Polymorph VI of sulfapyridine: interpenetrating two- and three-dimensional hydrogen-bonded nets formed from two tautomeric forms
Gelbrich, Thomas; Threlfall, Terence L.; Bingham, Ann L.; Hursthouse, Michael B.; Acta Crystallographica Section C 63 (2007) o323–o326; doi:10.1107/S0108270107017817

data_2015997
_publ_section_title
;
 Polymorph VI of sulfapyridine: interpenetrating two- and
 three-dimensional hydrogen-bonded nets formed from two tautomeric
 forms
;
_journal_coeditor_code           JZ3060
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o323
_journal_page_last               o326
_journal_paper_doi               10.1107/S0108270107017817
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H11 N3 O2 S'
_chemical_formula_moiety         'C11 H11 N3 O2 S'
_chemical_formula_sum            'C11 H11 N3 O2 S'
_chemical_formula_weight         249.29
_chemical_name_systematic
;
4-amino-<i>N</i>-(2-pyridyl)benzenesulfonamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 110.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.827(2)
_cell_length_b                   14.932(3)
_cell_length_c                   15.486(3)
_cell_measurement_reflns_used    3016
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      3.06
_cell_volume                     2351.6(9)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics
'XP (Bruker, 1998) and Mercury (Bruno <i>et al.</i>,  2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker--Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.1139
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23782
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
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_refine_diff_density_max         0.261
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_gt           0.0554
_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^)+(0.0611P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                2572
_reflns_number_total             4717
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz3060.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015997
_cod_database_fobs_code          2015997