2-Fluoroanilinium <i>N</i>-(2-fluorophenyl)oxamate
Büyükgüngör, Orhan; Odabaşoğlu, Mustafa; Acta Crystallographica Section E 64 (2008) o808–; doi:10.1107/S1600536808008891

data_2218034
_publ_section_title
;
 2-Fluoroanilinium <i>N</i>-(2-fluorophenyl)oxamate
;
_journal_coeditor_code           AT2556
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o808
_journal_paper_doi               10.1107/S1600536808008891
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C6 H7 F N +, C8 H5 F N O3 -'
_chemical_formula_sum            'C14 H12 F2 N2 O3'
_chemical_formula_weight         294.26
_chemical_name_systematic
;
2-Fluoroanilinium N-(2-fluorophenyl)oxamate
;
_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                68.346(11)
_cell_angle_beta                 85.791(11)
_cell_angle_gamma                77.375(11)
_cell_formula_units_Z            2
_cell_length_a                   6.7118(9)
_cell_length_b                   9.5998(14)
_cell_length_c                   11.7000(16)
_cell_measurement_reflns_used    9218
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      1.87
_cell_volume                     683.69(18)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       '\w rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9218
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.9880
_exptl_absorpt_correction_T_min  0.9315
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.780
_exptl_crystal_size_mid          0.473
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.301
_refine_ls_extinction_coef       0.026(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.807
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.807
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1051P)^2^+0.5375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1680
_reflns_number_gt                2023
_reflns_number_total             2684
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2556.cif
_cod_data_source_block           I
_cod_database_code               2218034
_cod_database_fobs_code          2218034