Hydrogen bonding in 2-carboxyanilinium dihydrogen phosphite at 100K
Benali-Cherif, Nourredine; Allouche, Fatima; Direm, Amani; Soudani, Kawther; Acta Crystallographica Section E 65 (2009) o664–o665; doi:10.1107/S1600536809007077

data_2221258
_publ_section_title
;
 Hydrogen bonding in 2-carboxyanilinium dihydrogen phosphite at 100K
;
_journal_coeditor_code           BG2238
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o664
_journal_page_last               o665
_journal_paper_doi               10.1107/S1600536809007077
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C7 H8 N O2 +,  H2 P O3 -'
_chemical_formula_moiety         'C7 H8 N O2 +,  H2 O3 P -'
_chemical_formula_sum            'C7 H10 N O5 P'
_chemical_formula_weight         219.13
_chemical_name_common            'o-Carboxyanilinium hydrogephosphite'
_chemical_name_systematic
;
2-carboxyanilinium dihydrogen phosphite
;
_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                78.929(3)
_cell_angle_beta                 76.058(4)
_cell_angle_gamma                86.814(2)
_cell_formula_units_Z            2
_cell_length_a                   4.8757(6)
_cell_length_b                   9.4597(6)
_cell_length_c                   10.0801(5)
_cell_measurement_reflns_used    11058
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.7143
_cell_measurement_theta_min      2.75
_cell_volume                     442.81(7)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection
'<i>KappaCCD Server Software</i> (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.4221
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Saphire2'
_diffrn_measurement_method       '\w and \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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11058
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.9723
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(ABSORB; DeTitta, 1985)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0537P)^2^+0.2002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                2559
_reflns_number_total             2581
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2238.cif
_cod_data_source_block           I
_cod_database_code               2221258
_cod_database_fobs_code          2221258