2-Carboxy-4-(hydroxymethyl)pyridinium chloride hemihydrate
Chrzanowski, Lars S. von; Lutz, Martin; Spek, Anthony L.; McDonald, Aidan R.; Klink, Gerard P. M. van; Koten, Gerard van; Acta Crystallographica Section E 63 (2007) o1121–o1122; doi:10.1107/S1600536807004941

data_2212477
_publ_section_title
;
 2-Carboxy-4-(hydroxymethyl)pyridinium chloride hemihydrate
;
_journal_coeditor_code           BT2257
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1121
_journal_page_last               o1122
_journal_paper_doi               10.1107/S1600536807004941
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H8 N O3 + , Cl - , 0.5H2 O'
_chemical_formula_moiety         'C7 H8 N O3 + , Cl - , 0.5H2 O'
_chemical_formula_sum            'C7 H9 Cl N O3.5'
_chemical_formula_weight         198.60
_chemical_name_systematic
;
2-Carboxy-4-(hydroxymethyl)pyridinium chloride hemihydrate
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.990(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.1935(4)
_cell_length_b                   13.5699(6)
_cell_length_c                   15.5198(15)
_cell_measurement_reflns_used    22552
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      34.99
_cell_measurement_theta_min      2.65
_cell_volume                     1704.4(2)
_computing_cell_refinement       'PEAKREF (Schreurs, 2005)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0105
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40008
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.699
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0525P)^2^+1.7395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                3274
_reflns_number_total             3753
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2257.cif
_cod_data_source_block           I
_cod_original_cell_volume        1704.36(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C7 H9 Cl N O3.50'
_cod_database_code               2212477
_cod_database_fobs_code          2212477