4-Carboxypyridinium hydrogen chloranilate monohydrate
Gotoh, Kazuma; Tabuchi, Youhei; Akashi, Haruo; Ishida, Hiroyuki; Acta Crystallographica Section E 62 (2006) o4420–o4421; doi:10.1107/S1600536806036464

data_2210823
_publ_section_title
;
 4-Carboxypyridinium hydrogen chloranilate monohydrate
;
_journal_coeditor_code           WW2050
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4420
_journal_page_last               o4421
_journal_paper_doi               10.1107/S1600536806036464
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C6 H6 N O2 +, C6 H Cl2 O4 -, H2 O'
_chemical_formula_moiety         'C6 H6 N O2 +, C6 H Cl2 O4 -, H2 O'
_chemical_formula_sum            'C12 H9 Cl2 N O7'
_chemical_formula_weight         350.11
_chemical_name_common
;
4-Carboxypyridinium hydrogen chloranilate monohydrate
;
_chemical_name_systematic
;4-Carboxypyridinium
 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate
monohydrate
;
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.4766(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.9472(3)
_cell_length_b                   7.7206(2)
_cell_length_c                   13.8128(3)
_cell_measurement_reflns_used    5478
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     1378.19(6)
_computing_cell_refinement       PROCESS-AUTO
_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 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku R-AXIS-IV'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10144
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.488
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3041
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.6445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                2728
_reflns_number_total             3041
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2050.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H9 Cl2 N O7 '
_cod_database_code               2210823
_cod_database_fobs_code          2210823