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_4126375
_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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 114.508(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8602(12)
_cell_length_b                   49.701(6)
_cell_length_c                   9.5330(11)
_cell_measurement_reflns_used    1638
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      2.40
_cell_volume                     4682.0(9)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.529
_diffrn_measured_fraction_theta_max 0.529
_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_unetI/netI     0.1041
_diffrn_reflns_Laue_measured_fraction_full 0.529
_diffrn_reflns_Laue_measured_fraction_max 0.529
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5284
_diffrn_reflns_point_group_measured_fraction_full 0.529
_diffrn_reflns_point_group_measured_fraction_max 0.529
_diffrn_reflns_theta_full        25.069
_diffrn_reflns_theta_max         25.069
_diffrn_reflns_theta_min         2.061
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.8619
_exptl_absorpt_correction_T_min  0.6644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
PROBLEM: _atom_site_aniso_label is missing 
RESPONSE: Terrible crystal.  Stack of plates. 
multi-component twin of which only two domains 
were resolved in 49:51 ratio.  All atoms refined isotropically. 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       plate
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.607
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.607
_refine_ls_R_factor_all          0.2106
_refine_ls_R_factor_gt           0.1696
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4202
_refine_ls_wR_factor_ref         0.4468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3559
_reflns_number_total             5284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b06848_si_003.cif
_cod_data_source_block           twin5
_cod_original_cell_volume        4681.9(9)
_cod_database_code               4126375
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              36673
_shelx_hkl_checksum              47333