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_7213246
_publ_section_title
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 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'
_chemical_formula_sum            'C26 H20 O2'
_chemical_formula_weight         364.42
_chemical_melting_point          541.15
_chemical_name_common
' 4-(triphenylmethyl)benzoic acid, unsolvated form '
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.390(2)
_cell_length_b                   15.477(2)
_cell_length_c                   33.858(2)
_cell_measurement_reflns_used    'Take 4 still photos'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     3872.5(12)
_computing_cell_refinement       'BioteX ver. 1.0 (MSC, 1995)'
_computing_data_collection       'BioteX ver. 1.0 (MSC, 1995)'
_computing_data_reduction        'BioteX ver. 1.0 (MSC, 1995)'
_computing_molecular_graphics    'SHELXTL-PC (Siemens, 1990)'
_computing_structure_refinement  'SHELXTL-PC (Siemens, 1990)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku RAXIS IIc'
_diffrn_measurement_method
;
Data was collected to 0.82\%A with 85% completeness by taking 40
oscillation photos in the range of 0 - 180\%, \D\f = 4.5\%,
exposure time 10 min. per frame.  Crystal to detector distance is
78.021mm, background level -40.
;
_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  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            7212
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.156
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       plate
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.00067(11)
_refine_ls_extinction_method     'F^*^ = F [ 1 + 0.002\cF^2^/sin(2\q) ]^-1/4^'
_refine_ls_goodness_of_fit_obs   1.37
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         1503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1600
_refine_ls_R_factor_obs          0.0494
_refine_ls_shift/esd_max         0.066
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s^2^(Fo) + 0.0002(Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0890
_refine_ls_wR_factor_obs         0.0529
_reflns_number_observed          1503
_reflns_number_total             2936
_reflns_observed_criterion       F>6sigma(F)
_cod_data_source_file            a909827esup1.cif
_cod_data_source_block           5.apohost
_cod_depositor_comments
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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 'Orthorhombic' changed to
'orthorhombic' 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) +
0.0002(Fo^2^)' 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) + 0.0002(Fo^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3872.5(14)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7213246