4-(4-Fluorophenoxy)benzoic acid
Fun, Hoong-Kun; Goh, Jia Hao; Rai, Sankappa; Shetty, Prakash; Isloor, Arun M.; Acta Crystallographica Section E 65 (2009) o1971–; doi:10.1107/S1600536809028232

data_2222905
_publ_section_title
;
 4-(4-Fluorophenoxy)benzoic acid
;
_journal_coeditor_code           TK2506
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1971
_journal_paper_doi               10.1107/S1600536809028232
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H9 F O3'
_chemical_formula_moiety         'C13 H9 F O3'
_chemical_formula_sum            'C13 H9 F O3'
_chemical_formula_weight         232.20
_chemical_name_systematic
;
4-(4-Fluorophenoxy)benzoic acid
;
_space_group_IT_number           2
_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                91.8030(10)
_cell_angle_beta                 96.3210(10)
_cell_angle_gamma                106.0270(10)
_cell_formula_units_Z            2
_cell_length_a                   5.88500(10)
_cell_length_b                   7.8526(2)
_cell_length_c                   12.0250(2)
_cell_measurement_reflns_used    7298
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      33.2
_cell_measurement_theta_min      2.7
_cell_volume                     529.745(19)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_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  0.023
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17124
_diffrn_reflns_theta_full        33.3
_diffrn_reflns_theta_max         33.3
_diffrn_reflns_theta_min         2.7
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.138
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max_lt       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^)+(0.0614P)^2^+0.1453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.115
_refine_ls_wR_factor_ref         0.123
_reflns_number_gt                3329
_reflns_number_total             4049
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2506.cif
_cod_data_source_block           I
_cod_original_cell_volume        529.745(18)
_cod_database_code               2222905
_cod_database_fobs_code          2222905