Non-centrosymmetric crystals of new N-benzylideneaniline derivatives as potential materials for non-linear optics.
Souza, Talita Evelyn; Rosa, Iara Maria Landre; Legendre, Alexandre Oliveira; Paschoal, Diego; Maia, Lauro J. Q.; Dos Santos, Hélio F; Matins, Felipe Terra; Doriguetto, Antonio Carlos; Acta crystallographica Section B, Structural science, crystal engineering and materials 71 (2015) 416–426; doi:10.1107/S2052520615008859

data_2311675
_publ_section_title
;
 Non-centrosymmetric crystals of new N-benzylideneaniline derivatives as
 potential materials for non-linear optics.
;
_journal_coeditor_code           AO5005
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              416
_journal_page_last               426
_journal_paper_doi               10.1107/S2052520615008859
_journal_volume                  71
_journal_year                    2015
_chemical_formula_analytical     'C19 H14 N4 O4'
_chemical_formula_iupac          'C19 H14 N4 O4'
_chemical_formula_moiety         'C19 H14 N4 O4'
_chemical_formula_sum            'C19 H14 N4 O4'
_chemical_formula_weight         362.34
_chemical_name_common            2,4-dinitrobenzylidene-p-phenylaminoaniline
_chemical_name_systematic
;
N-[4-(2,4-dinitrobenzylideneamino)phenyl]phenylamine
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5715(2)
_cell_length_b                   15.0533(4)
_cell_length_c                   17.0598(5)
_cell_measurement_reflns_used    3724
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.4845
_cell_measurement_theta_min      2.5879
_cell_volume                     1687.60(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6008
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.117
_refine_diff_density_min         -0.172
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.0662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                2612
_reflns_number_total             2905
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ao5005sup1.cif
_cod_data_source_block           II
_cod_database_code               2311675