(E)-2,4-difluoro-N-(4-fluorobenzylidene)aniline
Tizzard, G.; Threlfall, T.; Ling, S.; Coles, S.; Crystal Structure Report Archive  (2010) 1426–; doi:

data_1520481
_publ_section_title
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 (E)-2,4-difluoro-N-(4-fluorobenzylidene)aniline
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1426
_journal_year                    2010
_chemical_formula_sum            'C13 H0 F3 N'
_chemical_formula_weight         227.14
_space_group_IT_number           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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.030(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3923(12)
_cell_length_b                   7.4769(10)
_cell_length_c                   21.635(4)
_cell_measurement_temperature    120(2)
_cell_volume                     1034.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_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  0.1382
_diffrn_reflns_av_sigmaI/netI    0.3485
_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       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13483
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.9938
_exptl_absorpt_correction_T_min  0.9682
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         7813
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.2783
_refine_ls_R_factor_gt           0.0935
_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^)+(0.1822P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2229
_refine_ls_wR_factor_ref         0.3505
_reflns_number_gt                2676
_reflns_number_total             7813
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            eCrystal-1426.cif
_cod_data_source_block           2010sl0008a
_cod_depositor_comments
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Citation :
Tizzard, G and Threlfall, T and Ling, S and Coles, S (2010) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1426)

More at:
http://ecrystals.chem.soton.ac.uk/1426/
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_cod_original_cell_volume        1034.1(3)
_cod_database_code               1520481