Anilinium monohydrogen <small>DL</small>-malate
Genivaldo Julio Perpétuo; Jan Janczak; Acta Crystallographica Section C 59 (2003) o709–o711; doi:10.1107/S0108270103023837

data_2013627
_publ_section_title
;
 Anilinium monohydrogen <small>DL</small>-malate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o709
_journal_page_last               o711
_journal_paper_doi               10.1107/S0108270103023837
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C6 H8 N 1+, C4 H5 O5 1-'
_chemical_formula_moiety         'C6 H8 N 1+, C4 H5 O5 1-'
_chemical_formula_sum            'C10 H13 N O5'
_chemical_formula_weight         227.21
_chemical_name_common            'Anilinium malate'
_chemical_name_systematic
;
anilinium monohydrogen (DL)-malate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.23(3)
_cell_angle_beta                 102.27(3)
_cell_angle_gamma                108.80(3)
_cell_formula_units_Z            2
_cell_length_a                   6.1800(10)
_cell_length_b                   7.545(2)
_cell_length_c                   12.425(2)
_cell_measurement_reflns_used    1339
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      3.2
_cell_volume                     533.4(2)
_computing_cell_refinement       'Kuma KM-4 CCD Software'
_computing_data_collection       'Kuma KM-4 CCD Software (Kuma, 2000)'
_computing_data_reduction        'Kuma KM-4 CCD Software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Kuma KM-4 with CCD detector'
_diffrn_measurement_method       \w-scan
_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  0.0112
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5133
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.2
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        neglibible
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
face-indexed, SHELXTL (Sheldrick, 1990b)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      1.41
_exptl_crystal_density_method    floatation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       0.078(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+0.058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                1339
_reflns_number_total             2123
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1192.cif
_cod_data_source_block           I
_cod_database_code               2013627
_cod_database_fobs_code          2013627