Sodium 1-hydroxypyridine-2(1<i>H</i>)-thiolate dihydrate
Bond, Andrew D.; Acta Crystallographica Section E 58 (2002) m492–m493; doi:10.1107/S1600536802015003

data_2201291
_publ_section_title
;
 Sodium 1-hydroxypyridine-2(1<i>H</i>)-thiolate dihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m492
_journal_page_last               m493
_journal_paper_doi               10.1107/S1600536802015003
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'Na 1+, C5 H4 N O S 1-, 2H2 O'
_chemical_formula_sum            'C5 H8 N Na O3 S'
_chemical_formula_weight         185.17
_chemical_name_common            'sodium pyrithione dihydrate'
_chemical_name_systematic
;
Sodium 1-hydroxypyridine-2(1H)-thiolate dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                106.19(2)
_cell_angle_beta                 98.180(10)
_cell_angle_gamma                95.43(2)
_cell_formula_units_Z            6
_cell_length_a                   7.916(4)
_cell_length_b                   12.114(6)
_cell_length_c                   13.280(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      40
_cell_volume                     1198.4(11)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'XP (Sheldrick, 1993)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe STADI-4'
_diffrn_measurement_method       \w--\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2997
_diffrn_reflns_theta_full        54.94
_diffrn_reflns_theta_max         54.94
_diffrn_reflns_theta_min         7.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.830
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_correction_T_min  0.333
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.317
_refine_ls_extinction_coef       0.0206(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         2997
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0731P)^2^+0.4893P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                2387
_reflns_number_total             2997
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6179.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C5 H8 N1 Na1 O3 S1'
_cod_database_code               2201291
_cod_database_fobs_code          2201291