4-(4-Fluoroanilino)-<i>N</i>-(4-fluorophenyl)-3-nitrobenzamide
Wang, Yong; Fan, Kaiqing; Li, Chenghong; Ge, Changhua; Acta Crystallographica Section E 66 (2010) o2909–; doi:10.1107/S1600536810040687

data_2227923
_publ_section_title
;
 4-(4-Fluoroanilino)-<i>N</i>-(4-fluorophenyl)-3-nitrobenzamide
;
_journal_coeditor_code           PV2329
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2909
_journal_paper_doi               10.1107/S1600536810040687
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C19 H13 F2 N3 O3'
_chemical_formula_moiety         'C19 H13 F2 N3 O3'
_chemical_formula_sum            'C19 H13 F2 N3 O3'
_chemical_formula_weight         369.32
_chemical_name_systematic
;
4-(4-Fluoroanilino)-<i>N</i>-(4-fluorophenyl)-3-nitrobenzamide
;
_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                74.75(3)
_cell_angle_beta                 85.67(3)
_cell_angle_gamma                70.76(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8510(16)
_cell_length_b                   8.2720(17)
_cell_length_c                   13.835(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     818.4(4)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\w and 2\q'
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3198
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9652
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.176
_refine_ls_extinction_coef       0.021(4)
_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   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0583
_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^)+(0.0650P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1553
_reflns_number_gt                1559
_reflns_number_total             2962
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2329.cif
_cod_data_source_block           I
_cod_original_cell_volume        818.4(3)
_cod_database_code               2227923
_cod_database_fobs_code          2227923