4-Carboxyanilinium (2<i>R</i>,3<i>R</i>)-tartrate and a redetermination of the α-polymorph of 4-aminobenzoic acid
S. Athimoolam; S. Natarajan; Acta Crystallographica Section C 63 (2007) o514–o517; doi:10.1107/S0108270107022469

data_2016126
_publ_section_title
;
 4-Carboxyanilinium (2<i>R</i>,3<i>R</i>)-tartrate and a
 redetermination of the \a-polymorph of 4-aminobenzoic acid
;
_journal_coeditor_code           AV3090
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o514
_journal_page_last               o517
_journal_paper_doi               10.1107/S0108270107022469
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H8 N O2 + , C4 H5 O6 -'
_chemical_formula_moiety         'C7 H8 N O2 + , C4 H5 O6 -'
_chemical_formula_sum            'C11 H13 N O8'
_chemical_formula_weight         287.22
_chemical_name_common            'p-carboxylphenylammonium (2R,3R)-tartrate'
_chemical_name_systematic
;
4-Carboxyanilinium (2R,3R)-tartrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL/PC
_cell_angle_alpha                90.00
_cell_angle_beta                 107.89(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.021(4)
_cell_length_b                   28.789(11)
_cell_length_c                   7.426(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.78
_cell_measurement_theta_min      10.34
_cell_volume                     1225.0(13)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997),
Mercury (Version 1.4.1; Macrae <i>et al.</i>,  2006 ) and PLATON (Spek,
2003)
;
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius MACH-3 sealed-tube'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3083
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.9303
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      1.54(2)
_exptl_crystal_density_method
;
flotation using a liquid mixture of xylene and carbon tetrachloride
;
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.285
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         2721
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0312P)^2^+0.9248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                2127
_reflns_number_total             2721
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3090.cif
_cod_data_source_block           I
_cod_original_cell_volume        1225.0(12)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2016126
_cod_database_fobs_code          2016126