(E)-2,4,5-trifluoro-N-(4-fluorobenzylidene)aniline
Tizzard, G; Threlfall, T; Ling, S; Coles, S; Crystal Structure Report Archive  (2011) 1424–; doi:

data_1519110
_publ_section_title
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 (E)-2,4,5-trifluoro-N-(4-fluorobenzylidene)aniline
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1424
_journal_year                    2011
_chemical_formula_sum            'C13 H0 F4 N'
_chemical_formula_weight         246.14
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4649(4)
_cell_length_b                   7.6187(4)
_cell_length_c                   21.2897(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1048.61(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1050
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8992
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_correction_T_min  0.9858
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.668
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.668
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0541
_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^)+(0.1376P)^2^+3.7929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1728
_reflns_number_gt                1344
_reflns_number_total             1831
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            eCrystal-2010sl0006a.cif
_cod_data_source_block           2010sl0006a
_cod_depositor_comments
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Citation :
Tizzard, G and Threlfall, T and Ling, S and Coles, S 
(2011) University of Southampton, 
Crystal Structure Report Archive. (doi:10.5258/ecrystals/1424)

Citation for eCrystals: 
Coles, S.J., Hursthouse, M.B., Frey, J.G. and Rousay, E. (2004), 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.1594/ecrystals.chem.soton.ac.uk/145) 
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_cod_database_code               1519110