EPR studies on the thiophenodithiazolyl radical, C4H2S3N.
Alberola, Antonio; Farley, Robert D.; Humphrey, Simon M.; McManus, Gordon D.; Murphy, Damien M.; Rawson, Jeremy M.; Dalton transactions (Cambridge, England : 2003)  (2005) 3838–3845; doi:10.1039/b508912c

data_7008812
_publ_section_title
;
 EPR studies on the thiophenodithiazolyl radical, C4H2S3N.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3838
_journal_page_last               3845
_journal_paper_doi               10.1039/b508912c
_journal_year                    2005
_chemical_formula_moiety         'C4 H2 N O2 S4, As F6'
_chemical_formula_sum            'C4 H2 As F6 N O2 S4'
_chemical_formula_weight         413.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 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                   15.7052(10)
_cell_length_b                   8.2312(6)
_cell_length_c                   10.9601(8)
_cell_measurement_temperature    180(2)
_cell_volume                     1416.84(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       'Thin slice \w and \f 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2336
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    3.046
_exptl_absorpt_correction_T_max  0.8626
_exptl_absorpt_correction_T_min  0.7504
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.366
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2336
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          3.929
_refine_ls_shift/su_mean         0.172
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1343P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1900
_reflns_number_gt                1812
_reflns_number_total             2336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b508912c.txt
_cod_data_source_block           jr9918
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7008812