4-Methylpyridinium Hydrogen Sulfide
Andras, M. T.; Hepp, A. F.; Fanwick, P. E.; Martuch, R. A.; Duraj, S. A.; Gordon, E. M.; Acta Crystallographica Section C 52 (1996) 1701–1702; doi:10.1107/S0108270196000078

data_2005078
_publ_section_title
;
 4-Methylpyridinium Hydrogen Sulfide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1701
_journal_page_last               1702
_journal_paper_doi               10.1107/S0108270196000078
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C6 H8 N , H S'
_chemical_formula_sum            'C6 H9 N S'
_chemical_formula_weight         127.21
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 101.10(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.679(2)
_cell_length_b                   7.9640(10)
_cell_length_c                   4.860(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      23
_cell_measurement_theta_min      18
_cell_volume                     329.64(16)
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'WordPerfect for Windows (version 5.2)'
_computing_structure_refinement  'MolEN (Fair, 1990)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            413
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  83
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   'empirical, \DF (Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_density_meas      ?
_exptl_crystal_description       chunk
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.617
_refine_ls_hydrogen_treatment
'All H-atom parameters refined; H atom in anion not located'
_refine_ls_number_parameters     59
_refine_ls_number_reflns         385
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          385
_reflns_number_total             413
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            bk1147.cif
_cod_data_source_block           bk1147a
_cod_depositor_comments
;
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 ' w=1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        329.6(3)
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               2005078