#------------------------------------------------------------------------------
#$Date: 2022-09-15 14:08:19 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/10/7101088.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_7101088
loop_
_publ_author_name
'F. Christopher Pigge'
'Venu R. Vangala'
'Dale C.Swenson'
_publ_section_title
;
Relative importance of X...O=C versus X...X halogen bonding
as structural determinants in 4-halotriaroylbenzenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b603110b
_journal_year                    2006
_chemical_formula_moiety         'C27 H15 Br3 O3'
_chemical_formula_sum            'C27 H15 Br3 O3'
_chemical_formula_weight         627.09
_chemical_melting_point          470.49
_chemical_name_common            1,3,5-tris(4-Bromobenzoyl)benzene
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.413(5)
_cell_angle_beta                 98.622(5)
_cell_angle_gamma                107.017(5)
_cell_formula_units_Z            2
_cell_length_a                   8.7341(9)
_cell_length_b                   11.0843(11)
_cell_length_c                   12.6991(13)
_cell_measurement_temperature    190(2)
_cell_volume                     1149.8(2)
_diffrn_ambient_temperature      190(2)
_exptl_crystal_density_diffrn    1.811
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7101088
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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5459(4) 0.4076(3) 0.9068(2) 0.0450(8) Uani 1 1 d . . .
O2 O 0.1351(4) -0.0687(3) 0.5781(2) 0.0413(8) Uani 1 1 d . . .
O3 O 0.4031(4) 0.5944(3) 0.5640(2) 0.0415(8) Uani 1 1 d . . .
Br1 Br 0.01539(6) 0.11623(5) 1.21715(4) 0.04418(16) Uani 1 1 d . . .
Br2 Br 0.43103(7) -0.07016(6) 0.10884(4) 0.05520(18) Uani 1 1 d . . .
Br3 Br -0.15643(6) 0.43028(5) 0.09494(4) 0.05061(17) Uani 1 1 d . . .
C1 C 0.3407(5) 0.4038(4) 0.7003(3) 0.0301(10) Uani 1 1 d . . .
H1 H 0.3769 0.4890 0.7364 0.036 Uiso 1 1 calc R . .
C2 C 0.3382(5) 0.3045(4) 0.7592(3) 0.0317(10) Uani 1 1 d . . .
C3 C 0.2875(5) 0.1795(4) 0.7058(3) 0.0308(10) Uani 1 1 d . . .
H3 H 0.2796 0.1104 0.7458 0.037 Uiso 1 1 calc R . .
C4 C 0.2484(5) 0.1563(4) 0.5934(3) 0.0293(9) Uani 1 1 d . . .
C5 C 0.2462(5) 0.2560(4) 0.5351(3) 0.0292(9) Uani 1 1 d . . .
H5 H 0.2145 0.2395 0.4589 0.035 Uiso 1 1 calc R . .
C6 C 0.2908(5) 0.3805(4) 0.5888(3) 0.0277(9) Uani 1 1 d . . .
C7 C 0.4077(6) 0.3346(4) 0.8785(3) 0.0323(10) Uani 1 1 d . . .
C8 C 0.2109(5) 0.0212(4) 0.5387(3) 0.0308(10) Uani 1 1 d . . .
C9 C 0.3016(5) 0.4914(4) 0.5281(3) 0.0301(10) Uani 1 1 d . . .
C10 C 0.3089(5) 0.2766(4) 0.9571(3) 0.0298(10) Uani 1 1 d . . .
C11 C 0.3843(6) 0.2953(4) 1.0644(3) 0.0385(11) Uani 1 1 d . . .
H11 H 0.4971 0.3414 1.0846 0.046 Uiso 1 1 calc R . .
C12 C 0.2985(6) 0.2484(4) 1.1416(3) 0.0401(12) Uani 1 1 d . . .
H12 H 0.3511 0.2609 1.2146 0.048 Uiso 1 1 calc R . .
