Prototypal Dithiazolodithiazolyl Radicals: Synthesis, Structures, and Transport Properties
Leanne Beer; James F. Britten; Jaclyn L. Brusso; A. Wallace Cordes; Robert C. Haddon; Mikhail E. Itkis; Douglas S. MacGregor; Richard T. Oakley; Robert W. Reed; Craig M. Robertson; Journal of the American Chemical Society 125 (2003) 14394–14403; doi:10.1021/ja0371350

data_4114384
_publ_section_title
;
 Prototypal Dithiazolodithiazolyl Radicals: Synthesis, Structures, and
 Transport Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14394
_journal_page_last               14403
_journal_paper_doi               10.1021/ja0371350
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C7 H6 N3 S4'
_chemical_formula_weight         260.39
_chemical_name_common            HBPEt
_chemical_name_systematic
; 
 4-Ethyl-4H-bis[1,2,3]dithiazolo[4,5-b:5',4'-e]pyridin-yl 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   refall
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.129(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9128(18)
_cell_length_b                   14.764(5)
_cell_length_c                   13.671(5)
_cell_measurement_reflns_used    8792
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_volume                     981.6(6)
_computing_cell_refinement       SAINT(Bruker)
_computing_data_collection       SMART(Bruker)
_computing_data_reduction        SAINT(Bruker)
_computing_molecular_graphics    'ORTEP3, v1.05, L.J.Farrugia, UnivGlasgow'
_computing_publication_material  'SHELXL-97 (Sheldric, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8793
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (George Sheldrick)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_description       needle
_exptl_crystal_F_000             532
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .02
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       none
_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   1.018
_refine_ls_hydrogen_treatment    difmap
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0490P)^2^+0.0489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                1614
_reflns_number_total             2246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0371350si20031009_014743.cif
_cod_data_source_block           jb629
_cod_database_code               4114384