#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:03:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180463 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/32/7213241.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_7213241
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(C8 H10)'
_chemical_formula_sum            'C30 H25 O2'
_chemical_formula_weight         417.50
_chemical_melting_point          521.15
_chemical_name_common
'4-(triphenylmethyl)benzoic acid p-xylene 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                84.25(2)
_cell_angle_beta                 87.25(2)
_cell_angle_gamma                66.66(2)
_cell_formula_units_Z            2
_cell_length_a                   7.241(2)
_cell_length_b                   9.011(2)
_cell_length_c                   18.916(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     1127.5(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'MSC/AFC Diffractometer Control'
_computing_molecular_graphics    'SHELXTL-PC (Siemens, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source
;
Rigaku RU-200 rotating-anode generator powered at 50kV and 90mA
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4714
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0.10
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4414
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0834P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1716
_reflns_number_gt                2463
_reflns_number_total             4414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909827esup1.cif
_cod_data_source_block           5.p-xylene
_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 ' 248 deg C ' was changed to '521.15'
- 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.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_cell_volume        1127.5(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7213241
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 0.6711(3) 0.1630(2) 0.19484(10) 0.0356(5) Uani 1 1 d D
C2 C 0.5491(3) 0.1265(2) 0.25928(10) 0.0358(5) Uani 1 1 d D
C3 C 0.3512(3) 0.2365(3) 0.26872(11) 0.0436(5) Uani 1 1 d D
H3 H 0.2997 0.3298 0.2377 0.052 Uiso 1 1 calc R
C4 C 0.2303(3) 0.2105(3) 0.32268(11) 0.0460(6) Uani 1 1 d D
H4 H 0.0991 0.2858 0.3275 0.055 Uiso 1 1 calc R
C5 C 0.3028(3) 0.0731(3) 0.36977(11) 0.0438(5) Uani 1 1 d D
C6 C 0.5002(3) -0.0357(3) 0.36190(12) 0.0509(6) Uani 1 1 d D
H6 H 0.5527 -0.1267 0.3942 0.061 Uiso 1 1 calc R
C7 C 0.6206(3) -0.0106(3) 0.30665(11) 0.0465(6) Uani 1 1 d D
H7 H 0.7511 -0.0869 0.3014 0.056 Uiso 1 1 calc R
C8 C 0.1734(3) 0.0403(3) 0.42696(12) 0.0502(6) Uani 1 1 d D
O1 O -0.0164(2) 0.1183(2) 0.41974(9) 0.0738(6) Uani 1 1 d D
H1 H -0.0750 0.0940 0.4543 0.111 Uiso 1 1 calc R
O2 O 0.2506(3) -0.0625(2) 0.47825(9) 0.0713(6) Uani 1 1 d D
C9 C 0.8731(3) 0.0184(2) 0.18327(11) 0.0372(5) Uani 1 1 d D
C10 C 1.0224(3) -0.0271(3) 0.23426(12) 0.0448(5) Uani 1 1 d D
H10 H 0.9967 0.0282 0.2749 0.054 Uiso 1 1 calc R
C11 C 1.2071(3) -0.1517(3) 0.22628(13) 0.0534(6) Uani 1 1 d D
H11 H 1.3028 -0.1809 0.2618 0.064 Uiso 1 1 calc R
C12 C 1.2503(3) -0.2334(3) 0.16560(15) 0.0587(7) Uani 1 1 d D
H12 H 1.3748 -0.3176 0.1599 0.070 Uiso 1 1 calc R
C13 C 1.1072(3) -0.1886(3) 0.11394(14) 0.0563(7) Uani 1 1 d D
H13 H 1.1355 -0.2425 0.0728 0.068 Uiso 1 1 calc R
C14 C 0.9202(3) -0.0637(3) 0.12232(12) 0.0480(6) Uani 1 1 d D
H14 H 0.8254 -0.0347 0.0866 0.058 Uiso 1 1 calc R
C15 C 0.5309(3) 0.2019(3) 0.13003(10) 0.0370(5) Uani 1 1 d D
C16 C 0.4529(3) 0.0902(3) 0.11579(12) 0.0451(5) Uani 1 1 d D
H16 H 0.4872 -0.0060 0.1450 0.054 Uiso 1 1 calc R
