2-Carboxypyridinium hydrogen chloranilate
Tabuchi, Youhei; Takahashi, Akiko; Gotoh, Kazuma; Akashi, Haruo; Ishida, Hiroyuki; Acta Crystallographica Section E 61 (2005) o4215–o4217; doi:10.1107/S1600536805037591

data_2207597
_publ_section_title
;
 2-Carboxypyridinium hydrogen chloranilate
;
_journal_coeditor_code           LH6547
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4215
_journal_page_last               o4217
_journal_paper_doi               10.1107/S1600536805037591
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C6 H6 N O2 +, C6 H Cl2 O4 -'
_chemical_formula_moiety         'C6 H6 N O2 +, C6 H Cl2 O4 -'
_chemical_formula_sum            'C12 H7 Cl2 N O6'
_chemical_formula_weight         332.10
_chemical_name_systematic
;
2-Carboxypyridinium hydrogen chloranilate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 119.580(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7715(10)
_cell_length_b                   5.4301(5)
_cell_length_c                   12.9139(12)
_cell_measurement_reflns_used    2638
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      4.2
_cell_volume                     656.89(11)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection
'PROCESS-AUTO (Rigaku/MSC & Rigaku Corporation, 2004)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC & Rigaku Corporation, 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 0.988
_diffrn_measured_fraction_theta_max 0.948
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4509
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             336.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.186
_refine_ls_abs_structure_details 'Flack (1983), 1100 Friedel pairs'
_refine_ls_abs_structure_Flack   0.54(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+0.0699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                2312
_reflns_number_total             2602
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6547.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2207597
_cod_database_fobs_code          2207597