Hydrogen Bonding in 1-Hydroxy-4(1<i>H</i>)-pyridinethione
Hartung, Jens; Svoboda, Ingrid; Duarte, Maria Teresa; Acta Crystallographica Section C 53 (1997) 1631–1634; doi:10.1107/S0108270197008834

data_2006696
_publ_section_title
;
 Hydrogen Bonding in 1-Hydroxy-4(1<i>H</i>)-pyridinethione
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1631
_journal_page_last               1634
_journal_paper_doi               10.1107/S0108270197008834
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C5 H5 N O S'
_chemical_formula_weight         127.17
_chemical_melting_point          '145-147\%C (decomp.)'
_chemical_temperature_decomposition 419.1(10)
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.3520(10)
_cell_length_b                   10.6640(10)
_cell_length_c                   12.6500(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.18
_cell_measurement_theta_min      4.03
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_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988)'
_computing_molecular_graphics
'Xtal3.2 (Hall, Flack & Stewart, 1992), PLUTON93 (Spek, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Enraf-Nonius Turbo-CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71093
_diffrn_reflns_av_R_equivalents  0.0125
_diffrn_reflns_av_sigmaI/netI    0.0192
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_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -1
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_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type
'empirical \y scan (North, Philips & Mathews, 1968)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       prism
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_exptl_crystal_size_min          0.08
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_refine_diff_density_min         -0.177
_refine_ls_extinction_coef       0.0008(14)
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    'H atoms located from a difference Fourier map'
_refine_ls_matrix_type           full
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_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.1819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0744
_refine_ls_wR_factor_obs         .0679
_reflns_number_observed          634
_reflns_number_total             780
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1236.cif
_cod_data_source_block           har19
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '145-147\%C (decomp.)'. The value '145-147\%C (decomp.)' was changed
to '419.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Adriana Da\<skevi\<c, 2011-06-07

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.1819P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.1819P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1126.7(2)
_cod_database_code               2006696