(<i>E</i>)-2-[(2-Hydroxy-5-nitrophenyl)iminiomethyl]-4-nitrophenolate
Hijji, Yousef M.; Barare, Belygona; Butcher, Ray J.; Jasinski, Jerry P.; Acta Crystallographica Section E 65 (2009) o291–o292; doi:10.1107/S1600536809000543

data_2220806
_publ_section_title
;
 (<i>E</i>)-2-[(2-Hydroxy-5-nitrophenyl)iminiomethyl]-4-nitrophenolate
;
_journal_coeditor_code           HG2463
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o291
_journal_page_last               o292
_journal_paper_doi               10.1107/S1600536809000543
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H9 N3 O6'
_chemical_formula_moiety         'C13 H9 N3 O6'
_chemical_formula_sum            'C13 H9 N3 O6'
_chemical_formula_weight         303.23
_chemical_name_systematic
;
(<i>E</i>)-2-[(2-Hydroxy-5-nitrophenyl)iminiomethyl]-4-nitrophenolate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.433(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.96490(10)
_cell_length_b                   8.61100(10)
_cell_length_c                   19.1190(3)
_cell_measurement_reflns_used    3209
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      73.2361
_cell_measurement_theta_min      3.8998
_cell_volume                     1297.11(3)
_computing_cell_refinement
'<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f and \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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6432
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.20
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        <2%
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0833P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                1819
_reflns_number_total             2495
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2463.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220806
_cod_database_fobs_code          2220806