3-Hydroxypyridinium hydrogen chloranilate monohydrate
Gotoh, Kazuma; Ishida, Hiroyuki; Acta Crystallographica Section E 65 (2009) o3060–; doi:10.1107/S1600536809046844

data_2224460
_publ_section_title
;
 3-Hydroxypyridinium hydrogen chloranilate monohydrate
;
_journal_coeditor_code           TK2567
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3060
_journal_paper_doi               10.1107/S1600536809046844
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C5 H6 N O +, C6 H Cl2 O4 -, H2 O'
_chemical_formula_moiety         'C5 H6 N O +, C6 H Cl2 O4 -, H2 O'
_chemical_formula_sum            'C11 H9 Cl2 N O6'
_chemical_formula_weight         322.10
_chemical_name_systematic
;
3-Hydroxypyridinium hydrogen chloranilate monohydrate
;
_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
_cell_angle_alpha                88.129(5)
_cell_angle_beta                 68.404(6)
_cell_angle_gamma                67.980(4)
_cell_formula_units_Z            2
_cell_length_a                   7.4893(13)
_cell_length_b                   9.6650(17)
_cell_length_c                   9.9305(17)
_cell_measurement_reflns_used    10001
_cell_measurement_temperature    180.0(10)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      3.0
_cell_volume                     614.95(19)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_collection       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'CrystalStructure (Rigaku/MSC, 2004) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12237
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         30.0
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>ABSCOR</i>; Higashi, 1999)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             328.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max_lt       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^)+(0.0481P)^2^+0.2238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.083
_refine_ls_wR_factor_ref         0.088
_reflns_number_gt                2952
_reflns_number_total             3572
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2567.cif
_cod_data_source_block           I
_cod_original_cell_volume        614.95(18)
_cod_original_formula_sum        'C11 H9 Cl2 N O6 '
_cod_database_code               2224460
_cod_database_fobs_code          2224460