Potassium morpholine-4-carbodithioate monohydrate
Mafud, Ana C.; Acta Crystallographica Section E 68 (2012) m1025–; doi:10.1107/S1600536812029613

data_2235989
_publ_section_title
;
 Potassium morpholine-4-carbodithioate monohydrate
;
_journal_coeditor_code           SU2446
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1025
_journal_paper_doi               10.1107/S1600536812029613
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'K +, C5 H8 N1 O S2 -, H2 O'
_chemical_formula_moiety         'K +, C5 H8 N1 O S2 -, H2 O'
_chemical_formula_sum            'C5 H10 K N O2 S2'
_chemical_formula_weight         219.36
_chemical_name_systematic
;
Potassium morpholine-4-carbodithioate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 108.994(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7235(10)
_cell_length_b                   17.260(4)
_cell_length_c                   8.1904(10)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      18.27
_cell_measurement_theta_min      9.79
_cell_volume                     898.7(3)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD-4'
_diffrn_measurement_method       'non-profiled omega/2theta'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2779
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.8176
_exptl_absorpt_correction_T_min  0.5118
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.614
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2618
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.116
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0644P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                1615
_reflns_number_total             2618
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2446.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235989
_cod_database_fobs_code          2235989