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_4116999
_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 . 3.5C~6~H~5~NO~2~ . C~7~H~8~'
_chemical_formula_sum            'C138 H98.5 Br N3.5 O7'
_chemical_formula_weight         1997.61
_chemical_name_systematic
;
 1-Bromo-3,5-bis(1,3,4,5,6,7,8-heptaphenyl-2-naphthyl)benzene
 3.5Nitrobenzene/1.0Toluene 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                79.39(8)
_cell_angle_beta                 72.11(10)
_cell_angle_gamma                66.73(11)
_cell_formula_units_Z            2
_cell_length_a                   16.948(27)
_cell_length_b                   18.224(25)
_cell_length_c                   20.316(17)
_cell_measurement_temperature    298(2)
_cell_volume                     5471(13)
_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
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Rigaku RAXIS IIC'
_diffrn_measurement_method
'oscillations; 190~o~ data in 5~o~ increments'
_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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32618
_diffrn_reflns_theta_max         46.67
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    none
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.874
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0068(8)
_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   1.035
_refine_ls_goodness_of_fit_obs   1.081
_refine_ls_hydrogen_treatment    'xyz riding, U(H) = 1.2U(C), 1.5U(Cmethyl)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         9015
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_obs          0.1152
_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^)+(0.2619P)^2^+4.5871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3262
_refine_ls_wR_factor_obs         0.3084
_reflns_number_observed          7509
_reflns_number_total             9015
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja971261k_1.cif
_cod_data_source_block           96025a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2619P)^2^+4.5871P] 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^)+(0.2619P)^2^+4.5871P] 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        5471.6(124)
_cod_original_formula_sum        'C138 H98.50 Br N3.50 O7'
_cod_database_code               4116999