Sulfapyridine (polymorph III), sulfapyridine dioxane solvate, sulfapyridine tetrahydrofuran solvate and sulfapyridine piperidine solvate, all at 173K
Pratt, Jamal; Hutchinson, Janna; Klein Stevens, Cheryl L.; Acta Crystallographica Section C 67 (2011) o487–o491; doi:10.1107/S0108270111041825

data_2018332
_publ_section_title
;
 Sulfapyridine (polymorph III), sulfapyridine dioxane solvate,
 sulfapyridine tetrahydrofuran solvate and sulfapyridine piperidine
 solvate, all at 173K
;
_journal_coeditor_code           QS3006
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o487
_journal_page_last               o491
_journal_paper_doi               10.1107/S0108270111041825
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C5 H12 N +, C11 H10 N3 O2 S -'
_chemical_formula_moiety         'C5 H12 N +, C11 H10 N3 O2 S -'
_chemical_formula_sum            'C16 H22 N4 O2 S'
_chemical_formula_weight         334.44
_chemical_name_common            'Sulfapyridine piperidine solvate'
_chemical_name_systematic
;
piperidin-1-ium 4-amino-<i>N</i>-(pyridin-2-yl)benzenesulfonamidate
;
_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                 105.447(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6639(16)
_cell_length_b                   12.586(2)
_cell_length_c                   15.833(3)
_cell_measurement_reflns_used    1508
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.40
_cell_measurement_theta_min      2.44
_cell_volume                     1664.1(5)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7118
_diffrn_reflns_theta_full        21.56
_diffrn_reflns_theta_max         21.56
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.9712
_exptl_absorpt_correction_T_min  0.9455
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         1922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0394P)^2^+0.2051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                1482
_reflns_number_total             1922
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qs3006.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018332
_cod_database_fobs_code          2018332