Sodium piperidine-1-carbodithioate dihydrate
Mafud, Ana C.; Gambardella, Maria Teresa P.; Acta Crystallographica Section E 67 (2011) m942–; doi:10.1107/S1600536811022604

data_2230881
_publ_section_title
;
 Sodium piperidine-1-carbodithioate dihydrate
;
_journal_coeditor_code           SU2283
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m942
_journal_paper_doi               10.1107/S1600536811022604
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Na +, C6 H10 N1 S2 -, 2H2 O'
_chemical_formula_moiety         'Na +, C6 H10 N1 S2 -, 2(H2 O)'
_chemical_formula_sum            'C6 H14 N Na O2 S2'
_chemical_formula_weight         219.29
_chemical_name_common
'Sodium piperidine-1-carbodithioate dihydrate'
_chemical_name_systematic
'Sodium piperidine-1-carbodithioate dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.519(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.241(5)
_cell_length_b                   5.909(5)
_cell_length_c                   14.690(5)
_cell_measurement_reflns_used    24030
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.733
_cell_measurement_theta_min      2.91
_cell_volume                     1057.6(11)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
'WinGX (Farrugia, 1999) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1454
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7553
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1863
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0964P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                1482
_reflns_number_total             1863
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2283.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2230881
_cod_database_fobs_code          2230881