[(Methylcarbamothioyl)disulfanyl]methyl <i>N</i>-methylcarbamodithioate
Khan, Hizbullah; Aziz, Muhammad; Neuhausen, Christine; Murtaza, Ghulam; Shaheen, Farkhanda; Acta Crystallographica Section E 66 (2010) o2671–; doi:10.1107/S160053681003833X

data_2227870
_publ_section_title
;
 [(Methylcarbamothioyl)disulfanyl]methyl
 <i>N</i>-methylcarbamodithioate
;
_journal_coeditor_code           OM2358
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2671
_journal_paper_doi               10.1107/S160053681003833X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C5 H10 N2 S5'
_chemical_formula_moiety         'C5 H10 S5 N2'
_chemical_formula_sum            'C5 H10 N2 S5'
_chemical_formula_weight         258.45
_chemical_name_systematic
;
[(Methylcarbamothioyl)disulfanyl]methyl <i>N</i>-methylcarbamodithioate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.23(3)
_cell_angle_beta                 96.85(3)
_cell_angle_gamma                102.74(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1880(10)
_cell_length_b                   7.884(2)
_cell_length_c                   10.219(2)
_cell_measurement_temperature    293(2)
_cell_volume                     546.0(2)
_computing_cell_refinement       'X-RED32 (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.93
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \w
_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  0.1008
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4080
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.0335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                1924
_reflns_number_total             2077
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2358.cif
_cod_data_source_block           I
_cod_database_code               2227870
_cod_database_fobs_code          2227870