<i>N</i>-(4-Methylpiperazin-4-ium-1-yl)dithiocarbamate sesquihydrate
Mietlarek-Kropidłowska, Anna; Chojnacki, Jarosław; Wityk, Paweł; Wieczór, Miłosz; Becker, Barbara; Acta Crystallographica Section E 68 (2012) o1717–; doi:10.1107/S1600536812020521

data_2235166
_publ_section_title
;
 <i>N</i>-(4-Methylpiperazin-4-ium-1-yl)dithiocarbamate sesquihydrate
;
_journal_coeditor_code           NC2276
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1717
_journal_paper_doi               10.1107/S1600536812020521
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C6 H13 N3 S2, 1.5H2 O'
_chemical_formula_moiety         'C6 H13 N3 S2, 1.5(H2 O)'
_chemical_formula_sum            'C6 H16 N3 O1.5 S2'
_chemical_formula_weight         218.34
_chemical_melting_point          402
_chemical_name_systematic
;
<i>N</i>-(4-Methylpiperazin-4-ium-1-yl)dithiocarbamate sesquihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 119.920(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.3560(18)
_cell_length_b                   6.8191(3)
_cell_length_c                   15.7067(10)
_cell_measurement_reflns_used    2050
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.7126
_cell_measurement_theta_min      2.6111
_cell_volume                     2168.2(3)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia,1997) and Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kuma KM-4-CCD Sapphire2'
_diffrn_measurement_method       '\w scans'
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3755
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.95219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2024
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0755P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                1674
_reflns_number_total             2024
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2276.cif
_cod_data_source_block           I
_cod_original_cell_volume        2168.2(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C6 H16 N3 O1.50 S2'
_cod_database_code               2235166
_cod_database_fobs_code          2235166