#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/32/7213240.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_7213240
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          519.15
_chemical_name_common
'4-(triphenylmethyl)benzoic acid o-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
_cell_angle_alpha                88.00(1)
_cell_angle_beta                 84.97(1)
_cell_angle_gamma                67.94(1)
_cell_formula_units_Z            2
_cell_length_a                   7.368(1)
_cell_length_b                   9.010(1)
_cell_length_c                   18.522(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     1135.2(2)
_computing_cell_refinement       MSC/AFC
_computing_data_collection       MSC/AFC
_computing_data_reduction        MSC/AFC
_computing_molecular_graphics    'Siemens SHELXTL-PC'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC7R four-circle diffractometer'
_diffrn_measurement_method       '2θ/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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.1858
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4262
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.21
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       Plate
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.938
_refine_ls_goodness_of_fit_obs   1.232
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3980
_refine_ls_number_restraints     254
_refine_ls_restrained_S_all      0.993
_refine_ls_restrained_S_obs      1.297
_refine_ls_R_factor_all          0.2179
_refine_ls_R_factor_obs          0.0576
_refine_ls_shift/esd_max         -0.010
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0669P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1733
_refine_ls_wR_factor_obs         0.1330
_reflns_number_observed          1541
_reflns_number_total             3983
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a909827esup1.cif
_cod_data_source_block           5.o-xylene
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '246 deg C ' was changed to '519.15'
- 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        '(C26 H20 O2). 0.5(C8 H10) '
_cod_database_code               7213240
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.1605(4) 0.6992(4) 0.8063(2) 0.0400(8) Uani 1 d D
C2 C 0.3167(4) 0.6652(4) 0.7407(2) 0.0425(9) Uani 1 d D
C3 C 0.4230(4) 0.7648(4) 0.7287(2) 0.0462(9) Uani 1 d D
H3 H 0.3929(4) 0.8528(4) 0.7587(2) 0.055 Uiso 1 calc R
C4 C 0.5713(4) 0.7367(4) 0.6738(2) 0.0475(9) Uani 1 d D
H4 H 0.6403(4) 0.8045(4) 0.6675(2) 0.057 Uiso 1 calc R
C5 C 0.6165(4) 0.6067(4) 0.6282(2) 0.0492(9) Uani 1 d D
C6 C 0.5073(5) 0.5119(4) 0.6373(2) 0.0623(11) Uani 1 d D
H6 H 0.5329(5) 0.4274(4) 0.6056(2) 0.075 Uiso 1 calc R
C7 C 0.3599(5) 0.5397(4) 0.6929(2) 0.0550(10) Uani 1 d D
H7 H 0.2891(5) 0.4731(4) 0.6982(2) 0.066 Uiso 1 calc R
C8 C 0.7818(5) 0.5641(5) 0.5714(2) 0.0616(11) Uani 1 d .
O1 O 0.8041(4) 0.4598(4) 0.5253(2) 0.0904(9) Uani 1 d .
O2 O 0.9006(4) 0.6384(3) 0.57396(14) 0.0771(8) Uani 1 d .
H2 H 0.9872(4) 0.6076(3) 0.54074(14) 0.123(18) Uiso 1 calc R
C9 C 0.0958(4) 0.5546(4) 0.8219(2) 0.0436(9) Uani 1 d D
C10 C 0.1359(5) 0.4605(4) 0.8836(2) 0.0575(10) Uani 1 d D
H10 H 0.2075(5) 0.4811(4) 0.9182(2) 0.069 Uiso 1 calc R
C11 C 0.0694(6) 0.3350(4) 0.8941(2) 0.0728(12) Uani 1 d D
H11 H 0.0978(6) 0.2722(4) 0.9356(2) 0.087 Uiso 1 calc R
C12 C -0.0370(6) 0.3029(4) 0.8440(2) 0.0734(13) Uani 1 d D
H12 H -0.0794(6) 0.2181(4) 0.8512(2) 0.088 Uiso 1 calc R
C13 C -0.0803(5) 0.3965(4) 0.7836(2) 0.0603(11) Uani 1 d D
H13 H -0.1543(5) 0.3763(4) 0.7498(2) 0.072 Uiso 1 calc R
C14 C -0.0152(5) 0.5208(4) 0.7724(2) 0.0505(9) Uani 1 d D
H14 H -0.0459(5) 0.5834(4) 0.7308(2) 0.061 Uiso 1 calc R
