#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012367.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_2012367
loop_
_publ_author_name
'Fronczek, Frank R.'
'St. Luce, Nadia N.'
'Strongin, Robert M.'
_publ_section_title
;
Space-group revision for 4-formylphenylboronic acid
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1423
_journal_page_last               1425
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C7 H7 B O3'
_chemical_formula_moiety         'C7 H7 B O3'
_chemical_formula_sum            'C7 H7 B O3'
_chemical_formula_weight         149.94
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 119.071(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1238(3)
_cell_length_b                   9.8718(3)
_cell_length_c                   7.1988(2)
_cell_measurement_temperature    120
_cell_volume                     690.92(3)
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    1.441
_[local]_cod_cif_authors_sg_H-M  'C c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012367
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 .40379(15) .06712(11) .7216(3) .0272(3) Uani d . 1 . . O
O2 .37961(12) .79497(11) .6533(2) .0201(3) Uani d . 1 . . O
H2O .390(3) .882(3) .664(4) .030 Uiso d . 1 . . H
O3 .61978(12) .80567(12) .8461(2) .0211(3) Uani d . 1 . . O
H3O .694(3) .765(3) .919(4) .032 Uiso d . 1 . . H
B1 .5035(2) .72881(13) .7509(4) .0157(3) Uani d . 1 . . B
C1 .5029(2) .56955(10) .7475(3) .0145(2) Uani d . 1 . . C
C2 .61997(15) .49629(15) .7820(3) .0166(3) Uani d . 1 . . C
H2 .7007 .5436 .8061 .020 Uiso calc R 1 . . H
C3 .61955(16) .35504(14) .7813(3) .0170(3) Uani d . 1 . . C
H3 .6993 .3066 .8039 .020 Uiso calc R 1 . . H
C4 .5014(2) .28490(12) .7473(4) .0163(2) Uani d . 1 . . C
C5 .38315(15) .35606(15) .7117(2) .0166(3) Uani d . 1 . . C
H5 .3027 .3085 .6882 .020 Uiso calc R 1 . . H
C6 .38449(15) .49707(15) .7111(3) .0160(3) Uani d . 1 . . C
H6 .3040 .5453 .6856 .019 Uiso calc R 1 . . H
C7 .5022(2) .13559(13) .7469(4) .0205(3) Uani d . 1 . . C
H7 .5831 .0904 .7673 .025 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 .0225(6) .0138(5) .0429(7) -.0026(4) .0140(5) -.0017(5)
O2 .0149(5) .0105(5) .0293(7) .0002(4) .0062(5) .0001(4)
O3 .0133(5) .0141(5) .0287(7) -.0010(4) .0044(5) .0002(4)
B1 .0148(5) .0125(6) .0178(5) -.0008(7) .0064(4) -.0001(8)
C1 .0141(5) .0115(5) .0160(5) .0006(6) .0059(4) .0009(7)
C2 .0139(7) .0149(6) .0195(7) -.0016(5) .0071(6) -.0005(6)
C3 .0142(7) .0138(6) .0212(8) .0024(5) .0073(7) -.0004(5)
C4 .0168(5) .0118(5) .0193(5) -.0004(6) .0079(4) -.0007(7)
C5 .0145(7) .0144(7) .0200(9) .0000(5) .0076(7) .0009(6)
C6 .0140(7) .0137(6) .0188(8) -.0005(5) .0068(6) .0000(6)
C7 .0193(6) .0118(5) .0276(6) .0029(7) .0092(5) -.0007(8)
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
O1 C7 . 1.222(2) yes
O2 B1 . 1.370(2) yes
O2 H2O . .87(3) ?
O3 B1 . 1.363(2) yes
O3 H3O . .83(3) ?
B1 C1 . 1.5724(17) yes
C1 C2 . 1.403(2) ?
C1 C6 . 1.407(2) ?
C2 C3 . 1.394(2) ?
C2 H2 . .9500 ?
C3 C4 . 1.398(3) ?
C3 H3 . .9500 ?
C4 C5 . 1.401(2) ?
C4 C7 . 1.4740(17) ?
C5 C6 . 1.392(2) ?
C5 H5 . .9500 ?
C6 H6 . .9500 ?
C7 H7 . .9500 ?