#------------------------------------------------------------------------------
#$Date: 2017-10-13 13:42:48 +0200 (vie 13 de oct de 2017) $
#$Revision: 201982 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/41/4504168.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_4504168
loop_
_publ_author_name
'Shimpi, Manishkumar R.'
'SeethaLekshmi, Nanappan'
'Pedireddi, Venkateswara Rao'
_publ_section_title
;
 Supramolecular Architecture in Some 4-Halophenylboronic Acids
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1958
_journal_paper_doi               10.1021/cg060863p
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C6 H6 B Br O2'
_chemical_formula_sum            'C6 H6 B Br O2'
_chemical_formula_weight         200.83
_chemical_name_common            '4-Bromophenylboronic acid'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.30(8)
_cell_angle_beta                 97.06(9)
_cell_angle_gamma                100.52(9)
_cell_formula_units_Z            2
_cell_length_a                   5.010(3)
_cell_length_b                   7.241(4)
_cell_length_c                   10.989(6)
_cell_measurement_temperature    133(2)
_cell_volume                     375.7(4)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX,CCD-area detector'
_diffrn_measurement_method       SMART
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1607
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    5.400
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1391P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                867
_reflns_number_total             1069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060863psi20061129_113458.cif
_cod_data_source_block           seetha75
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504168
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
Br1 Br 0.05890(19) 0.16618(10) 0.40396(7) 0.0920(5) Uani 1 1 d
O11 O 0.2299(8) 0.9110(5) 0.0854(4) 0.0465(10) Uani 1 1 d
H11 H 0.346(13) 0.881(10) 0.103(6) 0.045(19) Uiso 1 1 d
O12 O -0.2474(7) 0.8346(7) 0.0665(5) 0.0511(11) Uani 1 1 d
H12 H -0.234(13) 0.900(11) 0.032(7) 0.05(2) Uiso 1 1 d
B1 B 0.0004(11) 0.8032(9) 0.1122(6) 0.0406(13) Uani 1 1 d
C1 C 0.0136(10) 0.6482(7) 0.1874(5) 0.0410(12) Uani 1 1 d
C2 C 0.2437(12) 0.6579(9) 0.2754(6) 0.0566(15) Uani 1 1 d
H2 H 0.405(11) 0.761(9) 0.285(5) 0.053(15) Uiso 1 1 d
C3 C 0.2566(14) 0.5178(10) 0.3402(7) 0.0641(16) Uani 1 1 d
H3 H 0.392(15) 0.539(10) 0.405(7) 0.08(2) Uiso 1 1 d
C4 C 0.0377(14) 0.3626(8) 0.3174(6) 0.0579(15) Uani 1 1 d
C5 C -0.1936(15) 0.3454(8) 0.2321(7) 0.0630(16) Uani 1 1 d
H5 H -0.335(15) 0.246(11) 0.225(7) 0.08(2) Uiso 1 1 d
C6 C -0.2043(12) 0.4890(8) 0.1680(6) 0.0537(14) Uani 1 1 d
H6 H -0.362(13) 0.460(9) 0.097(6) 0.062(17) Uiso 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.1592(10) 0.0627(6) 0.0818(7) 0.0529(5) 0.0359(5) 0.0401(5)
O11 0.0340(19) 0.051(2) 0.070(3) 0.0412(19) 0.0139(17) 0.0133(16)
O12 0.038(2) 0.061(3) 0.074(3) 0.048(2) 0.0172(17) 0.0151(16)
B1 0.038(3) 0.041(3) 0.052(4) 0.023(3) 0.012(2) 0.014(2)
C1 0.047(3) 0.042(3) 0.043(3) 0.021(2) 0.017(2) 0.012(2)
C2 0.057(3) 0.055(4) 0.063(4) 0.037(3) 0.003(3) 0.006(3)
C3 0.073(4) 0.072(4) 0.063(4) 0.047(3) 0.007(3) 0.021(3)
C4 0.090(4) 0.046(3) 0.057(4) 0.031(3) 0.034(3) 0.028(3)
C5 0.079(4) 0.037(3) 0.077(5) 0.029(3) 0.013(3) 0.005(3)
C6 0.057(3) 0.042(3) 0.067(4) 0.029(3) 0.006(3) 0.005(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O12 B1 O11 116.8(6)
O12 B1 C1 120.1(5)
O11 B1 C1 123.1(5)
C2 C1 C6 116.7(5)
C2 C1 B1 122.1(5)
C6 C1 B1 121.2(5)
C3 C2 C1 121.9(6)
C4 C3 C2 119.4(6)
C5 C4 C3 121.2(6)
C5 C4 Br1 119.3(5)
C3 C4 Br1 119.4(5)
C4 C5 C6 118.7(6)
C5 C6 C1 122.1(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Br1 C4 1.895(6)
O11 B1 1.372(7)
O12 B1 1.359(7)
B1 C1 1.545(8)
C1 C2 1.391(8)
C1 C6 1.392(8)
C2 C3 1.373(9)
C3 C4 1.372(10)
C4 C5 1.365(10)
C5 C6 1.388(9)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 71906
