Expanding the scope of peropyrenes and teropyrenes through a facile InCl3-catalyzed multifold alkyne benzannulation
Yang, Wenlong; Kazemi, Rezvan R.; Karunathilake, Nelum; Catalano, Vincent J.; Alpuche-Aviles, Mario A.; Chalifoux, Wesley A.; Organic Chemistry Frontiers 5 (2018) 2288–; doi:10.1039/C8QO00389K

data_1554332
_publ_section_title
;
 Expanding the scope of peropyrenes and teropyrenes through a facile
 InCl3-catalyzed multifold alkyne benzannulation
;
_journal_issue                   15
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              2288
_journal_paper_doi               10.1039/C8QO00389K
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C95.5 H118 Cl4.5 O4.93'
_chemical_formula_weight         1504.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-01 deposited with the CCDC.
2018-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.6319(10)
_cell_angle_gamma                90
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_cell_length_b                   18.3488(10)
_cell_length_c                   15.6332(8)
_cell_measurement_reflns_used    8911
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.33
_cell_measurement_theta_min      2.32
_cell_volume                     4336.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
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_diffrn_reflns_limit_l_max       18
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6807
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            purple
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_exptl_crystal_description       block
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_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.54(14)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         15279
_refine_ls_number_restraints     209
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_refine_ls_R_factor_all          0.1041
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1619P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                11657
_reflns_number_total             15279
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qo00389k2.cif
_cod_data_source_block           wy073_0m
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C95.50 H118 Cl4.50 O4.93'
_cod_database_code               1554332
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_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              67632
_shelx_hkl_checksum              91333