#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:30:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180104 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100208.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_7100208
loop_
_publ_author_name
'John Lavigne'
'Weijun Niu.'
'Brett M. Rambo'
'Mark D. Smith'
_publ_section_title
;
Substituent Effects on the Structure and
Supramolecular Assembly of Bis(dioxaborole)s
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b507475d
_journal_year                    2005
_chemical_formula_moiety         'C18 H12 B2 O4'
_chemical_formula_sum            'C18 H12 B2 O4'
_chemical_formula_weight         313.90
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.6950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2841(9)
_cell_length_b                   5.5991(4)
_cell_length_c                   22.8642(18)
_cell_measurement_temperature    150(2)
_cell_volume                     1437.45(19)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.450
_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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100208
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'
'-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_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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.26687(14) 0.3403(3) 0.58152(7) 0.0278(4) Uani 1 1 d . . .
O1 O 0.16913(8) 0.22744(18) 0.60173(4) 0.0286(3) Uani 1 1 d . . .
O2 O 0.37285(8) 0.23118(18) 0.60318(4) 0.0292(3) Uani 1 1 d . . .
C1 C 0.25815(12) 0.5554(3) 0.53926(6) 0.0271(3) Uani 1 1 d . . .
C2 C 0.14778(12) 0.6528(3) 0.51905(6) 0.0300(3) Uani 1 1 d . . .
H2 H 0.0773 0.5873 0.5321 0.030(4) Uiso 1 1 calc R . .
C3 C 0.13950(12) 0.8433(3) 0.48032(6) 0.0300(3) Uani 1 1 d . . .
H3 H 0.0634 0.9061 0.4669 0.031(4) Uiso 1 1 calc R . .
C4 C 0.21627(12) 0.0418(3) 0.63665(6) 0.0265(3) Uani 1 1 d . . .
C5 C 0.33926(12) 0.0444(3) 0.63759(6) 0.0265(3) Uani 1 1 d . . .
C6 C 0.40997(13) -0.1233(3) 0.66780(6) 0.0314(4) Uani 1 1 d . . .
H6 H 0.4942 -0.1217 0.6681 0.038(4) Uiso 1 1 calc R . .
C7 C 0.35127(13) -0.2957(3) 0.69801(6) 0.0319(4) Uani 1 1 d . . .
H7 H 0.3967 -0.4147 0.7197 0.037(4) Uiso 1 1 calc R . .
C8 C 0.22783(13) -0.2980(3) 0.69720(6) 0.0315(4) Uani 1 1 d . . .
H8 H 0.1909 -0.4181 0.7185 0.036(4) Uiso 1 1 calc R . .
C9 C 0.15748(12) -0.1282(3) 0.66593(6) 0.0303(3) Uani 1 1 d . . .
H9 H 0.0731 -0.1298 0.6649 0.033(4) Uiso 1 1 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
B1 O1 1.3894(19) . ?
B1 O2 1.3897(19) . ?
B1 C1 1.541(2) . ?
O1 C4 1.3843(17) . ?
O2 C5 1.3842(17) . ?
C1 C2 1.395(2) . ?
C1 C3 1.399(2) 7_566 ?
C2 C3 1.384(2) . ?
C2 H2 0.9500 . ?
C3 C1 1.399(2) 7_566 ?
C3 H3 0.9500 . ?
C4 C9 1.372(2) . ?
C4 C5 1.3859(19) . ?
C5 C6 1.373(2) . ?
C6 C7 1.392(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
