2-Fluoro-4-(methoxycarbonyl)benzoic acid
Wagner, Carl E.; Groy, Thomas L.; Acta Crystallographica Section E 66 (2010) o2340–; doi:10.1107/S1600536810032253

data_2227877
_publ_section_title
;
 2-Fluoro-4-(methoxycarbonyl)benzoic acid
;
_journal_coeditor_code           PB2036
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2340
_journal_paper_doi               10.1107/S1600536810032253
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C9 H7 F O4'
_chemical_formula_moiety         'C9 H7 F O4'
_chemical_formula_sum            'C9 H7 F O4'
_chemical_formula_weight         198.15
_chemical_melting_point          427
_chemical_name_systematic
;
2-Fluoro-4-(methoxycarbonyl)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           'APEX2 v2009.3-0'
_cell_angle_alpha                99.480(14)
_cell_angle_beta                 108.748(13)
_cell_angle_gamma                99.240(14)
_cell_formula_units_Z            2
_cell_length_a                   7.536(7)
_cell_length_b                   7.591(7)
_cell_length_c                   8.523(8)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      11.9163
_cell_measurement_theta_min      4.5333
_cell_volume                     443.3(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2008)'
_computing_molecular_graphics    'XSHELL (Bruker, 2004)'
_computing_publication_material  'APEX2 (Bruker, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.1235
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2526
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_correction_T_min  0.9686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0656
_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^)+(0.0000P)^2^+0.1145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1897
_reflns_number_gt                1025
_reflns_number_total             1535
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pb2036.cif
_cod_data_source_block           I
_cod_database_code               2227877
_cod_database_fobs_code          2227877