Pyridin-1-ium carboxyformate–2-chloroacetic acid (1/1)
Sadikhova, Nurlana D.; Muradova, Farida M.; Guliyeva, Narmina A.; Hasanov, Khudayar I.; Javadzade, Tahir A.; Zangrando, Ennio; Belay, Alebel N.; IUCrData 10 (2025) x241242–; doi:10.1107/S2414314624012422

data_1573581
_publ_section_title
;
 Pyridin-1-ium carboxyformate--2-chloroacetic acid (1/1)
;
_journal_coeditor_code           TK4114
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x241242
_journal_paper_doi               10.1107/S2414314624012422
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          'C5 H6 N +, C2 H O4 -, C2 H3 Cl O2'
_chemical_formula_moiety         'C5 H6 N +, C2 H O4 -, C2 H3 Cl O2'
_chemical_formula_sum            'C9 H10 Cl N O6'
_chemical_formula_weight         263.63
_chemical_name_systematic
;
Pyridin-1-ium carboxyformate--2-chloroacetic acid (1/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                90
_cell_angle_beta                 91.008(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6911(4)
_cell_length_b                   7.9862(4)
_cell_length_c                   24.9303(14)
_cell_measurement_reflns_used    4685
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.68
_cell_volume                     1132.91(12)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX4 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
DIAMOND Brandenburg, 1999)
;
_computing_publication_material
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            7091
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.716
_diffrn_reflns_theta_min         2.678
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+0.4800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                1963
_reflns_number_total             2127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4114.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1573581
_shelx_estimated_absorpt_t_min   0.880
_shelx_estimated_absorpt_t_max   0.949
_shelx_hkl_checksum              4602
_shelx_res_checksum              84915