##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Journal  #
# of Applied Crystallography. It has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
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# are given in the paper "The Crystallographic Information File (CIF):       #
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# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary may be obtained from        #
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#                                                                            #
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data_bpba
_journal_date_recd_electronic     2004-10-28
_journal_date_accepted     2005-05-18
_journal_name_full     'Journal of Applied Crystallography'
_journal_year     2005
_journal_volume     38
_journal_issue      4
_journal_page_first     632
_journal_page_last     638
_journal_paper_category     FA
_journal_coeditor_code     AJ5037
_publ_contact_author_name
;
'Nattamai S. P. Bhuvanesh' & 'Joseph H. Reibenspies'
;
_publ_contact_author_address
;
      Department of Chemistry
 Texas A & M University
 P. O. Box. 30012
      College Station, TX 77842-3012
      USA
;
_publ_contact_author_email     'nbhuv@tamu.edu'
_publ_contact_author_fax     '979 845 8184'
_publ_contact_author_phone     '979 845 8290'
_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
    _publ_author_address
    'Nattamai S. P. Bhuvanesh'
;     Department of Chemistry
 Texas A & M University
 P. O. Box. 30012
      College Station, TX 77842-3012
      USA
;
    'Joseph H. Reibenspies'
;     Department of Chemistry
 Texas A & M University
 P. O. Box. 30012
      College Station, TX 77842-3012
      USA
;
    'Peter L. Lee'
;     Advanced Photon Source
 Argonne National Laboratory
 Argonne, Illinois 60439
 USA
;
    'Yuegang Zhang'
;     Advanced Photon Source
 Argonne National Laboratory
 Argonne, Illinois 60439
 USA
;
data_3BPBA
_chemical_name_systematic
;
3-borophenylboronic acid
;
_chemical_name_common     ?
_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_analytical     ?
_chemical_formula_iupac     'Br (C6 H4) B (O H)2'
_chemical_formula_weight     200.83
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_space_group_name_Hall     '-P_2ybc'
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
_cell_special_details
; ?
;
_exptl_crystal_density_diffrn     1.70
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     ?
_exptl_absorpt_coefficient_mu     35.0
_exptl_absorpt_correction_type     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     295
loop_
    _diffrn_radiation_type
    _diffrn_radiation_wavelength
    synchrotron 0.619383
_diffrn_radiation_monochromator     'PSL Si(111)'
_diffrn_measurement_device_type     '1-BM'
_refine_special_details
; ?
;
_refine_ls_structure_factor_coef     ?
_refine_ls_matrix_type     ?
_refine_ls_goodness_of_fit_all     ?
_refine_ls_restrained_S_all     ?
_refine_ls_restrained_S_obs     ?
_refine_ls_number_parameters     30
_refine_ls_number_restraints     ?
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     noref
_refine_ls_weighting_scheme     ?
_refine_ls_shift/su_max     .01
_refine_ls_shift/su_mean     ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'MAR'
_computing_cell_refinement     'CRYSFIRE, CHEKCELL'
_computing_data_reduction     'FIT-2D'
_computing_structure_solution     'DASH & FOX'
_computing_structure_refinement     'TOPAS'
_computing_molecular_graphics     'DIAMOND'
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
_geom_special_details     ?
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_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    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 ?
data_T4BPB
_chemical_name_systematic
;
Tris(4-bromophenyl)boroxine
;
_chemical_name_common     ?
_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_analytical     ?
_chemical_formula_iupac     'Br (C6 H4)3 (B O)3'
_chemical_formula_weight     548.31
_chemical_melting_point     ?
_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
_cell_special_details
; ?
;
_exptl_crystal_density_diffrn     1.80
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     ?
_exptl_absorpt_coefficient_mu     41.8
_exptl_absorpt_correction_type     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     295
loop_
    _diffrn_radiation_type
    _diffrn_radiation_wavelength
    synchrotron 0.619383
_diffrn_radiation_monochromator     'PSL Si(111)'
_diffrn_measurement_device_type     '1-BM'
_refine_special_details
; ?
;
_refine_ls_structure_factor_coef     ?
_refine_ls_matrix_type     ?
_refine_ls_goodness_of_fit_all     ?
_refine_ls_restrained_S_all     ?
_refine_ls_restrained_S_obs     ?
_refine_ls_number_parameters     29
_refine_ls_number_restraints     ?
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     noref
_refine_ls_weighting_scheme     ?
_refine_ls_shift/su_max     .01
_refine_ls_shift/su_mean     ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'MAR'
_computing_cell_refinement     'CRYSFIRE, CHEKCELL'
_computing_data_reduction     'FIT-2D'
_computing_structure_solution     'DASH & FOX'
_computing_structure_refinement     'TOPAS'
_computing_molecular_graphics     'DIAMOND'
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
_geom_special_details     ?
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 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O28 B2 O18 . . 122.19 ?
    O28 B2 C3 . . 118.4 ?
    O18 B2 C3 . . 119.37 ?
    C8 C3 C4 . . 120.03 ?
    C8 C3 B2 . . 120.57 ?
    C4 C3 B2 . . 119.38 ?
    C5 C4 C3 . . 119.85 ?
    C6 C5 C4 . . 120.02 ?
    C5 C6 C9 . . 119.96 ?
    C5 C6 Br7 . . 120.01 ?
    C9 C6 Br7 . . 120.03 ?
    C9 C8 C3 . . 119.93 ?
    C8 C9 C6 . . 120.21 ?
    O28 B10 O19 . . 121.11 ?
    O28 B10 C11 . . 118.86 ?
    O19 B10 C11 . . 120.02 ?
    C16 C11 C12 . . 119.95 ?
    C16 C11 B10 . . 120.02 ?
    C12 C11 B10 . . 120.03 ?
    C13 C12 C11 . . 120.03 ?
    C14 C13 C12 . . 120.03 ?
    C13 C14 C17 . . 120.03 ?
    C17 C16 C11 . . 119.99 ?
    C16 C17 C14 . . 120.19 ?
    B20 O18 B2 . . 133.29 ?
    B10 O19 B20 . . 132.34 ?
    O18 B20 O19 . . 98.25 ?
    C22 C21 C26 . . 119.42 ?
    C23 C22 C21 . . 119.7 ?
    C24 C23 C22 . . 120.22 ?
    C23 C24 C27 . . 120.07 ?
    C23 C24 Br25 . . 120.58 ?
    C27 C24 Br25 . . 118.35 ?
    C27 C26 C21 . . 120.51 ?
    C26 C27 C24 . . 118.02 ?
    B2 O28 B10 . . 112.09 ?
