Potassium 2-(1<i>H</i>-tetrazol-1-yl)ethanesulfonate
Lyakhov, Alexander S.; Grigoriev, Yuri V.; Ivashkevich, Ludmila S.; Gaponik, Pavel N.; Acta Crystallographica Section E 63 (2007) m495–m497; doi:10.1107/S1600536807001201

data_2212112
_publ_section_title
;
 Potassium 2-(1<i>H</i>-tetrazol-1-yl)ethanesulfonate
;
_journal_coeditor_code           CS2027
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m495
_journal_page_last               m497
_journal_paper_doi               10.1107/S1600536807001201
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'K +, C3 H5 N4 O3 S -'
_chemical_formula_moiety         'K +, C3 H5 N4 O3 S -'
_chemical_formula_sum            'C3 H5 K N4 O3 S'
_chemical_formula_weight         216.27
_chemical_name_systematic
;
Potassium 2-(1H-tetrazol-1-yl)ethanesulfonate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.08(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.328(3)
_cell_length_b                   9.593(3)
_cell_length_c                   8.480(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      18.9
_cell_measurement_theta_min      17.2
_cell_volume                     789.1(4)
_computing_cell_refinement       'R3m Software'
_computing_data_collection       'R3m Software (Nicolet, 1980)'
_computing_data_reduction        'R3m Software'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and
PLATON (Spek, 2003)
;
_computing_publication_material
;
SHELXL97 and PLATON
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nicolet R3m four-circle'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2460
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.9307
_exptl_absorpt_correction_T_min  0.6902
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+0.3192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                2027
_reflns_number_total             2314
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2027.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212112
_cod_database_fobs_code          2212112