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_7006523
_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          280
_chemical_name_common            1,3-dithiolo-(4,5-d)-1,3-dithol-2,5-dithione
_chemical_name_systematic
;
1,3-dithiolo-(4,5-d)-1,3-dithol-2,5-dithione
;
_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                 102.546(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8050(2)
_cell_length_b                   6.6377(3)
_cell_length_c                   10.4310(5)
_cell_measurement_temperature    293(2)
_cell_volume                     392.33(3)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10403
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0297P)^2^+0.2442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                807
_reflns_number_total             895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b511746a.txt
_cod_data_source_block           a,a-C4S6
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        C4S6
_cod_database_code               7006523