Crystal structure of trans-2,4-bis(sec-butyl)-2,4-bis((2-methyl-1- thioxo)butylsulfanyl)-1,3-dithietane, C~2~S~2~(C~4~H~9~)~2~(C~4~H~9~CS~2~) ~2~
Mahjoub, A.; Durif, A.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 541–542; doi:

data_8101850
_publ_section_title
;
Crystal structure of trans-2,4-bis(sec-butyl)-2,4-bis((2-methyl-1-
thioxo)butylsulfanyl)-1,3-dithietane, C~2~S~2~(C~4~H~9~)~2~(C~4~H~9~CS~2~)
~2~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              541
_journal_page_last               542
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C20 H36 S6 '
_chemical_formula_sum            'C20 H36 S6'
_chemical_formula_weight         468
_chemical_name_systematic
;
trans-2,4-bis(sec-butyl)-2,4-bis((2-methyl-1-thioxo)butylsufanyl)-1,3-
dithietane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90
_cell_angle_beta                 99.34(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.008(3)
_cell_length_b                   6.050(2)
_cell_length_c                   17.858(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      9.9
_cell_volume                     1280.2(6)
_computing_cell_refinement       'Enraf Nonius CAD4'
_computing_data_collection       'Enraf Nonius CAD4'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293.0
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       omega
_diffrn_orient_matrix_UB_11      0.00457
_diffrn_orient_matrix_UB_12      0.01994
_diffrn_orient_matrix_UB_13      0.05600
_diffrn_orient_matrix_UB_21      0.08283
_diffrn_orient_matrix_UB_22      0.02907
_diffrn_orient_matrix_UB_23      0.00484
_diffrn_orient_matrix_UB_31      -0.01548
_diffrn_orient_matrix_UB_32      0.16147
_diffrn_orient_matrix_UB_33      -0.00780
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  'graphite plate'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00483
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4172
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         1.15
_diffrn_standards_decay_%        -1.60
_diffrn_standards_interval_count 0
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_description       prism
_exptl_crystal_F_000             504.00
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.992
_refine_ls_goodness_of_fit_ref   1.992
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.0066
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00106|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0804
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                2503
_reflns_number_total             4061
_reflns_threshold_expression     I>3sigma(I)
_cod_data_source_file            1267-1628.cff
_cod_data_source_block           MAHJOU
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_original_formula_sum        'C20 H36 S6 '
_cod_database_code               8101850