A dithietane of 2-methylpropanedithioic acid
Durif, André; Mahjoub, Ahmed; Zantour, Hédi; Masson, Serge; Saquet, Monique; Averbuch-Pouchot, Marie-Thérése; Acta Crystallographica Section E 59 (2003) o545–o546; doi:10.1107/S1600536803003167

data_2201955
_publ_section_title
;
 A dithietane of 2-methylpropanedithioic acid
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o545
_journal_page_last               o546
_journal_paper_doi               10.1107/S1600536803003167
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C16 H28 S6 '
_chemical_formula_sum            'C16 H28 S6'
_chemical_formula_weight         412.76
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.29(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.923(2)
_cell_length_b                   6.082(2)
_cell_length_c                   19.828(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.50
_cell_measurement_theta_min      10.0
_cell_volume                     1074.3(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  teXsan
_computing_structure_refinement
'teXsan (Molecular Structure Corporation, 1995)'
_computing_structure_solution
;
SIR92 (Altomare et al., 1993)
;
_diffrn_ambient_temperature      293
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_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
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_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0.14
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_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             440.00
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_ref   1.485
_refine_ls_hydrogen_treatment    noref
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_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/esd_mean        0.0034
_refine_ls_shift/su_max          0.0059
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00036|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0614
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                2261
_reflns_number_total             3084
_reflns_threshold_expression     I>2.50\s(I)
_cod_data_source_file            dn6050.cif
_cod_data_source_block           I
_cod_original_cell_volume        1074.3(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H28 S6 '
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