2-Amino-3-carboxypyridinium chloride hemihydrate
Bouchene, Rafika; Bouacida, Sofiane; Berrah, Fadila; Daran, Jean-Claude; Acta Crystallographica Section E 68 (2012) o1493–o1494; doi:10.1107/S1600536812017230

data_2234512
_publ_section_title
;
 2-Amino-3-carboxypyridinium chloride hemihydrate
;
_journal_coeditor_code           BQ2352
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1493
_journal_page_last               o1494
_journal_paper_doi               10.1107/S1600536812017230
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C6 H7 N2 O2 +, Cl -, 0.5H2 O'
_chemical_formula_moiety         'C6 H7 N2 O2 +, Cl -, 0.5(H2 O)'
_chemical_formula_sum            'C6 H8 Cl N2 O2.5'
_chemical_formula_weight         183.60
_chemical_name_systematic
;
2-Amino-3-carboxypyridinium chloride hemihydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                81.392(4)
_cell_angle_beta                 81.276(3)
_cell_angle_gamma                81.682(4)
_cell_formula_units_Z            4
_cell_length_a                   7.8949(4)
_cell_length_b                   9.1639(5)
_cell_length_c                   11.0285(6)
_cell_measurement_reflns_used    8921
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.3067
_cell_measurement_theta_min      3.0191
_cell_volume                     773.68(7)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia,1997) and DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire1 long-nozzle'
_diffrn_measurement_method       '\w 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  0.0327
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14449
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       box
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3600
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.1332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.08
_reflns_number_gt                2857
_reflns_number_total             3600
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2352.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C6 H8 Cl1 N2 O2.5'
_cod_database_code               2234512
_cod_database_fobs_code          2234512