3,5,6-Trichloropyridin-2-ol
Vaughn, Tashonda M.; Soheil, Saneei; Ogundele, Olalekan M.; Fronczek, Frank R.; Uppu, Rao M.; IUCrData 9 (2024) x241126–; doi:10.1107/S241431462401126X

data_1573263
_publ_section_title
;
 3,5,6-Trichloropyridin-2-ol
;
_journal_coeditor_code           HB4494
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x241126
_journal_paper_doi               10.1107/S241431462401126X
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C5 H2 Cl3 N O'
_chemical_formula_moiety         'C5 H2 Cl3 N O'
_chemical_formula_sum            'C5 H2 Cl3 N O'
_chemical_formula_weight         198.43
_chemical_name_systematic
;
3,5,6-Trichloropyridin-2-ol
;
_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     dual
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 99.3560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1616(3)
_cell_length_b                   22.3074(10)
_cell_length_c                   5.0396(2)
_cell_measurement_reflns_used    9745
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      31.90
_cell_measurement_theta_min      2.64
_cell_volume                     683.47(5)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX4 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture DUO with Photon III C14'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'I\mS 3.0 microfocus'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            56728
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         31.964
_diffrn_reflns_theta_min         2.644
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.840
_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    1.928
_exptl_crystal_description       'lath fragment'
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.497
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         4816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.325
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0157P)^2^+0.4001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                4626
_reflns_number_total             4816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4494.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1573263
_shelx_estimated_absorpt_t_min   0.753
_shelx_estimated_absorpt_t_max   0.916
_shelx_hkl_checksum              36879
_shelx_res_checksum              78849