2-Amino-3,4,5,6-tetrafluorobenzoic acid
Liao, Xiao-Jian; Guo, Wei; Xu, Shi-Hai; Acta Crystallographica Section E 67 (2011) o1732–; doi:10.1107/S1600536811023087

data_2230969
_publ_section_title
;
 2-Amino-3,4,5,6-tetrafluorobenzoic acid
;
_journal_coeditor_code           ZS2117
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1732
_journal_paper_doi               10.1107/S1600536811023087
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C7 H3 F4 N O2'
_chemical_formula_moiety         'C7 H3 F4 N O2'
_chemical_formula_sum            'C7 H3 F4 N O2'
_chemical_formula_weight         209.10
_chemical_name_systematic
;
2-Amino-3,4,5,6-tetrafluorobenzoic acid
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                80.378(8)
_cell_angle_beta                 79.764(8)
_cell_angle_gamma                82.011(8)
_cell_formula_units_Z            8
_cell_length_a                   11.0367(11)
_cell_length_b                   11.3664(11)
_cell_length_c                   12.5702(12)
_cell_measurement_reflns_used    4167
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      62.7317
_cell_measurement_theta_min      3.6089
_cell_volume                     1520.2(3)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295.0
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Sapphire3 Gemini ultra CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8708
_diffrn_reflns_theta_full        62.82
_diffrn_reflns_theta_max         62.82
_diffrn_reflns_theta_min         3.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.791
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         4791
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0935P)^2^+0.6844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1774
_reflns_number_gt                3521
_reflns_number_total             4791
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2117.cif
_cod_data_source_block           global
_cod_database_code               2230969