Chiral Peropyrene: Synthesis, Structure, and Properties.
Yang, Wenlong; Longhi, Giovanna; Abbate, Sergio; Lucotti, Andrea; Tommasini, Matteo; Villani, Claudio; Catalano, Vincent J.; Lykhin, Aleksandr O.; Varganov, Sergey A.; Chalifoux, Wesley A.; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b06848

data_4126377
_publ_section_title
;
 Chiral Peropyrene: Synthesis, Structure, and Properties.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b06848
_journal_year                    2017
_chemical_formula_sum            'C62 H54 O4'
_chemical_formula_weight         863.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                96.317(2)
_cell_angle_beta                 109.352(2)
_cell_angle_gamma                116.970(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6105(18)
_cell_length_b                   14.975(2)
_cell_length_c                   15.350(2)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.547
_cell_measurement_theta_min      2.436
_cell_volume                     2501.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_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  0.0648
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56082
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.129
_diffrn_reflns_theta_min         1.479
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause. L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D.
(2015). J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.245
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         13466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0696P)^2^+0.0966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8780
_reflns_number_total             13466
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b06848_si_002.cif
_cod_data_source_block           wy037_0m_a_a
_cod_original_cell_volume        2501.5(6)
_cod_database_code               4126377
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.983
_shelxl_version_number           2014/6
_shelx_res_checksum              61552
_shelx_hkl_checksum              6746