#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/09/8100995.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_8100995
loop_
_publ_author_name
'Zheng, Chong'
'Spielvogel, Bernard F.'
'Hosmane, Narayan S.'
_publ_section_title
;
Crystal structure of 4-methylphenylboronic acid, C₇H₉BO₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              341
_journal_page_last               342
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C7 H9 B O2'
_chemical_formula_weight         135.95
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            16
_cell_length_a                   17.016(5)
_cell_length_b                   19.164(5)
_cell_length_c                   9.722(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3170(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.139
_cod_database_code               8100995
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, z+1/2'
'x, -y, z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.4976(3) 0.1381(3) 0.4170(8) 0.153(3) Uani 1 8 c d . . .
H11A H 0.4700 0.1186 0.4941 0.229 Uiso 1 8 c calc R . .
H11B H 0.4693 0.1281 0.3339 0.229 Uiso 1 8 c calc R . .
H11C H 0.5019 0.1877 0.4283 0.229 Uiso 1 8 c calc R . .
C12 C 0.5796(2) 0.1062(2) 0.4085(6) 0.1045(13) Uani 1 8 c d . . .
C13 C 0.6328(3) 0.1243(2) 0.3089(5) 0.0985(12) Uani 1 8 c d . . .
H13 H 0.6189 0.1582 0.2448 0.118 Uiso 1 8 c calc R . .
C14 C 0.7064(2) 0.09407(16) 0.3002(4) 0.0788(8) Uani 1 8 c d . . .
H14 H 0.7408 0.1078 0.2310 0.095 Uiso 1 8 c calc R . .
C15 C 0.72912(15) 0.04328(14) 0.3942(3) 0.0639(6) Uani 1 8 c d . . .
C16 C 0.6761(2) 0.0270(2) 0.4969(4) 0.0881(10) Uani 1 8 c d . . .
H16 H 0.6903 -0.0052 0.5641 0.106 Uiso 1 8 c calc R . .
C17 C 0.6022(2) 0.0573(2) 0.5021(5) 0.1085(14) Uani 1 8 c d . . .
H17 H 0.5673 0.0440 0.5709 0.130 Uiso 1 8 c calc R . .
B1 B 0.81122(16) 0.00541(17) 0.3876(3) 0.0600(6) Uani 1 8 c d . . .
O11 O 0.83962(12) -0.02591(12) 0.50184(18) 0.0723(6) Uani 1 8 c d . . .
H11 H 0.8824 -0.0436 0.4846 0.108 Uiso 1 8 c calc R . .
O12 O 0.85551(11) -0.00009(12) 0.27139(19) 0.0679(5) Uani 1 8 c d . . .
H12 H 0.8328 0.0192 0.2074 0.102 Uiso 1 8 c calc R . .
C21 C 0.7471(3) 0.3351(3) 0.3000(7) 0.1288(17) Uani 1 8 c d . . .
H21A H 0.7438 0.3518 0.2070 0.193 Uiso 1 8 c calc R . .
H21B H 0.7612 0.3730 0.3598 0.193 Uiso 1 8 c calc R . .
H21C H 0.6971 0.3166 0.3274 0.193 Uiso 1 8 c calc R . .
C22 C 0.80906(19) 0.27829(17) 0.3090(4) 0.0847(10) Uani 1 8 c d . . .
C23 C 0.8512(2) 0.25913(19) 0.1945(4) 0.0872(10) Uani 1 8 c d . . .
H23 H 0.8410 0.2804 0.1104 0.105 Uiso 1 8 c calc R . .
C24 C 0.9093(2) 0.20788(17) 0.2040(4) 0.0790(9) Uani 1 8 c d . . .
H24 H 0.9371 0.1958 0.1252 0.095 Uiso 1 8 c calc R . .
C25 C 0.92689(14) 0.17450(13) 0.3261(3) 0.0594(6) Uani 1 8 c d . . .
C26 C 0.88335(18) 0.19445(17) 0.4394(4) 0.0732(7) Uani 1 8 c d . . .
H26 H 0.8931 0.1731 0.5236 0.088 Uiso 1 8 c calc R . .
C27 C 0.8254(2) 0.24548(17) 0.4315(4) 0.0839(9) Uani 1 8 c d . . .
H27 H 0.7974 0.2576 0.5101 0.101 Uiso 1 8 c calc R . .
B2 B 0.99312(15) 0.11883(15) 0.3348(3) 0.0561(6) Uani 1 8 c d . . .
O21 O 1.01797(11) 0.08843(10) 0.4527(2) 0.0654(5) Uani 1 8 c d . . .
H21 H 0.9925 0.1037 0.5177 0.098 Uiso 1 8 c calc R . .
O22 O 1.03284(12) 0.09934(11) 0.2175(2) 0.0668(5) Uani 1 8 c d . . .
H22 H 1.0012 0.0868 0.1589 0.100 Uiso 1 8 c calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C12 1.526(6) . y
C12 C17 1.361(6) . y
C12 C13 1.371(7) . y
C13 C14 1.382(5) . y
C14 C15 1.390(4) . y
C15 C16 1.382(5) . y
C15 B1 1.576(4) . y
C16 C17 1.386(5) . y
B1 O11 1.352(4) . y
B1 O12 1.362(4) . y
C21 C22 1.519(5) . y
C22 C23 1.374(6) . y
C22 C27 1.375(5) . y
C23 C24 1.396(5) . y
C24 C25 1.382(4) . y
C25 C26 1.381(4) . y
C25 B2 1.554(4) . y
C26 C27 1.391(4) . y
B2 O21 1.354(4) . y
B2 O22 1.377(4) . y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 72092
