4-Fluoro-2-(phenylamino)benzoic acid
Li, Jingxi; Long, Sihui; IUCrData 9 (2024) x240197–; doi:10.1107/S2414314624001974

data_1571166
_publ_section_title
;
 4-Fluoro-2-(phenylamino)benzoic acid
;
_journal_coeditor_code           HB4457
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x240197
_journal_paper_doi               10.1107/S2414314624001974
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C13 H10 F N O2'
_chemical_formula_moiety         'C13 H10 F N O2'
_chemical_formula_sum            'C13 H10 F N O2'
_chemical_formula_weight         231.22
_chemical_name_systematic
;
4-Fluoro-2-(phenylamino)benzoic acid
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.4150(14)
_cell_angle_beta                 78.0130(14)
_cell_angle_gamma                78.9010(14)
_cell_formula_units_Z            4
_cell_length_a                   9.9550(3)
_cell_length_b                   10.0060(3)
_cell_length_c                   11.3320(4)
_cell_measurement_reflns_used    4887
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     1082.99(6)
_computing_cell_refinement
;
Denzo-SMN (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
<i>COLLECT</i> (Nonius, 2002)
;
_computing_data_reduction
;
Denzo-SMN (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\w scans at fixed \c=55\%'
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9760
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_correction_T_min  0.9582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Scalepack; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                2625
_reflns_number_total             4918
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb4457.cif
_cod_data_source_block           I
_cod_database_code               1571166