4-Amino-3,5-dichloropyridinium 3-hydroxypicolinate monohydrate
Ashokan, Agalya; Nehru, Jayasudha; Chakkarapani, Nandhini; Khamrang, Themmila; Kavitha, Savaridasan Jose; Rajakannan, Venkatachalam; Hemamalini, Madhukar; IUCrData 8 (2023) x230821–; doi:10.1107/S2414314623008210

data_1569935
_publ_section_title
;
 4-Amino-3,5-dichloropyridinium 3-hydroxypicolinate monohydrate
;
_journal_coeditor_code           HB4452
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x230821
_journal_paper_doi               10.1107/S2414314623008210
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C5 H5 Cl2 N2 +, C6 H4 N1 O3 -, H2 O1'
_chemical_formula_moiety         'C5 H5 Cl2 N2 +, C6 H4 N1 O3 -, H2 O1'
_chemical_formula_sum            'C11 H11 Cl2 N3 O4'
_chemical_formula_weight         320.13
_chemical_name_common
;
4-Amino-3,5-dichloropyridinium 3-hydroxypicolinate monohydrate
;
_chemical_name_systematic
;
4-Amino-3,5-dichloropyridinium 3-hydroxypyridine-2-carboxylate monohydrate
;
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.953(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4267(19)
_cell_length_b                   14.084(3)
_cell_length_c                   10.900(2)
_cell_measurement_reflns_used    3676
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.76
_cell_measurement_theta_min      2.52
_cell_volume                     1292.9(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Agilent Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            45801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.684
_diffrn_reflns_theta_min         2.364
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+0.3959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                2853
_reflns_number_total             3296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4452.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1569935
_shelx_estimated_absorpt_t_min   0.798
_shelx_estimated_absorpt_t_max   0.937
_shelx_hkl_checksum              72094
_shelx_res_checksum              29343