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#$Date: 2022-09-15 14:30:03 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/10/7101089.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_7101089
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 O3 Br3)0.552, (C27 H15 O3 Cl3)0.448'
_chemical_formula_sum            'C27 H15 Br1.656 Cl1.344 O3'
_chemical_formula_weight         567.35
_chemical_melting_point          463.55
_chemical_name_common
;
(1,3,5-tris(4-Bromobenzoyl)benzene).(1,3,5-tris(4-
Chlorobenzoyl)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                95.743(5)
_cell_angle_beta                 98.372(5)
_cell_angle_gamma                106.709(5)
_cell_formula_units_Z            2
_cell_length_a                   8.6566(9)
_cell_length_b                   11.0606(11)
_cell_length_c                   12.6155(13)
_cell_measurement_temperature    190(2)
_cell_volume                     1131.7(2)
_diffrn_ambient_temperature      190(2)
_exptl_crystal_density_diffrn    1.665
_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_original_formula_sum        ' C27 H15 Br1.656 Cl1.344 O3'
_cod_database_code               7101089
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 0.5451(2) 0.40742(18) 0.90667(15) 0.0442(5) Uani 1 1 d . . .
O2 O 0.1345(2) -0.06933(16) 0.57613(15) 0.0412(5) Uani 1 1 d . . .
O3 O 0.4004(2) 0.59387(16) 0.56213(16) 0.0409(5) Uani 1 1 d . . .
Br1 Br 0.0096(4) 0.1132(4) 1.2188(3) 0.0398(3) Uani 0.552(3) 1 d PD . .
Br2 Br 0.4404(4) -0.0651(2) 0.1050(2) 0.0486(3) Uani 0.552(3) 1 d PD . .
Br3 Br -0.1578(4) 0.4336(2) 0.0920(2) 0.0434(3) Uani 0.552(3) 1 d PD . .
Cl1 Cl 0.0315(15) 0.1208(12) 1.2130(10) 0.0398(3) Uani 0.448(3) 1 d PD . .
Cl2 Cl 0.4229(13) -0.0860(8) 0.1142(7) 0.0486(3) Uani 0.448(3) 1 d PD . .
Cl3 Cl -0.1540(13) 0.4125(8) 0.0980(8) 0.0434(3) Uani 0.448(3) 1 d PD . .
C1 C 0.3390(3) 0.4033(2) 0.6992(2) 0.0314(5) Uani 1 1 d . . .
H1 H 0.3757 0.4887 0.7356 0.038 Uiso 1 1 calc R . .
C2 C 0.3364(3) 0.3036(2) 0.7586(2) 0.0305(5) Uani 1 1 d . . .
C3 C 0.2862(3) 0.1789(2) 0.7048(2) 0.0308(5) Uani 1 1 d . . .
H3 H 0.2780 0.1099 0.7450 0.037 Uiso 1 1 calc R . .
C4 C 0.2479(3) 0.1549(2) 0.59183(19) 0.0279(5) Uani 1 1 d . . .
C5 C 0.2451(3) 0.2548(2) 0.5329(2) 0.0282(5) Uani 1 1 d . . .
H5 H 0.2137 0.2382 0.4562 0.034 Uiso 1 1 calc R . .
C6 C 0.2889(3) 0.3797(2) 0.5877(2) 0.0286(5) Uani 1 1 d . . .
C7 C 0.4058(3) 0.3343(2) 0.8783(2) 0.0333(5) Uani 1 1 d . . .
C8 C 0.2106(3) 0.0203(2) 0.5362(2) 0.0306(5) Uani 1 1 d . . .
C9 C 0.2995(3) 0.4901(2) 0.5256(2) 0.0305(5) Uani 1 1 d . . .
C10 C 0.3073(3) 0.2774(2) 0.9579(2) 0.0313(5) Uani 1 1 d . . .
C11 C 0.3829(3) 0.2948(3) 1.0657(2) 0.0396(6) Uani 1 1 d . . .
H11 H 0.4967 0.3398 1.0861 0.048 Uiso 1 1 calc R . .
C12 C 0.2958(3) 0.2479(2) 1.1433(2) 0.0408(6) Uani 1 1 d . . .
