Tetrathiophenalenyl radical and its disulfide-bridged dimer.
Beer, Leanne; Reed, Robert W.; Robertson, Craig M.; Oakley, Richard T.; Tham, Fook S.; Haddon, Robert C.; Organic letters 10 (2008) 3121–3123; doi:10.1021/ol801159z

data_1504787
_publ_section_title
;
 Tetrathiophenalenyl radical and its disulfide-bridged dimer.
;
_journal_issue                   14
_journal_name_full               'Organic letters'
_journal_page_first              3121
_journal_page_last               3123
_journal_paper_doi               10.1021/ol801159z
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C26 H10 S8'
_chemical_formula_weight         578.82
_chemical_name_common            TTPLY
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   18.403(6)
_cell_length_b                   8.002(3)
_cell_length_c                   14.417(5)
_cell_measurement_reflns_used    317
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.98
_cell_measurement_theta_min      3.04
_cell_volume                     2123.1(13)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3524
_diffrn_reflns_av_sigmaI/netI    0.1732
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22155
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2171
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1828
_refine_ls_R_factor_gt           0.0609
_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^)+(0.0446P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                980
_reflns_number_total             2171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol801159z-file006.cif
_cod_data_source_block           ttply_0m
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2123.0(12)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               1504787