N^1^,N^1^-Dimethyl-N^5^-dithiocarboxybiguanide
Tetsuzo Ito; Hiroshi Ohki; Takayuki Suyama; Acta Crystallographica, Section E 60 (2004) o1396–o1397; doi:10.1107/S1600536804017775

data_2204069
_publ_section_title
;
N^1^,N^1^-Dimethyl-N^5^-dithiocarboxybiguanide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1396
_journal_page_last               o1397
_journal_paper_doi               10.1107/S1600536804017775
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C5 H11 N5 S2'
_chemical_formula_moiety         'C5 H11 N5 S2'
_chemical_formula_sum            'C5 H11 N5 S2'
_chemical_formula_weight         205.33
_chemical_melting_point          308
_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'
_cell_angle_alpha                90
_cell_angle_beta                 111.210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.979(2)
_cell_length_b                   11.888(3)
_cell_length_c                   10.618(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      16.3
_cell_measurement_theta_min      15.2
_cell_volume                     938.9(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
;
CrystalStructure (Molecular Structure Corporation & Rigaku, 2002)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  CrystalStructure
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_device_type  'Rigaku AFC-5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.001
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2419
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.09
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432.00
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.713
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1517
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0367
_reflns_number_gt                1517
_reflns_number_total             2158
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ob6385.cif
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2204069