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_4117001
_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        'see text'
_chemical_formula_structural     C~110~H~74~
_chemical_formula_sum            'C110 H74'
_chemical_formula_weight         1395.69
_chemical_name_systematic
; 
 1,3-bis(heptaphenyl-1-naphthyl)benzene 
;
_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                114.89(7)
_cell_angle_beta                 100.08(9)
_cell_angle_gamma                90.61(8)
_cell_formula_units_Z            4
_cell_length_a                   12.433(12)
_cell_length_b                   25.507(19)
_cell_length_c                   27.736(47)
_cell_measurement_reflns_used    11880
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      46.45
_cell_measurement_theta_min      3.26
_cell_volume                     7821(17)
_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    'CRUNCH (de Gelder et al., 1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Rigaku R-Axis IIC'
_diffrn_measurement_method       'oscillations; 2^o^ and 3^o^ per image'
_diffrn_radiation_monochromator  'double-focussing mirrors'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  3.2000
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11880
_diffrn_reflns_theta_max         46.45
_diffrn_reflns_theta_min         3.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_hydrogen_treatment    'xyz riding, U(H) = 1.2U(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1981
_refine_ls_number_reflns         11875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_restrained_S_obs      1.078
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_obs          0.0647
_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^)+(0.1370P)^2^+2.4070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1935
_refine_ls_wR_factor_obs         0.1831
_reflns_number_observed          10821
_reflns_number_total             11880
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja971261k_3.cif
_cod_data_source_block           96064
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1370P)^2^+2.4070P] 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^)+(0.1370P)^2^+2.4070P] 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        7820.3(163)
_cod_database_code               4117001