Structures of 1-cyano-2,2-bis(methylthio)vinyl <i>N</i>,<i>N</i>-dimethyldithiocarbamate (2) and 1,2,2-tris(methylthio)vinyl <i>N</i>,<i>N</i>-dimethyldithiocarbamate (3)
Heinemann, F.; Dölling, W.; Hartung, H.; Acta Crystallographica Section C 48 (1992) 2266–2268; doi:10.1107/S0108270192007479

data_2000413
_publ_section_title
;
 Structures of 1-cyano-2,2-bis(methylthio)vinyl
 <i>N</i>,<i>N</i>-dimethyldithiocarbamate (2) and
 1,2,2-tris(methylthio)vinyl <i>N</i>,<i>N</i>-dimethyldithiocarbamate
 (3)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2266
_journal_page_last               2268
_journal_paper_doi               10.1107/S0108270192007479
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C8 H15 N S5'
_chemical_formula_weight         285.54
_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
_cell_angle_beta                 100.85(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.203(2)
_cell_length_b                   9.042(2)
_cell_length_c                   13.693(2)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    291
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      12
_cell_volume                     1362.3(4)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2025
_diffrn_reflns_theta_max         57.5
_diffrn_standards_decay_%        '4.2, 5.2 '
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    7.33
_exptl_absorpt_correction_T_max  1.391
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       Irregular
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.405
_refine_ls_goodness_of_fit_obs   5.26
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1497
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.366
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          1497
_reflns_number_total             1813
_reflns_observed_criterion       I>=3.92\s(I)
_cod_data_source_file            sh1007.cif
_cod_data_source_block           sh1007b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1362.2
_cod_original_formula_sum        'C8 H15 N1 S5'
_cod_database_code               2000413