2-(2-Pyridylmethylammonio)ethanesulfonate dihydrate
Jun-Xia Li; Yi-Min Jiang; Bei-Lin Liao; Acta Crystallographica Section E 62 (2006) o5609–o5611; doi:10.1107/S1600536806047568

data_2211491
_publ_section_title
;
 2-(2-Pyridylmethylammonio)ethanesulfonate dihydrate
;
_journal_coeditor_code           KP2061
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5609
_journal_page_last               o5611
_journal_paper_doi               10.1107/S1600536806047568
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C8 H12 N2 O3 S, 2H2 O'
_chemical_formula_moiety         'C8 H12 N2 O3 S, 2(H2 O)'
_chemical_formula_sum            'C8 H16 N2 O5 S'
_chemical_formula_weight         252.29
_chemical_name_systematic
;
2-(2-Pyridylmethylammonio)ethanesulfonate dihydrate
;
_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                 90.801(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.810(6)
_cell_length_b                   5.942(5)
_cell_length_c                   25.443(19)
_cell_measurement_reflns_used    1880
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.61
_cell_volume                     1180.6(16)
_computing_cell_refinement       APEX-II
_computing_data_collection       'APEX-II (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            4345
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_correction_T_min  0.8976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2125
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+0.3057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                1812
_reflns_number_total             2125
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2061.cif
_cod_data_source_block           I
_cod_original_cell_volume        1180.7(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211491
_cod_database_fobs_code          2211491