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_4117000
_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~73~Br . C~6~H~5~NO~2~'
_chemical_formula_sum            'C116 H78 Br N O2'
_chemical_formula_weight         1597.70
_chemical_name_systematic
;
 1-Bromo-3,5-bis(1,3,4,5,6,7,8-heptaphenyl-2-naphthyl)benzene
 Nitrobenzene Solvate
;
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                77.741(9)
_cell_angle_beta                 72.291(8)
_cell_angle_gamma                85.612(8)
_cell_formula_units_Z            2
_cell_length_a                   16.922(2)
_cell_length_b                   13.627(2)
_cell_length_c                   20.291(3)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      8.317
_cell_measurement_theta_min      2.367
_cell_volume                     4355.3(11)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXL-93, Siemens SHELXTL'
_computing_structure_refinement  SHELXL-93
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      230(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.4323
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11843
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    none
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.684
_refine_ls_goodness_of_fit_obs   1.093
_refine_ls_hydrogen_treatment    'xyz riding, U(H) = 1.2U(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         11263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.741
_refine_ls_restrained_S_obs      1.093
_refine_ls_R_factor_all          0.2411
_refine_ls_R_factor_obs          0.0788
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1886
_refine_ls_wR_factor_obs         0.1326
_reflns_number_observed          2819
_reflns_number_total             11266
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja971261k_2.cif
_cod_data_source_block           96025b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0414P)^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^)+(0.0414P)^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 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'heavy-atom method' was changed
to 'heavy'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        4355(1)
_cod_database_code               4117000