0
O1 0.4279 0.1123 0.6588 1.000 Biso 1 O 1
O2 0.4464 0.1663 0.4128 1.000 Biso 1 O 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br 0.059 1.959 'Obtained from FPRIME incorporated in WINGX'
O O 0.008 0.004 'Obtained from FPRIME incorporated in WINGX'
C C 0.002 0.001 'Obtained from FPRIME incorporated in WINGX'
B B 0.001 0.000 'Obtained from FPRIME incorporated in WINGX'
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
synchrotron 0.619383
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 C3 C4 117.61
C2 C3 Br1 117.33
C4 C3 Br1 124.22
C3 C2 C1 123.65
C2 C1 C6 114.02
C2 C1 B1 123.64
C6 C1 B1 122.34
O1 B1 O2 118.66
O1 B1 C1 117.62
O2 B1 C1 123.66
C3 C4 C5 123.61
C6 C5 C4 115.58
C5 C6 C1 125.5
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 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 2016070
