Hydrogen bonding interactions in fluorinated 1,2,3-triazole derivatives
Espitia Cogollo, E.; Piro, O. E.; Echeverría, G. A.; Tuttolomondo, M. E.; Pérez, H.; Jios, J. L.; Ulic, S. E.; New Journal of Chemistry 44 (2020) 16006–16019; doi:10.1039/D0NJ02914A

data_7059941
_publ_section_title
;
 Hydrogen bonding interactions in fluorinated 1,2,3-triazole derivatives
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16006
_journal_page_last               16019
_journal_paper_doi               10.1039/D0NJ02914A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C10 H5 Cl F3 N3 O2'
_chemical_formula_weight         291.62
_chemical_name_systematic
4-(2-hydroxy-5-chlorophenyl)carbonyl-5-trifluoromethyl-2H-1,2,3-triazol
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_update_record
;
2019-06-27 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;
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_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.6750
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_cell_volume                     557.10(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
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_diffrn_ambient_temperature      297(2)
_diffrn_detector                 'CCD plate'
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_diffrn_detector_type            Eos
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_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.841
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       plate
_exptl_crystal_F_000             292
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ether:toluene (2:1)'
_exptl_crystal_size_max          0.337
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_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.242
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0511P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1554
_reflns_number_total             2373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02914a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7059939--7059942.cif.'
_cod_database_code               7059941
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.990
_oxdiff_exptl_absorpt_empirical_full_min 0.904
_oxdiff_exptl_absorpt_empirical_full_max 1.149
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              17030