H12 H 0.3482 0.2611 1.2169 0.049 Uiso 1 1 calc R . .
C13 C 0.1313(3) 0.1813(2) 1.1127(2) 0.0362(6) Uani 1 1 d D . .
C14 C 0.0516(3) 0.1630(3) 1.0064(2) 0.0407(6) Uani 1 1 d . . .
H14 H -0.0623 0.1180 0.9866 0.049 Uiso 1 1 calc R . .
C15 C 0.1412(3) 0.2115(3) 0.9288(2) 0.0371(6) Uani 1 1 d . . .
H15 H 0.0883 0.1994 0.8554 0.044 Uiso 1 1 calc R . .
C16 C 0.2716(3) -0.0010(2) 0.4338(2) 0.0303(5) Uani 1 1 d . . .
C17 C 0.1938(3) -0.1138(2) 0.3626(2) 0.0354(6) Uani 1 1 d . . .
H17 H 0.1047 -0.1762 0.3809 0.042 Uiso 1 1 calc R . .
C18 C 0.2444(3) -0.1362(3) 0.2657(2) 0.0409(6) Uani 1 1 d . . .
H18 H 0.1894 -0.2127 0.2167 0.049 Uiso 1 1 calc R . .
C19 C 0.3766(3) -0.0455(3) 0.2409(2) 0.0389(6) Uani 1 1 d D . .
C20 C 0.4614(3) 0.0639(3) 0.3125(2) 0.0382(6) Uani 1 1 d . . .
H20 H 0.5553 0.1230 0.2961 0.046 Uiso 1 1 calc R . .
C21 C 0.4081(3) 0.0865(2) 0.4089(2) 0.0326(5) Uani 1 1 d . . .
H21 H 0.4651 0.1622 0.4584 0.039 Uiso 1 1 calc R . .
C22 C 0.1874(3) 0.4708(2) 0.4201(2) 0.0300(5) Uani 1 1 d . . .
C23 C 0.0244(3) 0.3943(2) 0.4032(2) 0.0321(5) Uani 1 1 d . . .
H23 H -0.0155 0.3490 0.4587 0.039 Uiso 1 1 calc R . .
C24 C -0.0793(3) 0.3840(2) 0.3064(2) 0.0357(6) Uani 1 1 d . . .
H24 H -0.1918 0.3354 0.2965 0.043 Uiso 1 1 calc R . .
C25 C -0.0182(3) 0.4451(2) 0.2240(2) 0.0355(6) Uani 1 1 d D . .
C26 C 0.1446(3) 0.5191(2) 0.2378(2) 0.0396(6) Uani 1 1 d . . .
H26 H 0.1860 0.5591 0.1801 0.048 Uiso 1 1 calc R . .
C27 C 0.2454(3) 0.5337(2) 0.3365(2) 0.0378(6) Uani 1 1 d . . .
H27 H 0.3558 0.5872 0.3478 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 1.221(3) . ?
O2 C8 1.221(3) . ?
O3 C9 1.222(3) . ?
Br1 C13 1.904(3) . ?
Br2 C19 1.887(4) . ?
Br3 C25 1.880(4) . ?
Cl1 C13 1.718(9) . ?
Cl2 C19 1.750(8) . ?
Cl3 C25 1.772(10) . ?
C1 C6 1.386(3) . ?
C1 C2 1.390(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(3) . ?
C2 C7 1.507(4) . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(3) . ?
C4 C8 1.504(3) . ?
C5 C6 1.401(3) . ?
C5 H5 0.9500 . ?
C6 C9 1.503(3) . ?
C7 C10 1.483(3) . ?
C8 C16 1.488(3) . ?
C9 C22 1.485(4) . ?
C10 C15 1.386(4) . ?
C10 C11 1.390(4) . ?
C11 C12 1.374(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(4) . ?
C14 C15 1.391(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.390(4) . ?
C16 C21 1.394(3) . ?
C17 C18 1.381(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(4) . ?
C20 C21 1.387(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.394(3) . ?
C22 C27 1.396(3) . ?
C23 C24 1.380(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(4) . ?
C26 C27 1.379(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
