A Magnetically Robust Triplet Ground State Sulfur-Hydrocarbon Diradical Dication.
Tang, Shuxuan; Zhang, Li; Ruan, Huapeng; Zhao, Yue; Wang, Xinping; Journal of the American Chemical Society 142 (2020) 7340–7344; doi:10.1021/jacs.0c02141

data_4134730
_publ_section_title
;
 A Magnetically Robust Triplet Ground State Sulfur-Hydrocarbon Diradical
 Dication.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7340
_journal_page_last               7344
_journal_paper_doi               10.1021/jacs.0c02141
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C66 H46 Al F36 O4 S4'
_chemical_formula_weight         1742.25
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 98.337(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.5825(9)
_cell_length_b                   10.9770(6)
_cell_length_c                   30.8704(13)
_cell_measurement_reflns_used    9039
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.23
_cell_volume                     7236.3(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            54380
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.375
_diffrn_reflns_theta_min         1.971
_exptl_absorpt_coefficient_mu    0.284
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       block
_exptl_crystal_F_000             3500
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1430
_refine_ls_number_reflns         13242
_refine_ls_number_restraints     8715
_refine_ls_restrained_S_all      1.436
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0841
_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^)+(0.0800P)^2^+17.0553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2027
_refine_ls_wR_factor_ref         0.2323
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7886
_reflns_number_total             13242
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c02141_si_002.cif
_cod_data_source_block           TSX02_0m
_cod_depositor_comments
'Adding full bibliography for 4134728--4134730.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134730
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.945
_shelx_res_checksum              57816
_shelx_hkl_checksum              24055