C15 C 0.2619(4) 0.7297(4) 0.8710(2) 0.0406(8) Uani 1 d D
C16 C 0.1819(5) 0.8643(4) 0.9151(2) 0.0490(9) Uani 1 d D
H16 H 0.0604(5) 0.9417(4) 0.9061(2) 0.059 Uiso 1 calc R
C17 C 0.2798(5) 0.8854(4) 0.9721(2) 0.0579(10) Uani 1 d D
H17 H 0.2225(5) 0.9757(4) 1.0013(2) 0.069 Uiso 1 calc R
C18 C 0.4595(5) 0.7746(5) 0.9857(2) 0.0636(11) Uani 1 d D
H18 H 0.5252(5) 0.7890(5) 1.0239(2) 0.076 Uiso 1 calc R
C19 C 0.5425(5) 0.6412(4) 0.9422(2) 0.0583(10) Uani 1 d D
H19 H 0.6652(5) 0.5653(4) 0.9510(2) 0.070 Uiso 1 calc R
C20 C 0.4458(4) 0.6189(4) 0.8858(2) 0.0516(10) Uani 1 d D
H20 H 0.5044(4) 0.5281(4) 0.8569(2) 0.062 Uiso 1 calc R
C21 C -0.0276(4) 0.8437(4) 0.7917(2) 0.0407(8) Uani 1 d D
C22 C -0.1937(5) 0.8779(4) 0.8397(2) 0.0502(10) Uani 1 d D
H22 H -0.1883(5) 0.8138(4) 0.8806(2) 0.060 Uiso 1 calc R
C23 C -0.3665(5) 1.0043(4) 0.8284(2) 0.0595(11) Uani 1 d D
H23 H -0.4753(5) 1.0241(4) 0.8616(2) 0.071 Uiso 1 calc R
C24 C -0.3791(5) 1.1006(4) 0.7689(2) 0.0658(12) Uani 1 d D
H24 H -0.4952(5) 1.1865(4) 0.7616(2) 0.079 Uiso 1 calc R
C25 C -0.2176(5) 1.0685(4) 0.7201(2) 0.0656(11) Uani 1 d D
H25 H -0.2249(5) 1.1332(4) 0.6793(2) 0.079 Uiso 1 calc R
C26 C -0.0436(5) 0.9407(4) 0.7309(2) 0.0539(10) Uani 1 d D
H26 H 0.0636(5) 0.9199(4) 0.6969(2) 0.065 Uiso 1 calc R
C27 C 0.5074(9) 0.0625(6) 0.5192(3) 0.120(2) Uani 1 d DU
C28 C 0.3620(10) 0.1470(7) 0.5762(4) 0.145(2) Uani 1 d DU
H28 H 0.3682(10) 0.2286(7) 0.6041(4) 0.174 Uiso 1 calc R
C29 C 0.2354(15) 0.0978(14) 0.5822(6) 0.119(3) Uani 0.50 d PDU
H29 H 0.1339(15) 0.1501(14) 0.6169(6) 0.143 Uiso 0.50 calc PR
C30 C 0.2119(13) -0.0207(14) 0.5479(5) 0.105(3) Uani 0.50 d PDU
H30 H 0.1015(13) -0.0442(14) 0.5623(5) 0.127 Uiso 0.50 calc PR
C31 C 0.6757(11) 0.1009(8) 0.5013(3) 0.147(2) Uani 1 d DU
H31 H 0.6989(11) 0.1806(8) 0.5249(3) 0.177 Uiso 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
C21 C1 C15 111.9(2) .
C21 C1 C2 111.5(2) .
C15 C1 C2 105.2(2) .
C21 C1 C9 106.1(2) .
C15 C1 C9 111.0(3) .
C2 C1 C9 111.3(2) .
C7 C2 C3 117.1(3) .
C7 C2 C1 123.9(3) .
C3 C2 C1 119.0(3) .
C4 C3 C2 122.1(3) .
C3 C4 C5 119.6(3) .
C6 C5 C4 118.8(3) .
C6 C5 C8 118.9(3) .
C4 C5 C8 122.3(3) .
C5 C6 C7 121.2(3) .
C2 C7 C6 120.9(3) .
O1 C8 O2 123.2(3) .
O1 C8 C5 120.8(4) .
O2 C8 C5 116.0(3) .
C10 C9 C14 117.7(3) .
C10 C9 C1 123.9(3) .
C14 C9 C1 118.4(3) .
C9 C10 C11 120.3(3) .
C12 C11 C10 120.9(4) .
C13 C12 C11 119.4(4) .
C12 C13 C14 120.4(4) .
C13 C14 C9 121.4(3) .
C16 C15 C20 117.2(3) .
C16 C15 C1 123.8(3) .
C20 C15 C1 119.0(3) .
C17 C16 C15 121.3(3) .
C18 C17 C16 120.5(3) .
C17 C18 C19 119.1(3) .
C20 C19 C18 120.7(3) .
C19 C20 C15 121.2(3) .
C26 C21 C22 117.1(3) .
C26 C21 C1 123.3(3) .
C22 C21 C1 119.6(3) .
C23 C22 C21 121.8(3) .
C24 C23 C22 120.5(3) .
C23 C24 C25 119.0(3) .
C24 C25 C26 120.8(4) .
C21 C26 C25 120.9(3) .
C27 C27 C31 117.0(8) 2_656
C27 C27 C28 122.2(8) 2_656
C31 C27 C28 120.8(5) .
C29 C28 C27 110.1(8) .
C28 C29 C30 131.0(11) .
C31 C30 C29 125.1(10) 2_656
C30 C31 C27 114.7(8) 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C21 1.541(4) .
C1 C15 1.552(4) .
C1 C2 1.553(4) .
C1 C9 1.557(4) .
C2 C7 1.382(4) .
C2 C3 1.397(4) .
C3 C4 1.381(4) .
C4 C5 1.386(4) .
C5 C6 1.374(5) .
C5 C8 1.480(5) .
C6 C7 1.386(4) .
C8 O1 1.246(4) .
C8 O2 1.291(4) .
C9 C10 1.384(4) .
C9 C14 1.393(4) .
C10 C11 1.392(5) .
C11 C12 1.369(5) .
C12 C13 1.364(5) .
C13 C14 1.377(5) .
C15 C16 1.390(4) .
C15 C20 1.391(4) .
C16 C17 1.386(4) .
C17 C18 1.365(5) .
C18 C19 1.378(5) .
C19 C20 1.375(4) .
C21 C26 1.387(4) .
C21 C22 1.389(4) .
C22 C23 1.379(4) .
C23 C24 1.367(5) .
C24 C25 1.374(5) .
C25 C26 1.389(4) .
C27 C27 1.396(9) 2_656
C27 C31 1.417(8) .
C27 C28 1.445(7) .
C28 C29 1.170(10) .
C29 C30 1.335(12) .
C30 C31 1.225(9) 2_656
C31 C30 1.225(9) 2_656
