Isostructural bisdithiazolyl and bisthiaselenazolyl radicals: trends in bandwidth and conductivity.
Brusso, Jaclyn L.; Derakhshan, Shahab; Itkis, Mikhail E.; Kleinke, Holger; Haddon, Robert C.; Oakley, Richard T.; Reed, Robert W.; Richardson, John F.; Robertson, Craig M.; Thompson, Laurence K.; Inorganic chemistry 45 (2006) 10958–10966; doi:10.1021/ic061687c

data_4350629
_publ_section_title
;
 Isostructural bisdithiazolyl and bisthiaselenazolyl radicals: trends in
 bandwidth and conductivity.
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10958
_journal_page_last               10966
_journal_paper_doi               10.1021/ic061687c
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C13 H10 N3 S4'
_chemical_formula_sum            'C13 H10 N3 S4'
_chemical_formula_weight         336.48
_chemical_name_common            PhBPEt
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-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                85.129(4)
_cell_angle_beta                 75.059(4)
_cell_angle_gamma                70.421(4)
_cell_formula_units_Z            8
_cell_length_a                   10.327(2)
_cell_length_b                   15.407(4)
_cell_length_c                   19.409(4)
_cell_measurement_reflns_used    7128
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.58
_cell_volume                     2811.2(11)
_computing_cell_refinement       'SAINT 6.22 (Bruker, 2001)'
_computing_data_collection       'SMART 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT 6.22 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker, 2001)'
_computing_publication_material  'SHELXTL 6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17508
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.09
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (George Sheldrick)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       0.0044(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         7824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0891P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1763
_reflns_number_gt                5496
_reflns_number_total             7824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061687csi20061007_094548.cif
_cod_data_source_block           phbpet
_cod_original_cell_volume        2811.3(11)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350629