4-Tritylbenzoic acid. A molecular scaffold for wheel-and-axle host‒guest inclusion compounds with a supramolecular axis
Jetti, Ram K. R.; Xue, Feng; Mak, Thomas C. W.; Nangia, Ashwini; Journal of the Chemical Society, Perkin Transactions 2  (2000) 1223–; doi:10.1039/a909827e

data_7213238
_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 Cl)'
_chemical_formula_sum            'C29 H22.5 Cl0.5 O2'
_chemical_formula_weight         420.69
_chemical_melting_point          518.15
_chemical_name_common
'4-(triphenylmethyl)benzoic acid chlorobenzene clathrate '
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                89.190(10)
_cell_angle_beta                 85.750(10)
_cell_angle_gamma                68.230(10)
_cell_formula_units_Z            1
_cell_length_a                   7.3100(10)
_cell_length_b                   8.9940(10)
_cell_length_c                   18.454(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1123.5(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0924
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4765
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.134
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             442
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0152(71)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_goodness_of_fit_obs   1.224
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.224
_refine_ls_R_factor_all          0.1694
_refine_ls_R_factor_obs          0.0755
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1523P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2716
_refine_ls_wR_factor_obs         0.2204
_reflns_number_observed          2212
_reflns_number_total             4398
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a909827esup1.cif
_cod_data_source_block           5.Ph-Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value ' 245 deg C ' was changed to '518.15'
- it was converted from degrees Celsius(C) to Kelvins(K).

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^)+(0.1523P)^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^)+(0.1523P)^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_formula_sum        '(C26 H20 O2). 0.5(C6 H5 Cl) '
_cod_database_code               7213238