Structure of 5-[(1-amidiniohydrazono)ethyl]-4-methyl-2-methylthio-3<i>H</i>^+^-pyrimidinium dichloride hydrate, C~19~H~16~N~6~S^2+^.2Cl^{-^}.H~2~O
Cousson, A.; Nectoux, F.; Bachet, B.; Kokel, B.; Hubert-Habart, M.; Acta Crystallographica Section C 50 (1994) 286–289; doi:10.1107/S0108270193006638

data_2009445
_publ_section_title
;Structure of
 5-[(1-amidiniohydrazono)ethyl]-4-methyl-2-methylthio-3<i>H</i>^+^-pyrimidinium
 dichloride hydrate, C~19~H~16~N~6~S^2+^.2Cl^{-^}.H~2~O
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              286
_journal_page_last               289
_journal_paper_doi               10.1107/S0108270193006638
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C9 H16 N6 S1 2+ , 2Cl 1- , H2 O1'
_chemical_formula_sum            'C9 H18 Cl2 N6 O S'
_chemical_formula_weight         329.25
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                67.37(4)
_cell_angle_beta                 71.67(6)
_cell_angle_gamma                75.93(6)
_cell_formula_units_Z            2
_cell_length_a                   7.652(7)
_cell_length_b                   10.481(5)
_cell_length_c                   11.076(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      25.04
_cell_volume                     770.7(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2694
_diffrn_reflns_theta_max         66
_diffrn_standards_decay_%        <1.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.1
_exptl_absorpt_correction_T_max  1.698
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.69
_refine_ls_extinction_coef       15.9(9)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   0.92
_refine_ls_hydrogen_treatment    'refU (one U~eq~ for all H atoms)'
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2431
_refine_ls_R_factor_obs          0.073
_refine_ls_shift/esd_max         0.11
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.079
_reflns_number_observed          2431
_reflns_number_total             2685
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            du1034.cif
_cod_data_source_block           du1034_structure_1_of_1
_cod_original_cell_volume        771.0(10)
_cod_original_formula_sum        'C9 H18 Cl2 N6 O1 S1'
_cod_database_code               2009445