3-Hydroxy-2-(hydroxymethyl)pyridinium chloride
Betz, Richard; Gerber, Thomas; Hosten, Eric; Acta Crystallographica Section E 67 (2011) o2348–; doi:10.1107/S1600536811032405

data_2231476
_publ_section_title
;
 3-Hydroxy-2-(hydroxymethyl)pyridinium chloride
;
_journal_coeditor_code           FY2019
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2348
_journal_paper_doi               10.1107/S1600536811032405
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C6 H8 N O2 +, Cl -'
_chemical_formula_moiety         'C6 H8 N O2 +, Cl -'
_chemical_formula_sum            'C6 H8 Cl N O2'
_chemical_formula_weight         161.58
_chemical_name_systematic
;
3-Hydroxy-2-(hydroxymethyl)pyridinium chloride
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.8950(10)
_cell_angle_beta                 68.6340(10)
_cell_angle_gamma                86.8010(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8490(2)
_cell_length_b                   7.1376(2)
_cell_length_c                   7.9675(2)
_cell_measurement_reflns_used    4561
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.86
_cell_volume                     348.044(17)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6143
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             168
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0395P)^2^+0.0944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                1572
_reflns_number_total             1711
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fy2019.cif
_cod_data_source_block           I
_cod_database_code               2231476
_cod_database_fobs_code          2231476