An Alternating π-Stacked Bisdithiazolyl Radical Conductor
Alicea A. Leitch; Robert W. Reed; Craig M. Robertson; James F. Britten; Xueyang Yu; Richard A. Secco; Richard T. Oakley; Journal of the American Chemical Society 129 (2007) 7903–7914; doi:10.1021/ja071218p

data_4109563
_publ_contact_author             'Professor Richard Oakley'
_publ_contact_author_email       oakley@uwaterloo.ca
_publ_section_title
;
 An Alternating \p-Stacked Bisdithiazolyl Radical Conductor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7903
_journal_page_last               7914
_journal_paper_doi               10.1021/ja071218p
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C5 H3 N4 S4'
_chemical_formula_sum            'C5 H3 N4 S4'
_chemical_formula_weight         247.35
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.004(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.244(2)
_cell_length_b                   6.5344(17)
_cell_length_c                   27.035(7)
_cell_measurement_reflns_used    669
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      22.61
_cell_measurement_theta_min      2.67
_cell_volume                     1633.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1853
_diffrn_reflns_av_sigmaI/netI    0.1517
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            21441
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_correction_T_min  0.8085
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4040
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1930
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0663P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1836
_reflns_number_gt                1778
_reflns_number_total             4040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja071218psi20070222_084112.cif
_cod_data_source_block           88k_p21c
_cod_database_code               4109563