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_2016127
_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 H7 N O2'
_chemical_formula_moiety         'C7 H7 N O2'
_chemical_formula_sum            'C7 H7 N O2'
_chemical_formula_weight         137.14
_chemical_name_common            'p-aminobenzoic acid'
_chemical_name_systematic
;
4-Aminobenzoic acid
;
_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           SHELXTL/PC
_cell_angle_alpha                90.00
_cell_angle_beta                 93.670(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.5712(8)
_cell_length_b                   3.8431(3)
_cell_length_c                   18.6321(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.61
_cell_measurement_theta_min      9.14
_cell_volume                     1327.06(14)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3787
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_correction_T_min  0.9453
_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    1.373
_exptl_crystal_density_meas      1.36(2)
_exptl_crystal_density_method
;
flotation using a liquid mixture of xylene and carbon tetrachloride
;
_exptl_crystal_description       needle
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0656
_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^)+(0.076P)^2^+1.6498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2271
_reflns_number_gt                1746
_reflns_number_total             2845
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3090.cif
_cod_data_source_block           II
_cod_original_cell_volume        1327.06(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016127
_cod_database_fobs_code          2016127