Hydrogen-bonding patterns in pyrimethaminium pyridine-3-sulfonate
Nirmalram, Jeyaraman Selvaraj; Thomas Muthiah, Packianathan; Acta Crystallographica Section E 66 (2010) o2121–o2122; doi:10.1107/S1600536810029119

data_2226953
_publ_section_title
;
 Hydrogen-bonding patterns in pyrimethaminium pyridine-3-sulfonate
;
_journal_coeditor_code           IS2577
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2121
_journal_page_last               o2122
_journal_paper_doi               10.1107/S1600536810029119
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H14 Cl N4 +, C5 H4 N O3 S -'
_chemical_formula_moiety         'C12 H14 Cl N4, C5 H4 N O3 S'
_chemical_formula_sum            'C17 H18 Cl N5 O3 S'
_chemical_formula_weight         407.88
_chemical_name_common            'Pyrimethaminium pyridine-3-sulfonate'
_chemical_name_systematic
;
Pyrimethaminium pyridine-3-sulfonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                81.130(9)
_cell_angle_beta                 83.580(9)
_cell_angle_gamma                68.649(8)
_cell_formula_units_Z            4
_cell_length_a                   10.4525(17)
_cell_length_b                   12.200(2)
_cell_length_c                   16.539(3)
_cell_measurement_reflns_used    11491
_cell_measurement_temperature    296
_cell_measurement_theta_max      31.3
_cell_measurement_theta_min      1.8
_cell_volume                     1937.3(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38297
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.28
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         11491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0646P)^2^+0.3968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                7509
_reflns_number_total             11491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2577.cif
_cod_data_source_block           I
_cod_database_code               2226953
_cod_database_fobs_code          2226953