#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/32/7213244.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7213244
loop_
_publ_author_name
'Jetti, Ram K. R.'
'Xue, Feng'
'Mak, Thomas C. W.'
'Nangia, Ashwini'
_publ_section_title
;
 4-Tritylbenzoic acid. A molecular scaffold for wheel-and-axle host--guest
 inclusion compounds with a supramolecular axis
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1223
_journal_paper_doi               10.1039/a909827e
_journal_year                    2000
_chemical_formula_moiety         '(C26 H20 O2). 0.5(C6 H5 Br)'
_chemical_formula_sum            'C29 H22.5 Br0.5 O2'
_chemical_formula_weight         442.92
_chemical_melting_point          543.15
_chemical_name_common
'4-(triphenylmethyl)benzoic acid bromobenzene clathrate '
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.764(1)
_cell_angle_beta                 85.946(1)
_cell_angle_gamma                67.868(1)
_cell_formula_units_Z            2
_cell_length_a                   7.3066(2)
_cell_length_b                   8.9943(2)
_cell_length_c                   18.4963(5)
_cell_measurement_temperature    294(2)
_cell_volume                     1122.82(5)
_computing_cell_refinement       'Bruker SMART (Bruker, 1998)'
_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XP in SHELXTL NT 5.1 (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART CCD Area Detector'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5937
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_type   'SADABS (Bruker, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.024(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3797
_refine_ls_number_restraints     367
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0886
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1922P)²+0.2056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2516
_refine_ls_wR_factor_ref         0.2802
_reflns_number_gt                2621
_reflns_number_total             3797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909827esup1.cif
_cod_data_source_block           5.Ph-Br
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '270 deg C ' was changed to '543.15'
- it was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        ' (C26 H20 O2). 0.5(C6 H5 Br)  '
_cod_database_code               7213244
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
C1 C 0.6584(4) 0.6896(3) 0.30487(13) 0.0358(6) Uani 1 1 d DU
C2 C 0.7606(4) 0.7232(3) 0.37032(13) 0.0365(6) Uani 1 1 d DU
C3 C 0.6807(4) 0.8588(3) 0.41443(15) 0.0453(7) Uani 1 1 d DU
H3 H 0.5580 0.9363 0.4056 0.054 Uiso 1 1 calc R
C4 C 0.7806(5) 0.8815(4) 0.47175(17) 0.0552(8) Uani 1 1 d DU
H4 H 0.7237 0.9733 0.5012 0.066 Uiso 1 1 calc R
C5 C 0.9644(5) 0.7686(4) 0.48561(17) 0.0575(8) Uani 1 1 d DU
H5 H 1.0312 0.7841 0.5241 0.069 Uiso 1 1 calc R
C6 C 1.0461(5) 0.6340(4) 0.44191(17) 0.0539(8) Uani 1 1 d DU
H6 H 1.1692 0.5572 0.4509 0.065 Uiso 1 1 calc R
C7 C 0.9481(4) 0.6110(4) 0.38479(15) 0.0447(7) Uani 1 1 d DU
H7 H 1.0070 0.5196 0.3552 0.054 Uiso 1 1 calc R
C8 C 0.5943(4) 0.5449(3) 0.31986(14) 0.0378(6) Uani 1 1 d DU
C9 C 0.6339(5) 0.4541(4) 0.38105(17) 0.0518(8) Uani 1 1 d DU
H9 H 0.7045 0.4777 0.4162 0.062 Uiso 1 1 calc R
C10 C 0.5706(5) 0.3286(4) 0.3912(2) 0.0648(9) Uani 1 1 d DU
H10 H 0.6001 0.2683 0.4328 0.078 Uiso 1 1 calc R
C11 C 0.4638(5) 0.2913(4) 0.3404(2) 0.0661(10) Uani 1 1 d DU
H11 H 0.4220 0.2063 0.3473 0.079 Uiso 1 1 calc R
C12 C 0.4205(5) 0.3823(4) 0.2791(2) 0.0561(8) Uani 1 1 d DU
H12 H 0.3490 0.3586 0.2443 0.067 Uiso 1 1 calc R
C13 C 0.4826(4) 0.5083(4) 0.26922(16) 0.0466(7) Uani 1 1 d DU
H13 H 0.4498 0.5702 0.2282 0.056 Uiso 1 1 calc R
C14 C 0.4675(4) 0.8341(3) 0.29051(15) 0.0389(6) Uani 1 1 d DU
