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_7006522
_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_moiety         C4S6
_chemical_formula_sum            'C4 S6'
_chemical_formula_weight         240.40
_chemical_melting_point          199
_chemical_name_common            1,3,6,7-Tetrathiapentalene-2,5-bisthione
_chemical_name_systematic
;
1,3,6,7-Tetrathiapentalene-2,5-bisthione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 105.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6437(12)
_cell_length_b                   10.4593(12)
_cell_length_c                   9.9010(12)
_cell_measurement_temperature    293(2)
_cell_volume                     761.2(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack(Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius Bruker kappa CCD'
_diffrn_measurement_method       CCD
_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  0.0969
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17444
_diffrn_reflns_theta_full        24.37
_diffrn_reflns_theta_max         24.37
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.702
_exptl_absorpt_correction_T_max  0.89600
_exptl_absorpt_correction_T_min  0.70784
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.0077(11)
_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   1.309
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.309
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0030P)^2^+4.6799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                1116
_reflns_number_total             1224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b511746a.txt
_cod_data_source_block           a,b-C4S6
_cod_original_cell_volume        761.21(17)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7006522