Diindenopyrenes: Extended 1,6- and 1,8-Pyrenoquinodimethanes with Singlet Diradical Characters.
Hibi, Daijiro; Kitabayashi, Kenichi; Fujita, Kazuya; Takeda, Takashi; Tobe, Yoshito; The Journal of organic chemistry 81 (2016) 3735–3743; doi:10.1021/acs.joc.6b00389

data_4036731
_publ_section_title
;
 Diindenopyrenes: Extended 1,6- and 1,8-Pyrenoquinodimethanes with Singlet
 Diradical Characters.
;
_journal_issue                   9
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3735
_journal_page_last               3743
_journal_paper_doi               10.1021/acs.joc.6b00389
_journal_volume                  81
_journal_year                    2016
_chemical_formula_sum            'C55 H49 Cl2 I'
_chemical_formula_weight         907.74
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.849(3)
_cell_angle_beta                 77.882(2)
_cell_angle_gamma                64.901(2)
_cell_formula_units_Z            4
_cell_length_a                   16.0224(12)
_cell_length_b                   16.2752(14)
_cell_length_c                   18.4727(16)
_cell_measurement_reflns_used    18951
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      54.87
_cell_measurement_theta_min      3.015
_cell_volume                     4235.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1212
_diffrn_reflns_av_sigmaI/netI    0.1670
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40946
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.4490
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.763
_refine_diff_density_min         -2.195
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         18981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0987P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.2217
_reflns_number_gt                9972
_reflns_number_total             18981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo6b00389_si_002.cif
_cod_data_source_block           hibi13
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4036731