The Albatrossenes: Large, Cleft-Containing, Polyphenyl Polycyclic Aromatic Hydrocarbons
Ling Tong; Douglas M. Ho; Nancy J. Vogelaar; Clarence E. Schutt; Robert A. Pascal; Journal of the American Chemical Society 119 (1997) 7291–7302; doi:10.1021/ja971261k

data_4117003
_publ_section_title
;
 The Albatrossenes: Large, Cleft-Containing, Polyphenyl Polycyclic
 Aromatic Hydrocarbons
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7291
_journal_page_last               7302
_journal_paper_doi               10.1021/ja971261k
_journal_volume                  119
_journal_year                    1997
_chemical_compound_source        'chemical synthesis'
_chemical_formula_moiety         C~114~H~78~
_chemical_formula_structural     'C~114~H~78~ . 2.5CHCl~3~'
_chemical_formula_sum            'C116.5 H80.5 Cl7.5'
_chemical_formula_weight         1746.34
_chemical_melting_point          516(1)
_chemical_name_systematic
; 
 1,3,5-Tris(pentaphenylphenyl)benzene 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'molecular replacement (PATSEE)'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.77(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.802(31)
_cell_length_b                   27.150(24)
_cell_length_c                   33.258(42)
_cell_measurement_temperature    298(2)
_cell_volume                     22133(4)
_computing_cell_refinement       SCALEPACK
_computing_data_collection       'Rigaku R-AXIS IIC, Version 2.1'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXL-93, Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'PATSEE (Egert and Sheldrick, 1985)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Rigaku RAXIS IIC'
_diffrn_measurement_method
'oscillations; 190~o~ data in 2~o~ increments'
_diffrn_radiation_monochromator  'double-focusing mirrors'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            103618
_diffrn_reflns_theta_max         46.70
_diffrn_reflns_theta_min         3.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.372
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             6096
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0059(4)
_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   1.003
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_hydrogen_treatment    'xyz riding, U(H) = 1.2U(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2054
_refine_ls_number_reflns         18850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_obs          0.1157
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2827P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3191
_refine_ls_wR_factor_obs         0.2978
_reflns_number_observed          14059
_reflns_number_total             18850
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja971261k_5.cif
_cod_data_source_block           96039
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2827P)^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^)+(0.2827P)^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_cell_volume        22133.1(439)
_cod_database_code               4117003