Isomers among the carbon sulfides C4S6–synthesis and crystal structures of alpha,alpha-C4S6, alpha,beta-C4S6, and of a second polymorph of the diiodine adduct alpha,beta-C4S6.I2.
Beck, Johannes; Daniels, Jörg; Roloff, Albrecht; Wagner, Norbert; Dalton transactions (Cambridge, England : 2003)  (2006) 1174–1180; doi:10.1039/b511746a

data_7006521
_publ_section_title
;
 Isomers among the carbon sulfides C4S6--synthesis and crystal
 structures of alpha,alpha-C4S6, alpha,beta-C4S6, and of a second
 polymorph of the diiodine adduct alpha,beta-C4S6.I2.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1174
_journal_page_last               1180
_journal_paper_doi               10.1039/b511746a
_journal_year                    2006
_chemical_formula_sum            'C4 I2 S6'
_chemical_formula_weight         494.20
_chemical_melting_point          227
_chemical_name_common
'1,3,6,7-Tetrathiapentalene-2,5-bisthione - diiodine'
_chemical_name_systematic
;
1,3,6,7-Tetrathiapentalene-2,5-bisthione - diiodine

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 116.78(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.443(4)
_cell_length_b                   9.9217(14)
_cell_length_c                   16.375(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2239.9(10)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92(Giaccovazzo, 1993)'
_diffrn_ambient_temperature      293(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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2839
_diffrn_reflns_theta_full        53.96
_diffrn_reflns_theta_max         53.96
_diffrn_reflns_theta_min         5.49
_exptl_absorpt_coefficient_mu    54.142
_exptl_absorpt_correction_T_max  0.4553
_exptl_absorpt_correction_T_min  0.0430
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    2.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.017
_refine_diff_density_min         -1.804
_refine_diff_density_rms         0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0848P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                1132
_reflns_number_total             1359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b511746a.txt
_cod_data_source_block           C4S6-I2
_cod_original_cell_volume        2239.7(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7006521