2,3-Difluorobenzoic acid
Aleksandra A. Knapik; Wladek Minor; Maksymilian Chruszcz; Acta Crystallographica Section E 64 (2008) o466–o466; doi:10.1107/S1600536808001232

data_2217606
_publ_section_title
;
 2,3-Difluorobenzoic acid
;
_journal_coeditor_code           OM2199
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o466
_journal_page_last               o466
_journal_paper_doi               10.1107/S1600536808001232
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C7 H4 F2 O2'
_chemical_formula_moiety         'C7 H4 F2 O2'
_chemical_formula_sum            'C7 H4 F2 O2'
_chemical_formula_weight         158.10
_chemical_name_common            '2,3-difluorobenzoic acid'
_chemical_name_systematic        '2,3-difluorobenzoic acid'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.7610(10)
_cell_length_b                   6.5200(10)
_cell_length_c                   26.521(2)
_cell_measurement_reflns_used    25713
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.1
_cell_volume                     649.8(2)
_computing_cell_refinement       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
HKL-3000SM (Minor <i>et al.</i>,  2006),
Mercury (Macrae <i>et al.</i>,  2006),
ORTEPIII (Burnett & Johnson, 1996) and
ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  'HKL-3000SM (Minor <i>et al.</i>,  2006)'
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and
HKL-3000SM (Minor <i>et al.</i>,  2006)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
and HKL-3000SM (Minor <i>et al.</i>,  2006)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans with \c offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71074
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            25713
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski <i>et al.</i>,  2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+0.0891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                1371
_reflns_number_total             1881
_reflns_observed_criterion       >-3sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2199.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217606
_cod_database_fobs_code          2217606