C17 C 0.3258(3) 0.1181(3) 0.05936(12) 0.0538(6) Uani 1 1 d D
H17 H 0.2760 0.0409 0.0509 0.065 Uiso 1 1 calc R
C18 C 0.2726(4) 0.2595(3) 0.01560(13) 0.0586(7) Uani 1 1 d D
H18 H 0.1889 0.2777 -0.0229 0.070 Uiso 1 1 calc R
C19 C 0.3441(4) 0.3738(3) 0.02933(13) 0.0557(6) Uani 1 1 d D
H19 H 0.3070 0.4704 0.0003 0.067 Uiso 1 1 calc R
C20 C 0.4718(3) 0.3462(3) 0.08636(11) 0.0451(5) Uani 1 1 d D
H20 H 0.5181 0.4251 0.0953 0.054 Uiso 1 1 calc R
C21 C 0.7278(3) 0.3076(2) 0.20653(11) 0.0368(5) Uani 1 1 d D
C22 C 0.8506(3) 0.3499(3) 0.15676(12) 0.0429(5) Uani 1 1 d D
H22 H 0.8966 0.2909 0.1173 0.051 Uiso 1 1 calc R
C23 C 0.9057(3) 0.4776(3) 0.16471(13) 0.0518(6) Uani 1 1 d D
H23 H 0.9865 0.5043 0.1304 0.062 Uiso 1 1 calc R
C24 C 0.8421(4) 0.5652(3) 0.22265(14) 0.0570(7) Uani 1 1 d D
H24 H 0.8773 0.6523 0.2275 0.068 Uiso 1 1 calc R
C25 C 0.7259(4) 0.5230(3) 0.27362(14) 0.0573(7) Uani 1 1 d D
H25 H 0.6844 0.5806 0.3136 0.069 Uiso 1 1 calc R
C26 C 0.6698(3) 0.3946(3) 0.26586(12) 0.0446(5) Uani 1 1 d D
H26 H 0.5921 0.3667 0.3010 0.054 Uiso 1 1 calc R
C27 C 0.1493(5) 0.5276(4) 0.45716(15) 0.0727(8) Uani 1 1 d D
C28 C -0.0437(5) 0.6423(4) 0.45981(17) 0.0889(10) Uani 1 1 d D
H28 H -0.0765 0.7411 0.4326 0.107 Uiso 1 1 calc R
C29 C 0.1898(5) 0.3847(4) 0.49853(18) 0.0876(10) Uani 1 1 d D
H29 H 0.3191 0.3042 0.4984 0.105 Uiso 1 1 calc R
C30 C 0.3107(6) 0.5569(5) 0.4115(2) 0.1189(14) Uani 1 1 d D
H30A H 0.2545 0.6625 0.3861 0.178 Uiso 1 1 calc R
H30B H 0.3622 0.4759 0.3782 0.178 Uiso 1 1 calc R
H30C H 0.4178 0.5510 0.4411 0.178 Uiso 1 1 calc R
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'
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
C9 C1 C21 105.66(15) . .
C9 C1 C15 111.19(16) . .
C21 C1 C15 111.59(16) . .
C9 C1 C2 112.50(16) . .
C21 C1 C2 110.99(16) . .
C15 C1 C2 105.06(15) . .
C7 C2 C3 117.47(18) . .
C7 C2 C1 124.45(17) . .
C3 C2 C1 118.03(17) . .
C4 C3 C2 121.8(2) . .
C3 C4 C5 120.37(19) . .
C4 C5 C6 118.48(19) . .
C4 C5 C8 121.25(19) . .
C6 C5 C8 120.3(2) . .
C5 C6 C7 121.0(2) . .
C2 C7 C6 120.8(2) . .
O2 C8 O1 123.2(2) . .
O2 C8 C5 120.2(2) . .
O1 C8 C5 116.6(2) . .
C14 C9 C10 117.09(19) . .
C14 C9 C1 123.70(18) . .
C10 C9 C1 119.08(18) . .
C11 C10 C9 122.0(2) . .
C10 C11 C12 120.1(2) . .
C13 C12 C11 119.1(2) . .
C12 C13 C14 120.8(2) . .
C9 C14 C13 121.0(2) . .
C16 C15 C20 117.46(19) . .
C16 C15 C1 118.82(18) . .
C20 C15 C1 123.67(19) . .
C17 C16 C15 121.7(2) . .
C18 C17 C16 120.2(2) . .
C19 C18 C17 119.4(2) . .
C18 C19 C20 120.6(2) . .
C15 C20 C19 120.7(2) . .
C26 C21 C22 117.25(19) . .
C26 C21 C1 123.57(18) . .
C22 C21 C1 119.12(18) . .
C23 C22 C21 121.4(2) . .
C24 C23 C22 120.5(2) . .
C23 C24 C25 119.3(2) . .
C24 C25 C26 120.4(2) . .
C21 C26 C25 121.0(2) . .
C29 C27 C28 116.7(3) . .
C29 C27 C30 121.3(3) . .
C28 C27 C30 122.0(3) . .
C29 C28 C27 121.8(3) 2_566 .
C27 C29 C28 121.5(3) . 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C9 1.549(3) .
C1 C21 1.551(3) .
C1 C15 1.552(3) .
C1 C2 1.556(3) .
C2 C7 1.383(3) .
C2 C3 1.398(3) .
C3 C4 1.375(3) .
C4 C5 1.382(3) .
C5 C6 1.387(3) .
C5 C8 1.481(3) .
C6 C7 1.387(3) .
C8 O2 1.254(3) .
C8 O1 1.278(3) .
C9 C14 1.388(3) .
C9 C10 1.392(3) .
C10 C11 1.377(3) .
C11 C12 1.382(3) .
C12 C13 1.371(3) .
C13 C14 1.390(3) .
C15 C16 1.387(3) .
C15 C20 1.391(3) .
C16 C17 1.381(3) .
C17 C18 1.374(3) .
C18 C19 1.373(3) .
C19 C20 1.393(3) .
C21 C26 1.386(3) .
C21 C22 1.392(3) .
C22 C23 1.382(3) .
C23 C24 1.368(3) .
C24 C25 1.373(3) .
C25 C26 1.392(3) .
C27 C29 1.370(4) .
C27 C28 1.373(4) .
C27 C30 1.511(4) .
C28 C29 1.373(4) 2_566
C29 C28 1.373(4) 2_566
