Superoctazethrene: An Open-Shell Graphene-like Molecule Possessing Large Diradical Character but Still with Reasonable Stability.
Zeng, Wangdong; Gopalakrishna, Tullimilli Y.; Phan, Hoa; Tanaka, Takayuki; Herng, Tun Seng; Ding, Jun; Osuka, Atsuhiro; Wu, Jishan; Journal of the American Chemical Society 140 (2018) 14054–14058; doi:10.1021/jacs.8b09075

data_4133225
_publ_section_title
;
 Superoctazethrene: An Open-Shell Graphene-like Molecule Possessing Large
 Diradical Character but Still with Reasonable Stability.
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14054
_journal_page_last               14058
_journal_paper_doi               10.1021/jacs.8b09075
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C90 H68 Cl8, C7, C2 N'
_chemical_formula_sum            'C99 H67 Cl8 N'
_chemical_formula_weight         1554.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                74.875(6)
_cell_angle_beta                 89.235(6)
_cell_angle_gamma                89.210(6)
_cell_formula_units_Z            2
_cell_length_a                   13.0759(9)
_cell_length_b                   13.5700(11)
_cell_length_c                   22.5690(16)
_cell_measurement_reflns_used    3255
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      65.56
_cell_measurement_theta_min      3.35
_cell_volume                     3865.4(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1798
_diffrn_reflns_av_unetI/netI     0.1628
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45562
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        62.488
_diffrn_reflns_theta_max         62.488
_diffrn_reflns_theta_min         2.028
_exptl_absorpt_coefficient_mu    3.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.941
_exptl_transmission_factor_min   0.652
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         11976
_refine_ls_number_restraints     314
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.2775
_refine_ls_R_factor_gt           0.1169
_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^)+(0.1800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2877
_refine_ls_wR_factor_ref         0.4086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3447
_reflns_number_total             11976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09075_si_003.cif
_cod_data_source_block           180606wu
_cod_database_code               4133225
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.625
_shelx_estimated_absorpt_t_max   0.941
_shelx_res_checksum              9577
_shelx_hkl_checksum              53576