Crystal structure of a new molecular salt: 4-aminobenzenaminium 5-carboxypentanoate
Mishra, Risha; Rangan, Krishnan; Pallepogu, Raghavaiah; Acta Crystallographica Section E 74 (2018) 201–205; doi:10.1107/S2056989018000737

data_2242359
_publ_section_title
;
 Crystal structure of a new molecular salt: 4-aminobenzenaminium
 5-carboxypentanoate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              201
_journal_page_last               205
_journal_paper_doi               10.1107/S2056989018000737
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C6 H9 N2 +, C6 H9 O4 -'
_chemical_formula_moiety         'C6 H9 N2 +, C6 H9 O4 -'
_chemical_formula_sum            'C12 H18 N2 O4'
_chemical_formula_weight         254.28
_chemical_name_common
;
4-Aminobenzenaminium 5-carboxypentanoate
;
_chemical_name_systematic
;
4-Aminoanilinium 5-carboxypentanoate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                92.069(6)
_cell_angle_beta                 104.165(6)
_cell_angle_gamma                97.172(5)
_cell_formula_units_Z            1
_cell_length_a                   5.2918(3)
_cell_length_b                   7.1666(4)
_cell_length_c                   8.4205(7)
_cell_measurement_reflns_used    5347
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2130
_cell_measurement_theta_min      5.1990
_cell_volume                     306.47(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and Mercury (Macrae <i>et
al.</i>,  2008)
;
_computing_publication_material
;
<i>SHELXL2016/6</i> (Sheldrick, 2015), <i>OLEX2</i>
(Dolomanov <i>et al.</i>, 2009),
PLATON (Spek, 2009) and publCIF (Westrip (2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3776
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         5.006
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       block
_exptl_crystal_F_000             136
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.218
_refine_ls_extinction_coef       0.15(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
(SHELXL-2016/6; Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+0.0998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                1341
_reflns_number_total             1416
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dx2003sup1.cif
_cod_data_source_block           I
_cod_database_code               2242359
_shelx_estimated_absorpt_t_min   0.958
_shelx_estimated_absorpt_t_max   0.968
_shelx_hkl_checksum              82309
_shelx_res_checksum              33945