Pyridinium dihydrogenmonothiophosphate
Ziemer, Burkhard; Rabis, Annegrit; Acta Crystallographica Section C 56 (2000) e94–e94; doi:10.1107/S0108270100001517

data_2010744
_publ_section_title
;
 Pyridinium dihydrogenmonothiophosphate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e94
_journal_page_last               e94
_journal_paper_doi               10.1107/S0108270100001517
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C5 H6 N1 1+, H2 P S O3  1-'
_chemical_formula_moiety         'C5 H6 N1 1+, H2 O3 P1 S1 1-'
_chemical_formula_sum            'C5 H8 N O3 P S'
_chemical_formula_weight         193.15
_chemical_name_systematic
;
 Pyridinium-dihydrohenmonothiophosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 101.02(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7837(13)
_cell_length_b                   9.0268(11)
_cell_length_c                   13.237(2)
_cell_measurement_reflns_used    1775
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     795.6(2)
_computing_cell_refinement       'IPDS-2.87 (Stoe & Cie, 1997)'
_computing_data_collection       'IPDS-2.87 (Stoe & Cie, 1997)'
_computing_data_reduction        'IPDS-2.87 (Stoe & Cie, 1997)'
_computing_molecular_graphics    'XSTEP-2.18 (Stoe & Cie, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full .980
_diffrn_measured_fraction_theta_max .980
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       '\f-oscill., \f-incr. = 1.5\%, 133 exposures'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0377
_diffrn_reflns_av_sigmaI/netI    .0300
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4980
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'not applicable to area detector'
_diffrn_standards_interval_time  'not applicable to area detector'
_diffrn_standards_number         'not applicable to area detector'
_exptl_absorpt_coefficient_mu    .564
_exptl_absorpt_correction_T_max  .935
_exptl_absorpt_correction_T_min  .806
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'see _publ_section_exptl_prep'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .12
_refine_diff_density_max         .34
_refine_diff_density_min         -.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          .037
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0472P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .077
_reflns_number_gt                1260
_reflns_number_total             1540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qa0216.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0472P)^2^] 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^)+(0.0472P)^2^]
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        795.7(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010744
_cod_database_fobs_code          2010744