2-Carboxypyridinium Chloride Monohydrate
Smith, G.; Byriel, K. A.; Kennard, C. H. L.; Acta Crystallographica Section C 51 (1995) 1425–1427; doi:10.1107/S0108270195000175

data_2003637
_publ_section_title
;
 2-Carboxypyridinium Chloride Monohydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1425
_journal_page_last               1427
_journal_paper_doi               10.1107/S0108270195000175
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C6 H6 N O2 , Cl , H2 O'
_chemical_formula_sum            'C6 H8 Cl N O3'
_chemical_formula_weight         177.6
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 98.20(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.807(1)
_cell_length_b                   8.5813(9)
_cell_length_c                   13.994(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     809.1(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2109
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        +-1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.43
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   'empirical (MolEN; Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      1.48
_exptl_crystal_density_method    'flotation in CHCl~3~'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.01
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1041
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;w = 1/[\s^2^(F~o~^2^)+(0.115P)^2^+0.82P] where P =
[max(F~o~^2^,0)+2F~c~^2^]/3
;
_refine_ls_wR_factor_obs         0.095
_reflns_number_observed          1041
_reflns_number_total             1951
_reflns_observed_criterion       I>2.0\s(I)
_cod_data_source_file            as1154.cif
_cod_data_source_block           as1154a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003637