The second orthorhombic polymorph of zwitterionic metanilic acid at 130 K
Graham Smith; Urs D. Wermuth; David J. Young; Jonathan M. White; Acta Crystallographica Section E 62 (2006) o948–o950; doi:10.1107/S1600536806003953

data_2208266
_publ_section_title
;
 The second orthorhombic polymorph of zwitterionic metanilic acid at
 130 K
;
_journal_coeditor_code           BT6811
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o948
_journal_page_last               o950
_journal_paper_doi               10.1107/S1600536806003953
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C6 H7 N O3 S'
_chemical_formula_moiety         'C6 H7 N O3 S'
_chemical_formula_sum            'C6 H7 N O3 S'
_chemical_formula_weight         173.20
_chemical_name_common            'metanilic acid: polymorph 2'
_chemical_name_systematic
;
3-ammoniobenzenesulfonate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL97 (Sheldrick, 1997)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.9489(15)
_cell_length_b                   7.4448(7)
_cell_length_c                   11.1716(11)
_cell_measurement_reflns_used    2303
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      3.02
_cell_volume                     1326.5(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'graphite '
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7877
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.370
_refine_ls_abs_structure_details 'Flack (1985), with 200 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2995
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0222P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                2682
_reflns_number_total             2995
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6811.cif
_cod_data_source_block           I
_cod_database_code               2208266
_cod_database_fobs_code          2208266