A Stable Anionic Dithiolene Radical.
Wang, Yuzhong; Hickox, Hunter P.; Xie, Yaoming; Wei, Pingrong; Blair, Soshawn A.; Johnson, Michael K.; Schaefer, 3rd, Henry F; Robinson, Gregory H.; Journal of the American Chemical Society 139 (2017) 6859–6862; doi:10.1021/jacs.7b03794

data_4126034
_publ_section_title
;
 A Stable Anionic Dithiolene Radical.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6859
_journal_page_last               6862
_journal_paper_doi               10.1021/jacs.7b03794
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C46 H67 Li N2 O3 S2'
_chemical_formula_weight         767.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.249(3)
_cell_length_b                   17.855(4)
_cell_length_c                   22.121(5)
_cell_measurement_reflns_used    3648
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.575
_cell_measurement_theta_min      2.281
_cell_volume                     4838.0(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52318
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_correction_T_min  0.9713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         8533
_refine_ls_number_restraints     784
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1630
_reflns_number_gt                3926
_reflns_number_total             8533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b03794_si_002.cif
_cod_data_source_block           compoud3
_cod_depositor_comments
'Adding full bibliography for 4126034--4126036.cif.'
_cod_original_cell_volume        4837.7(18)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4126034