2,3,4,5-Tetrafluoro-<i>N</i>-(4-fluorophenyl)-6-hydroxybenzamide: an Example of a Combined Inter- and Intramolecular O···H···O Bifurcated Hydrogen Bond
Banks, R. E.; DuBoisson, R. A.; Pritchard, R. G.; Tipping, A. E.; Acta Crystallographica Section C 51 (1995) 1427–1429; doi:10.1107/S0108270194014769

data_2003671
_publ_section_title
;
 2,3,4,5-Tetrafluoro-<i>N</i>-(4-fluorophenyl)-6-hydroxybenzamide: an
 Example of a Combined Inter- and Intramolecular
 O&#x00B7;&#x00B7;&#x00B7;H&#x00B7;&#x00B7;&#x00B7;O Bifurcated
 Hydrogen Bond
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1427
_journal_page_last               1429
_journal_paper_doi               10.1107/S0108270194014769
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C13 H6 F5 N1 O2'
_chemical_formula_structural     'C13 H6 F5 N1 O2'
_chemical_formula_sum            'C13 H6 F5 N O2'
_chemical_formula_weight         303.19
_chemical_melting_point          403.5(5)
_chemical_name_systematic
;
N-(4-fluorophenyl)-2,3,4,5-tetrafluoro-6-hydroxybenzamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                66.53(1)
_cell_angle_beta                 76.15(1)
_cell_angle_gamma                73.03(1)
_cell_formula_units_Z            2
_cell_length_a                   5.842(1)
_cell_length_b                   10.309(1)
_cell_length_c                   11.062(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      7.50
_cell_volume                     578.70(13)
_computing_cell_refinement       'CAD4 Diffractometer Control Software'
_computing_data_collection
'CAD4 Diffractometer Control Software (Enraf-Nonius, 1977)'
_computing_data_reduction
'PROCESS TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
' FINISH TEXSAN. Literature Survey: CSSR (1984)'
_computing_structure_refinement  'LS TEXSAN'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2071
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.1630
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             304.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.25235
_refine_diff_density_min         -0.19193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.390
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         1303
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0528
_refine_ls_shift/esd_max         0.0818
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0530
_reflns_number_observed          1303
_reflns_number_total             2019
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hu1141.cif
_cod_data_source_block           U062zzz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '403-404 K' was changed to '403.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        578.7(3)
_cod_original_formula_sum        'C13 H6 F5 N1 O2'
_cod_database_code               2003671