Thermal conversion of a pyridine-bridged bisdithiazolyl radical to a zwitterionic bisdithiazolopyridone
Winter, Stephen M.; Roberts, Ryan J.; Mailman, Aaron; Cvrkalj, Kristina; Assoud, Abdeljalil; Oakley, Richard T.; Chemical Communications 46 (2010) 4496–4498; doi:10.1039/c0cc00775g

data_7111743
_publ_section_title
;
 Thermal conversion of a pyridine-bridged bisdithiazolyl radical to a
 zwitterionic bisdithiazolopyridone
;
_journal_issue                   25
_journal_name_full               'Chemical Communications'
_journal_page_first              4496
_journal_page_last               4498
_journal_paper_doi               10.1039/c0cc00775g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C6 H3 N3 O S4'
_chemical_formula_weight         261.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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            8
_cell_length_a                   11.1845(10)
_cell_length_b                   14.4724(12)
_cell_length_c                   11.3596(10)
_cell_measurement_temperature    296(2)
_cell_volume                     1838.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20292
_diffrn_reflns_theta_full        30.46
_diffrn_reflns_theta_max         30.46
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.9537
_exptl_absorpt_correction_T_min  0.8949
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0011(2)
_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   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0133P)^2^+1.2977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                2124
_reflns_number_total             2802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC00775Gsup1.cif
_cod_data_source_block           omebpme_0ma
_cod_database_code               7111743