3-Carboxyanilinium hemioxalate
Bendjeddou, Lamia; Farah, Sara; Cherouana, Aouatef; Acta Crystallographica Section E 65 (2009) o1839–o1840; doi:10.1107/S1600536809026427

data_2222607
_publ_section_title
;
 3-Carboxyanilinium hemioxalate
;
_journal_coeditor_code           BX2219
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1839
_journal_page_last               o1840
_journal_paper_doi               10.1107/S1600536809026427
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '2C7 H8 N O2 +, C2 O4 2-'
_chemical_formula_moiety         '2(C7 H8 N O2 +), C2 O4 2-'
_chemical_formula_structural     'C16 H16 N2 O8'
_chemical_formula_sum            'C16 H16 N2 O8'
_chemical_formula_weight         364.30
_chemical_name_common            'm-carboxyanilinium oxalate'
_chemical_name_systematic
;
3-carboxyanilinium hemioxalate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.918(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.034(3)
_cell_length_b                   10.779(2)
_cell_length_c                   6.9927(10)
_cell_measurement_reflns_used    6947
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      0.992
_cell_volume                     1612.0(4)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Reference Manual (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999), PARST97 (Nardelli, 1995),
Mercury (Macrae <i>et al.</i>, 2006), POVRay
(Persistence of Vision Team, 2004) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_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  0.0564
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8434
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         5.13
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0502
_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^)+(0.06P)^2^+0.8696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                1305
_reflns_number_total             1836
_reflns_threshold_expression     >2sigma
_cod_data_source_file            bx2219.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C8 H8 N O4'
_cod_original_formula_weight         182.15
_cod_original_formula_moiety         'C7 H8 N O2 +, 0.5(C2 O4 2-)'
_cod_original_formula_iupac          ' C7 H8 N O2 +, 0.5C2 O4 2-'
_cod_original_formula_units_Z            8
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2222607
_cod_database_fobs_code          2222607