3-(1-Pyridinio)propanesulfonate and 3-(benzyldimethylammonio)propanesulfonate monohydrate
Katarzyna D. Koclega; Maksymilian Chruszcz; Anna Gawlicka-Chruszcz; Marcin Cymborowski; Wladek Minor; Acta Crystallographica Section C 63 (2007) o114–o116; doi:10.1107/S0108270106054692

data_2015806
_publ_section_title
;
 3-(1-Pyridinio)propanesulfonate and
 3-(benzyldimethylammonio)propanesulfonate monohydrate
;
_journal_coeditor_code           GZ3054
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o114
_journal_page_last               o116
_journal_paper_doi               10.1107/S0108270106054692
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H19 N O3 S , H2 O'
_chemical_formula_moiety         'C12 H19 N O3 S , H2 O'
_chemical_formula_sum            'C12 H21 N O4 S'
_chemical_formula_weight         275.37
_chemical_name_common            NDSB-256
_chemical_name_systematic
;
3-(benzyldimethylammonio)propanesulfonate monohydrate
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           HKL-3000SM
_cell_angle_alpha                90.00
_cell_angle_beta                 107.260(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6280(10)
_cell_length_b                   11.2090(10)
_cell_length_c                   9.9820(10)
_cell_measurement_reflns_used    4731
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      72.12
_cell_measurement_theta_min      3.67
_cell_volume                     1349.3(2)
_computing_cell_refinement       HKL-2000
_computing_data_collection       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        HKL-2000
_computing_molecular_graphics
;
HKL-3000SM, ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 (Farrugia,
1997)
;
_computing_publication_material  HKL-3000SM
_computing_structure_refinement  'HKL-3000SM and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'HKL-3000SM (Minor <i>et al.</i>,  2006) and SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans with \c offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            36458
_diffrn_reflns_reduction_process
;
 data merged using denzo and scalepack by evaluating a new profile for each
 reflection based on spots lying within a pre-specified radius
;
_diffrn_reflns_theta_full        72.12
_diffrn_reflns_theta_max         72.12
_diffrn_reflns_theta_min         3.67
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.209
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski <i>et al.</i>,  2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592.0
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.473
_refine_ls_extinction_coef       0.0169(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.8011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                2449
_reflns_number_total             2600
_reflns_observed_criterion       I>-3\s(I)
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3054.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015806
_cod_database_fobs_code          2015806