Hydrogen-bonding motifs in 3-carboxyanilinium bromide and iodide
Dominik Cinčić; Branko Kaitner; Acta Crystallographica Section C 64 (2008) o101–o104; doi:10.1107/S0108270108001078

data_2016445
_publ_section_title
;
 Hydrogen-bonding motifs in 3-carboxyanilinium bromide and iodide
;
_journal_coeditor_code           LN3083
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o101
_journal_page_last               o104
_journal_paper_doi               10.1107/S0108270108001078
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C7 H8 N O2 +, Br -'
_chemical_formula_moiety         'C7 H8 N O2 +, Br -'
_chemical_formula_sum            'C7 H8 Br N O2'
_chemical_formula_weight         218.05
_chemical_melting_point          558
_chemical_name_systematic
;
3-carboxyanilinium bromide
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.025(11)
_cell_angle_beta                 90.581(11)
_cell_angle_gamma                98.832(11)
_cell_formula_units_Z            2
_cell_length_a                   4.5536(4)
_cell_length_b                   6.0010(7)
_cell_length_c                   15.011(2)
_cell_measurement_reflns_used    3140
_cell_measurement_temperature    295
_cell_measurement_theta_max      35
_cell_measurement_theta_min      4
_cell_volume                     400.06(8)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2003)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2003)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2003)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999), PARST97 (Nardelli, 1995),
Mercury (Macrae <i>et al.</i>,  2006) and POVRay (Persistence of Vision
Pty, 2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur CCD
diffractometer
;
_diffrn_measurement_method       'omega 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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5296
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         3.94
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.084
_exptl_absorpt_correction_T_max  0.76002
_exptl_absorpt_correction_T_min  0.27590
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0165P)^2^+0.9328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                1503
_reflns_number_total             1735
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ln3083.cif
_cod_data_source_block           I
_cod_original_cell_volume        400.05(8)
_cod_database_code               2016445
_cod_database_fobs_code          2016445