Tautomer selection through solvate formation: the case of 5-hydroxynicotinic acid
Joseph, Abhinav; Rodrigues Alves, Joana S.; Bernardes, Carlos E. S.; Piedade, M. Fátima M.; Minas da Piedade, Manuel E.; CrystEngComm 21 (2019) 2220–; doi:10.1039/C8CE02108B

data_7232476
_publ_section_title
;
 Tautomer selection through solvate formation: the case of
 5-hydroxynicotinic acid
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2220
_journal_paper_doi               10.1039/C8CE02108B
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C6 H7 N O4'
_chemical_formula_weight         157.13
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-02-15 deposited with the CCDC.    2019-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 89.977(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.4942(6)
_cell_length_b                   16.396(2)
_cell_length_c                   9.0283(12)
_cell_measurement_reflns_used    1412
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      ?23.51
_cell_measurement_theta_min      3.36
_cell_volume                     665.27(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Mercury
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.779
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.1084
_diffrn_reflns_Laue_measured_fraction_full 0.779
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3430
_diffrn_reflns_point_group_measured_fraction_full 0.779
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.439
_diffrn_reflns_theta_min         4.359
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6235
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       plate
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
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_refine_diff_density_max         0.130
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1098
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_refine_ls_restrained_S_all      0.764
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0218P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0739
_reflns_Friedel_coverage         0.000
_reflns_number_gt                610
_reflns_number_total             1098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce02108b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7232476--7232479.cif.'
_cod_original_cell_volume        665.26(16)
_cod_database_code               7232476
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              83850