2-{(<i>E</i>)-[(4-Anilinophenyl)imino]methyl}-4-[(<i>E</i>)-(4-methoxyphenyl)diazenyl]phenol
Faizi, Md. Serajul Haque; Dege, Necmi; Goleva, Kateryna; IUCrData 2 (2017) x170548–; doi:10.1107/S241431461700548X

data_1546702
_publ_section_title
;
 2-{(<i>E</i>)-[(4-Anilinophenyl)imino]methyl}-4-[(<i>E</i>)-(4-methoxyphenyl)diazenyl]phenol
;
_journal_coeditor_code           SU4134
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x170548
_journal_paper_doi               10.1107/S241431461700548X
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C26 H22 N4 O2'
_chemical_formula_moiety         'C26 H22 N4 O2'
_chemical_formula_sum            'C26 H22 N4 O2'
_chemical_formula_weight         422.47
_chemical_name_systematic
2-{(<i>E</i>)-[(4-Anilinophenyl)imino]methyl}-4-[(<i>E</i>)-(4-methoxyphenyl)diazenyl]phenol
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 96.037(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   47.514(8)
_cell_length_b                   7.1015(11)
_cell_length_c                   6.1289(10)
_cell_measurement_reflns_used    3571
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.30
_cell_measurement_theta_min      2.90
_cell_volume                     2056.5(6)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
SMART (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenberg & Putz, 2006)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11961
_diffrn_reflns_theta_full        25.065
_diffrn_reflns_theta_max         25.065
_diffrn_reflns_theta_min         2.901
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9806
_exptl_absorpt_correction_T_min  0.9534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       needle
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.206
_refine_ls_extinction_coef       0.0034(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
(SHELXL2016; Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3631
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                2747
_reflns_number_total             3631
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4134sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2056.6(6)
_cod_database_code               1546702
_cod_database_fobs_code          1546702
_shelx_hkl_checksum              62355
_shelx_res_checksum              68475