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_7111742
_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            'C7 H6 F6 N3 O S4 Sb'
_chemical_formula_weight         512.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.3000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4861(4)
_cell_length_b                   13.7971(7)
_cell_length_c                   13.1136(7)
_cell_measurement_temperature    296(2)
_cell_volume                     1528.82(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14995
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    2.416
_exptl_absorpt_correction_T_max  0.9096
_exptl_absorpt_correction_T_min  0.6437
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'APEX II'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.521
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3002
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.513
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0178P)^2^+2.3927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                2524
_reflns_number_total             3002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC00775Gsup1.cif
_cod_data_source_block           meosb_b_0m
_cod_original_sg_symbol_H-M      P2_1/n
_cod_database_code               7111742