C13 C 0.1332(6) 0.1824(4) 1.1108(3) 0.0353(11) Uani 1 1 d . . .
C14 C 0.0556(6) 0.1642(4) 1.0051(3) 0.0388(11) Uani 1 1 d . . .
H14 H -0.0577 0.1197 0.9852 0.047 Uiso 1 1 calc R . .
C15 C 0.1446(6) 0.2116(4) 0.9278(3) 0.0366(11) Uani 1 1 d . . .
H15 H 0.0922 0.1991 0.8547 0.044 Uiso 1 1 calc R . .
C16 C 0.2709(5) 0.0000(4) 0.4362(3) 0.0299(10) Uani 1 1 d . . .
C17 C 0.1919(6) -0.1127(4) 0.3661(3) 0.0354(10) Uani 1 1 d . . .
H17 H 0.1040 -0.1751 0.3851 0.043 Uiso 1 1 calc R . .
C18 C 0.2395(6) -0.1347(4) 0.2697(4) 0.0402(12) Uani 1 1 d . . .
H18 H 0.1833 -0.2107 0.2210 0.048 Uiso 1 1 calc R . .
C19 C 0.3710(6) -0.0442(5) 0.2447(3) 0.0394(11) Uani 1 1 d . . .
C20 C 0.4569(5) 0.0658(4) 0.3162(4) 0.0375(11) Uani 1 1 d . . .
H20 H 0.5500 0.1253 0.2999 0.045 Uiso 1 1 calc R . .
C21 C 0.4047(5) 0.0867(4) 0.4109(3) 0.0324(10) Uani 1 1 d . . .
H21 H 0.4618 0.1623 0.4600 0.039 Uiso 1 1 calc R . .
C22 C 0.1909(5) 0.4723(4) 0.4230(3) 0.0305(10) Uani 1 1 d . . .
C23 C 0.0272(5) 0.3957(4) 0.4065(3) 0.0314(10) Uani 1 1 d . . .
H23 H -0.0130 0.3500 0.4614 0.038 Uiso 1 1 calc R . .
C24 C -0.0751(5) 0.3871(4) 0.3100(3) 0.0335(10) Uani 1 1 d . . .
H24 H -0.1874 0.3397 0.3001 0.040 Uiso 1 1 calc R . .
C25 C -0.0145(6) 0.4472(4) 0.2284(3) 0.0356(10) Uani 1 1 d . . .
C26 C 0.1479(5) 0.5203(4) 0.2413(4) 0.0380(11) Uani 1 1 d . . .
H26 H 0.1895 0.5591 0.1836 0.046 Uiso 1 1 calc R . .
C27 C 0.2469(6) 0.5350(4) 0.3395(4) 0.0378(11) Uani 1 1 d . . .
H27 H 0.3563 0.5893 0.3509 0.045 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
O1 C7 1.218(5) . ?
O2 C8 1.220(5) . ?
O3 C9 1.219(5) . ?
Br1 C13 1.893(4) . ?
Br2 C19 1.897(4) . ?
Br3 C25 1.902(4) . ?
C1 C2 1.385(6) . ?
C1 C6 1.394(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.396(6) . ?
C2 C7 1.512(6) . ?
C3 C4 1.398(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(6) . ?
C4 C8 1.511(6) . ?
C5 C6 1.396(5) . ?
C5 H5 0.9500 . ?
C6 C9 1.499(6) . ?
C7 C10 1.486(6) . ?
C8 C16 1.498(6) . ?
C9 C22 1.484(6) . ?
C10 C15 1.379(6) . ?
C10 C11 1.390(6) . ?
C11 C12 1.371(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(6) . ?
C14 C15 1.389(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.381(6) . ?
C16 C17 1.389(6) . ?
C17 C18 1.374(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(6) . ?
C20 C21 1.372(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.393(6) . ?
C22 C23 1.405(6) . ?
C23 C24 1.381(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(6) . ?
C26 C27 1.373(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21150072
