#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/32/7213245.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_7213245
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 N O2)'
_chemical_formula_sum            'C29 H22.5 N0.5 O3'
_chemical_formula_weight         425.98
_chemical_melting_point          541.15
_chemical_name_common
'4-(triphenylmethyl)benzoic acid nitrobenzene 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                89.33(3)
_cell_angle_beta                 86.14(3)
_cell_angle_gamma                67.55(3)
_cell_formula_units_Z            2
_cell_length_a                   7.340(2)
_cell_length_b                   8.982(2)
_cell_length_c                   18.366(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      8.36
_cell_measurement_theta_min      4.56
_cell_volume                     1116.4(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    'XP in SHELXTL-PC (Siemens, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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 / 90mA
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0554
_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            4165
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        -0.32
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.021(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3895
_refine_ls_number_restraints     296
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.0905
_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)+(0.1980P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2718
_refine_ls_wR_factor_ref         0.2924
_reflns_number_gt                2393
_reflns_number_total             3895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909827esup1.cif
_cod_data_source_block           5.Ph-NO2
_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 '268 deg C ' was changed to '541.15'
- 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 'PSI scan'
changed to 'psi-scan' 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        1116.4(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        '(C26 H20 O2). 0.5(C6 H5 N O2)  '
_cod_database_code               7213245
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 0.6558(4) 0.6930(3) 0.30324(14) 0.0419(6) Uani 1 1 d D
C2 C 0.7603(4) 0.7251(3) 0.36937(15) 0.0434(7) Uani 1 1 d D
C3 C 0.6785(4) 0.8606(4) 0.41383(16) 0.0508(7) Uani 1 1 d D
H3 H 0.5544 0.9372 0.4054 0.061 Uiso 1 1 calc R
C4 C 0.7800(5) 0.8833(4) 0.47102(18) 0.0610(9) Uani 1 1 d D
H4 H 0.7241 0.9763 0.4998 0.073 Uiso 1 1 calc R
C5 C 0.9623(5) 0.7705(4) 0.48580(18) 0.0647(9) Uani 1 1 d D
H5 H 1.0278 0.7852 0.5250 0.078 Uiso 1 1 calc R
C6 C 1.0461(5) 0.6349(4) 0.44125(18) 0.0604(9) Uani 1 1 d D
H6 H 1.1697 0.5580 0.4500 0.072 Uiso 1 1 calc R
C7 C 0.9453(4) 0.6142(4) 0.38360(16) 0.0513(8) Uani 1 1 d D
H7 H 1.0036 0.5233 0.3536 0.062 Uiso 1 1 calc R
C8 C 0.4626(4) 0.8388(3) 0.28947(15) 0.0442(7) Uani 1 1 d D
C9 C 0.3010(4) 0.8723(4) 0.33789(17) 0.0509(8) Uani 1 1 d D
H9 H 0.3105 0.8076 0.3785 0.061 Uiso 1 1 calc R
C10 C 0.1226(5) 1.0010(4) 0.3281(2) 0.0620(9) Uani 1 1 d D
H10 H 0.0158 1.0213 0.3621 0.074 Uiso 1 1 calc R
C11 C 0.1052(5) 1.0966(4) 0.2686(2) 0.0688(10) Uani 1 1 d D
H11 H -0.0128 1.1827 0.2617 0.083 Uiso 1 1 calc R
C12 C 0.2662(5) 1.0633(4) 0.2186(2) 0.0684(10) Uani 1 1 d D
H12 H 0.2550 1.1268 0.1775 0.082 Uiso 1 1 calc R
C13 C 0.4436(5) 0.9370(4) 0.22879(18) 0.0546(8) Uani 1 1 d D
H13 H 0.5505 0.9176 0.1950 0.066 Uiso 1 1 calc R
C14 C 0.5938(4) 0.5476(3) 0.31785(15) 0.0449(7) Uani 1 1 d D
C15 C 0.6341(5) 0.4566(4) 0.38056(18) 0.0573(8) Uani 1 1 d D
H15 H 0.7048 0.4798 0.4159 0.069 Uiso 1 1 calc R
C16 C 0.5694(5) 0.3309(4) 0.3908(2) 0.0734(11) Uani 1 1 d D
