4-{4-[(<i>E</i>)-(2-Hydroxyphenyl)iminomethyl]phenoxy}benzene-1,2-dicarbonitrile
Tuncer, Hülya; Görgülü, Ahmet Orhan; Hökelek, Tuncer; Acta Crystallographica Section E 68 (2012) o565–o566; doi:10.1107/S1600536812003649

data_2234045
_publ_section_title
;
 4-{4-[(<i>E</i>)-(2-Hydroxyphenyl)iminomethyl]phenoxy}benzene-1,2-dicarbonitrile
;
_journal_coeditor_code           XU5458
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o565
_journal_page_last               o566
_journal_paper_doi               10.1107/S1600536812003649
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H13 N3 O2'
_chemical_formula_moiety         'C21 H13 N3 O2'
_chemical_formula_sum            'C21 H13 N3 O2'
_chemical_formula_weight         339.34
_chemical_name_systematic
;
4-{4-[(<i>E</i>)-(2-Hydroxyphenyl)iminomethyl]phenoxy}benzene-1,2-dicarbonitrile
;
_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                109.940(15)
_cell_angle_beta                 96.937(16)
_cell_angle_gamma                104.182(15)
_cell_formula_units_Z            4
_cell_length_a                   9.842(3)
_cell_length_b                   13.448(4)
_cell_length_c                   14.061(4)
_cell_measurement_reflns_used    4598
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      2.32
_cell_volume                     1653.0(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28993
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9883
_exptl_absorpt_correction_T_min  0.9747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.260
_refine_ls_extinction_coef       0.0067(11)
_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   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8180
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0581P)^2^+0.3399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                4415
_reflns_number_total             8180
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5458.cif
_cod_data_source_block           I
_cod_original_cell_volume        1652.9(9)
_cod_database_code               2234045
_cod_database_fobs_code          2234045