2-{(<i>E</i>)-[(4-Methylphenyl)imino]methyl}-4-nitrophenol‒2-{(<i>E</i>)-[(4-methylphenyl)iminio]methyl}-4-nitrophenolate (0.60/0.40)
Tahir, M. Nawaz; Shad, Hazoor Ahmad; Tariq, Riaz H.; Acta Crystallographica Section E 67 (2011) o2319–; doi:10.1107/S1600536811032028

data_2231501
_publ_section_title
;
 2-{(<i>E</i>)-[(4-Methylphenyl)imino]methyl}-4-nitrophenol--2-{(<i>E</i>)-[(4-methylphenyl)iminio]methyl}-4-nitrophenolate
 (0.60/0.40)
;
_journal_coeditor_code           HB6352
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2319
_journal_paper_doi               10.1107/S1600536811032028
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '0.6C14 H12 N2 O3, 0.4C14 H12 N2 O3'
_chemical_formula_moiety         '0.6(C14 H12 N2 O3), 0.4(C14 H12 N2 O3)'
_chemical_formula_sum            'C14 H12 N2 O3'
_chemical_formula_weight         256.26
_chemical_name_systematic
;
2-{(<i>E</i>)-[(4-Methylphenyl)imino]methyl}-4-nitrophenol--
2-{(<i>E</i>)-[(4-methylphenyl)iminio]methyl}-4-nitrophenolate (0.60/0.40)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 95.400(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0623(6)
_cell_length_b                   14.1723(8)
_cell_length_c                   6.2357(3)
_cell_measurement_reflns_used    1395
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.04
_cell_volume                     1237.23(11)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_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      296(2)
_diffrn_detector_area_resol_mean 8.10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9733
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.181
_refine_ls_extinction_coef       0.0052(14)
_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   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0558P)^2^+0.2667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                1395
_reflns_number_total             2238
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6352.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231501
_cod_database_fobs_code          2231501