C15 C 0.3023(4) 0.8695(3) 0.33989(17) 0.0459(7) Uani 1 1 d DU
H15 H 0.3102 0.8064 0.3804 0.055 Uiso 1 1 calc R
C16 C 0.1260(4) 0.9975(4) 0.32954(19) 0.0542(8) Uani 1 1 d DU
H16 H 0.0184 1.0197 0.3635 0.065 Uiso 1 1 calc R
C17 C 0.1096(5) 1.0906(4) 0.2701(2) 0.0608(9) Uani 1 1 d DU
H17 H -0.0077 1.1770 0.2635 0.073 Uiso 1 1 calc R
C18 C 0.2700(5) 1.0546(4) 0.2199(2) 0.0627(9) Uani 1 1 d DU
H18 H 0.2591 1.1158 0.1786 0.075 Uiso 1 1 calc R
C19 C 0.4477(4) 0.9283(3) 0.23010(16) 0.0475(7) Uani 1 1 d DU
H19 H 0.5545 0.9070 0.1959 0.057 Uiso 1 1 calc R
C20 C 0.8161(4) 0.6538(3) 0.23933(13) 0.0371(6) Uani 1 1 d DU
C21 C 0.9164(4) 0.7566(3) 0.22840(15) 0.0435(7) Uani 1 1 d DU
H21 H 0.8839 0.8459 0.2591 0.052 Uiso 1 1 calc R
C22 C 1.0637(4) 0.7301(4) 0.17312(16) 0.0473(7) Uani 1 1 d DU
H22 H 1.1287 0.8009 0.1669 0.057 Uiso 1 1 calc R
C23 C 1.1138(4) 0.5969(4) 0.12695(16) 0.0466(7) Uani 1 1 d DU
C24 C 1.0076(5) 0.4972(4) 0.13595(18) 0.0558(8) Uani 1 1 d DU
H24 H 1.0347 0.4109 0.1039 0.067 Uiso 1 1 calc R
C25 C 0.8631(5) 0.5252(4) 0.19170(16) 0.0492(7) Uani 1 1 d DU
H25 H 0.7957 0.4559 0.1974 0.059 Uiso 1 1 calc R
C26 C 1.2795(5) 0.5590(4) 0.07051(17) 0.0556(8) Uani 1 1 d DU
O1 O 1.3968(4) 0.6324(4) 0.07386(14) 0.0759(7) Uani 1 1 d DU
O2 O 1.3004(4) 0.4509(4) 0.02353(15) 0.0846(8) Uani 1 1 d DU
Br1 Br 0.7792(5) 0.1375(4) 0.09081(14) 0.2151(13) Uani 0.50 1 d PDU
C27 C 1.0009(8) 0.0621(5) 0.0219(3) 0.090(2) Uani 0.50 1 d PDU
C28 C 1.1636(12) 0.1006(10) 0.0052(5) 0.122(3) Uani 0.50 1 d PDU
C29 C 1.3019(13) 0.0119(11) -0.0448(5) 0.113(3) Uani 0.50 1 d PDU
C30 C 1.3193(15) -0.1185(14) -0.0858(8) 0.167(5) Uani 0.50 1 d PDU
C31 C 1.1431(11) -0.1460(10) -0.0768(5) 0.187(4) Uani 0.50 1 d PDU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C14 C1 C2 111.8(2) . .
C14 C1 C8 106.22(19) . .
C2 C1 C8 110.7(2) . .
C14 C1 C20 111.4(2) . .
C2 C1 C20 105.16(19) . .
C8 C1 C20 111.7(2) . .
C3 C2 C7 117.5(2) . .
C3 C2 C1 124.0(2) . .
C7 C2 C1 118.5(2) . .
C2 C3 C4 121.0(3) . .
C5 C4 C3 120.6(3) . .
C6 C5 C4 119.0(3) . .
C5 C6 C7 120.6(3) . .
C6 C7 C2 121.2(3) . .
C9 C8 C13 117.7(3) . .
C9 C8 C1 124.2(2) . .
C13 C8 C1 118.1(2) . .
C8 C9 C10 121.1(3) . .
C9 C10 C11 120.9(3) . .
C12 C11 C10 118.8(3) . .
C13 C12 C11 120.3(3) . .
C12 C13 C8 121.2(3) . .
C19 C14 C15 117.5(3) . .
C19 C14 C1 123.8(2) . .
C15 C14 C1 118.6(2) . .
C16 C15 C14 121.2(3) . .
C17 C16 C15 120.6(3) . .
C16 C17 C18 118.9(3) . .
C17 C18 C19 121.1(3) . .
C14 C19 C18 120.8(3) . .
C25 C20 C21 117.9(2) . .
C25 C20 C1 123.9(2) . .
C21 C20 C1 118.2(2) . .
C22 C21 C20 121.9(3) . .
C21 C22 C23 119.6(3) . .
C22 C23 C24 118.6(3) . .
C22 C23 C26 121.0(3) . .
C24 C23 C26 120.4(3) . .
C25 C24 C23 120.7(3) . .
C24 C25 C20 121.3(3) . .
O2 C26 O1 123.9(3) . .
O2 C26 C23 118.1(3) . .
O1 C26 C23 117.9(3) . .
C28 C27 C27 112.2(7) . 2_755
C28 C27 Br1 135.3(5) . .
C27 C27 Br1 112.5(6) 2_755 .
C29 C28 C27 118.9(7) . .
C28 C29 C30 132.5(9) . .
C29 C30 C31 109.3(8) . .
C30 C31 C27 119.5(7) . 2_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C14 1.546(3) .
C1 C2 1.554(4) .
C1 C8 1.559(4) .
C1 C20 1.558(3) .
C2 C3 1.378(4) .
C2 C7 1.405(4) .
C3 C4 1.386(4) .
C4 C5 1.385(4) .
C5 C6 1.368(4) .
C6 C7 1.376(4) .
C8 C9 1.376(4) .
C8 C13 1.402(4) .
C9 C10 1.379(4) .
C10 C11 1.382(5) .
C11 C12 1.380(5) .
C12 C13 1.377(4) .
C14 C19 1.382(4) .
C14 C15 1.396(4) .
C15 C16 1.392(4) .
C16 C17 1.364(5) .
C17 C18 1.379(5) .
C18 C19 1.391(4) .
C20 C25 1.378(4) .
C20 C21 1.386(4) .
C21 C22 1.383(4) .
C22 C23 1.390(4) .
C23 C24 1.392(4) .
C23 C26 1.478(4) .
C24 C25 1.375(4) .
C26 O2 1.265(4) .
C26 O1 1.268(4) .
Br1 C27 1.896(6) .
C27 C28 1.373(8) .
C27 C27 1.389(8) 2_755
C27 C31 1.401(6) 2_755
C28 C29 1.335(8) .
C29 C30 1.359(9) .
C30 C31 1.398(9) .
