Hydrogen bonding in 2-carboxyanilinium dihydrogenphosphate
Nourredine Benali-Cherif; Fatim, Allouche; Amani Direm; Lila Boukli-H-Benmenni; Kawther Soudani; Acta Crystallographica Section E 63 (2007) o2643–o2645; doi:10.1107/S1600536807016303

data_2213511
_publ_section_title
;
 Hydrogen bonding in 2-carboxyanilinium dihydrogenphosphate
;
_journal_coeditor_code           PV2008
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2643
_journal_page_last               o2645
_journal_paper_doi               10.1107/S1600536807016303
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H8 O2 N +,  H2 P O4 -'
_chemical_formula_moiety         'C7 H8 O2 N +,  H2 P O4 -'
_chemical_formula_sum            'C7 H10 N O6 P'
_chemical_formula_weight         235.13
_chemical_name_common
'o-Carboxphenylammonuim Dihydrogenmonophosphate'
_chemical_name_systematic
;
2-carboxyanilinium dihydrogenphosphate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                108.383(5)
_cell_angle_beta                 97.816(8)
_cell_angle_gamma                96.071(6)
_cell_formula_units_Z            2
_cell_length_a                   4.8541(8)
_cell_length_b                   9.9845(9)
_cell_length_c                   10.4849(2)
_cell_measurement_reflns_used    8460
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      1.78
_cell_volume                     471.74(9)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1998)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       '\w - \q scans'
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8460
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0347P)^2^+0.2023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                2363
_reflns_number_total             2713
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2008.cif
_cod_data_source_block           I
_cod_database_code               2213511
_cod_database_fobs_code          2213511