H16 H 0.5982 0.2702 0.4329 0.088 Uiso 1 1 calc R
C17 C 0.4632(5) 0.2946(4) 0.3396(2) 0.0739(11) Uani 1 1 d D
H17 H 0.4218 0.2093 0.3465 0.089 Uiso 1 1 calc R
C18 C 0.4200(5) 0.3861(4) 0.2785(2) 0.0632(9) Uani 1 1 d D
H18 H 0.3473 0.3636 0.2437 0.076 Uiso 1 1 calc R
C19 C 0.4826(4) 0.5111(4) 0.26796(18) 0.0529(8) Uani 1 1 d D
H19 H 0.4497 0.5729 0.2263 0.063 Uiso 1 1 calc R
C20 C 0.8107(4) 0.6595(3) 0.23756(15) 0.0442(7) Uani 1 1 d D
C21 C 0.9139(4) 0.7616(4) 0.22638(16) 0.0497(7) Uani 1 1 d D
H21 H 0.8822 0.8512 0.2568 0.060 Uiso 1 1 calc R
C22 C 1.0602(4) 0.7330(4) 0.17180(17) 0.0516(8) Uani 1 1 d D
H22 H 1.1279 0.8017 0.1662 0.062 Uiso 1 1 calc R
C23 C 1.1080(4) 0.6010(4) 0.12469(17) 0.0530(8) Uani 1 1 d D
C24 C 1.0048(5) 0.5012(4) 0.13337(18) 0.0594(9) Uani 1 1 d D
H24 H 1.0339 0.4142 0.1015 0.071 Uiso 1 1 calc R
C25 C 0.8573(5) 0.5293(4) 0.18946(18) 0.0539(8) Uani 1 1 d D
H25 H 0.7895 0.4607 0.1948 0.065 Uiso 1 1 calc R
C26 C 1.2769(5) 0.5604(4) 0.06963(18) 0.0601(9) Uani 1 1 d D
O1 O 1.3011(4) 0.4493(4) 0.02413(16) 0.0939(9) Uani 1 1 d D
H1 H 1.3999 0.4354 -0.0030 0.141 Uiso 1 1 calc R
O2 O 1.3891(4) 0.6376(4) 0.07013(16) 0.0860(8) Uani 1 1 d D
C27 C 1.0033(11) 0.9365(8) -0.0218(4) 0.165(6) Uani 0.50 1 d PDU
C28 C 1.1664(12) 0.8711(11) -0.0704(4) 0.159(4) Uani 0.50 1 d PDU
C29 C 1.3141(13) 0.9220(12) -0.0741(4) 0.149(4) Uani 0.50 1 d PDU
C30 C 1.3320(18) 1.0208(16) -0.0237(8) 0.227(6) Uani 0.50 1 d PDU
C31 C 1.1583(16) 1.1005(16) 0.0173(9) 0.187(7) Uani 0.50 1 d PDU
O3 O 1.181(2) 0.754(2) -0.1024(12) 0.371(10) 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'
N N 0.0061 0.0033 '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
C20 C1 C8 111.7(2) . .
C20 C1 C14 111.7(2) . .
C8 C1 C14 105.9(2) . .
C20 C1 C2 104.9(2) . .
C8 C1 C2 111.8(2) . .
C14 C1 C2 111.0(2) . .
C3 C2 C7 118.0(3) . .
C3 C2 C1 123.3(2) . .
C7 C2 C1 118.7(2) . .
C2 C3 C4 120.5(3) . .
C5 C4 C3 121.1(3) . .
C4 C5 C6 118.8(3) . .
C5 C6 C7 119.8(3) . .
C2 C7 C6 121.8(3) . .
C9 C8 C13 117.7(3) . .
C9 C8 C1 119.3(2) . .
C13 C8 C1 122.9(2) . .
C8 C9 C10 122.0(3) . .
C11 C10 C9 119.9(3) . .
C10 C11 C12 118.9(3) . .
C13 C12 C11 121.2(3) . .
C12 C13 C8 120.3(3) . .
C15 C14 C19 117.5(3) . .
C15 C14 C1 123.4(3) . .
C19 C14 C1 119.0(2) . .
C14 C15 C16 120.3(3) . .
C17 C16 C15 121.1(3) . .
C18 C17 C16 118.7(3) . .
C17 C18 C19 120.6(3) . .
C18 C19 C14 121.7(3) . .
C25 C20 C21 117.7(3) . .
C25 C20 C1 123.2(3) . .
C21 C20 C1 119.1(2) . .
C22 C21 C20 121.7(3) . .
C21 C22 C23 120.2(3) . .
C24 C23 C22 119.2(3) . .
C24 C23 C26 119.9(3) . .
C22 C23 C26 120.8(3) . .
C23 C24 C25 120.6(3) . .
C20 C25 C24 120.6(3) . .
O1 C26 O2 123.3(3) . .
O1 C26 C23 117.7(3) . .
O2 C26 C23 119.1(3) . .
C31 C27 C28 126.4(8) 2_775 .
C31 C27 C27 116.6(9) 2_775 2_775
C28 C27 C27 116.8(9) . 2_775
O3 C28 C29 120.3(9) . .
O3 C28 C27 116.6(10) . .
C29 C28 C27 122.4(9) . .
C28 C29 C30 122.3(9) . .
C29 C30 C31 112.8(11) . .
C27 C31 C30 126.6(11) 2_775 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C20 1.549(4) .
C1 C8 1.553(4) .
C1 C14 1.554(4) .
C1 C2 1.564(4) .
C2 C3 1.381(4) .
C2 C7 1.383(4) .
C3 C4 1.388(4) .
C4 C5 1.378(4) .
C5 C6 1.384(5) .
C6 C7 1.385(4) .
C8 C9 1.371(4) .
C8 C13 1.394(4) .
C9 C10 1.398(4) .
C10 C11 1.365(5) .
C11 C12 1.385(5) .
C12 C13 1.384(4) .
C14 C15 1.386(4) .
C14 C19 1.387(4) .
C15 C16 1.389(5) .
C16 C17 1.378(5) .
C17 C18 1.364(5) .
C18 C19 1.374(4) .
C20 C25 1.394(4) .
C20 C21 1.400(4) .
C21 C22 1.369(4) .
C22 C23 1.393(4) .
C23 C24 1.379(5) .
C23 C26 1.479(4) .
C24 C25 1.394(4) .
C26 O1 1.261(4) .
C26 O2 1.264(5) .
C27 C31 1.346(9) 2_775
C27 C28 1.382(8) .
C27 C27 1.384(9) 2_775
C28 O3 1.174(9) .
C28 C29 1.325(9) .
C29 C30 1.337(9) .
C30 C31 1.376(9) .
C31 C27 1.346(9) 2_775
