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_4134728
_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            'C34 H15 Al F36 O4 S2'
_chemical_formula_weight         1262.56
_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-2018/3
_cell_angle_alpha                92.410(4)
_cell_angle_beta                 98.443(4)
_cell_angle_gamma                103.385(4)
_cell_formula_units_Z            2
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_cell_length_b                   11.916(2)
_cell_length_c                   17.670(3)
_cell_measurement_reflns_used    4953
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.884
_cell_measurement_theta_min      2.338
_cell_volume                     2216.8(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0359
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11970
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.036
_exptl_absorpt_coefficient_mu    0.332
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         7633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0541P)^2^+3.7434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1416
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5591
_reflns_number_total             7633
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c02141_si_003.cif
_cod_data_source_block           A_a
_cod_depositor_comments
'Adding full bibliography for 4134728--4134730.cif.'
_cod_database_code               4134728
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.974
_shelx_res_checksum              48260
_shelx_hkl_checksum              57690