Chrysaorenes: assembling coronoid hydrocarbons via the fold-in synthesis.
Majewski, Marcin A.; Lis, Tadeusz; Cybińska, Joanna; Stępień, Marcin; Chemical communications (Cambridge, England) 51 (2015) 15094–15097; doi:10.1039/c5cc06046j

data_7117870
_publ_section_title
;
 Chrysaorenes: assembling coronoid hydrocarbons via the fold-in synthesis.
;
_journal_issue                   82
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              15094
_journal_page_last               15097
_journal_paper_doi               10.1039/c5cc06046j
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C76 H64 Br8, 2(C7 H8)'
_chemical_formula_sum            'C90 H80 Br8'
_chemical_formula_weight         1800.82
_chemical_name_systematic
(3,3',3'',3''',6,6',6'',6'''-octabromo-9,9',9'',9''',9''''9''''',9'''''',9'''''''-octaethyl)[2.2.2.2]-(2,7)-fluorenephanetetraene
_chemical_properties_physical    Light-sensitive
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-17 deposited with the CCDC.
2015-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.202(5)
_cell_length_b                   17.637(1)
_cell_length_c                   14.745(8)
_cell_measurement_temperature    79.9(4)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     7594(4)
_computing_cell_refinement       'CrysAlis CCD, Agilent Technologies (2011)'
_computing_data_collection       'CrysAlis CCD, Agilent Technologies (2011)'
_computing_data_reduction        'CrysAlis CCD, Agilent Technologies (2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      79.9(4)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'KUMA KM4 CCD \k-geometry diffractometer'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34296
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         30.74
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    4.271
_exptl_absorpt_correction_T_max  0.325
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis RED, Agilent Technologies (2011)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3600
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform, methanol'
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.38
_refine_diff_density_max         2.893
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         10861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+24.6014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                7693
_reflns_number_total             10861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc06046j3.cif
_cod_data_source_block           4cfan1
_cod_original_cell_volume        7594(1)
_cod_database_code               7117870