The crystal structure of 5-(trifluoromethyl)picolinic acid monohydrate reveals a water-bridged hydrogen-bonding network
Ye, Naike; Tanski, Joseph M.; Acta Crystallographica Section E 76 (2020) 1752–1756; doi:10.1107/S2056989020013523

data_2243629
_publ_section_title
;
 The crystal structure of 5-(trifluoromethyl)picolinic acid monohydrate
 reveals a water-bridged hydrogen-bonding network
;
_journal_coeditor_code           DJ2015
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1752
_journal_page_last               1756
_journal_paper_doi               10.1107/S2056989020013523
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C7 H4 F3 N O2, H2 O'
_chemical_formula_moiety         'C7 H4 F3 N O2, H2 O'
_chemical_formula_sum            'C7 H6 F3 N O3'
_chemical_formula_weight         209.13
_chemical_name_common
;
5-(Trifluoromethyl)picolinic acid monohydrate
;
_chemical_name_systematic
;
5-(Trifluoromethyl)pyridine-2-carboxylic acid 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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 99.983(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9213(10)
_cell_length_b                   10.0759(12)
_cell_length_c                   9.1010(11)
_cell_measurement_reflns_used    7786
_cell_measurement_temperature    125.(2)
_cell_measurement_theta_max      30.1946
_cell_measurement_theta_min      3.0418
_cell_volume                     805.70(16)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
SHELXTL2014 (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL2014 (Sheldrick, 2008), <i>OLEX2</i> (Dolomanov <i>et al.</i>,
2009), and
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19282
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2017)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0559P)^2^+0.2301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                2126
_reflns_number_total             2463
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2015sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243629
_cod_database_fobs_code          2243629
_shelx_hkl_checksum              479
_shelx_res_checksum              88588