4-{[2-(2,4-Dinitrophenyl)hydrazinylidene]methyl}phenol ethanol hemisolvate
Zhai, Xiu-Rong; Acta Crystallographica Section E 66 (2010) o3142–; doi:10.1107/S1600536810045782

data_2228263
_publ_section_title
;
 4-{[2-(2,4-Dinitrophenyl)hydrazinylidene]methyl}phenol ethanol
 hemisolvate
;
_journal_coeditor_code           CV2785
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3142
_journal_paper_doi               10.1107/S1600536810045782
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H10 N4 O5, 0.5C2 H6 O'
_chemical_formula_moiety         'C13 H10 N4 O5, 0.5(C2 H6 O)'
_chemical_formula_sum            'C14 H13 N4 O5.5'
_chemical_formula_weight         325.28
_chemical_name_systematic
;
4-{[2-(2,4-Dinitrophenyl)hydrazinylidene]methyl}phenol ethanol hemisolvate
;
_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
_cell_angle_alpha                100.156(4)
_cell_angle_beta                 96.378(4)
_cell_angle_gamma                100.604(4)
_cell_formula_units_Z            2
_cell_length_a                   7.0935(16)
_cell_length_b                   7.2888(17)
_cell_length_c                   14.458(3)
_cell_measurement_reflns_used    748
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.30
_cell_measurement_theta_min      2.89
_cell_volume                     715.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4065
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.252
_refine_ls_extinction_coef       0.017(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2776
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0641
_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^)+(0.1117P)^2^+0.1836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.2302
_reflns_number_gt                1543
_reflns_number_total             2776
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2785.cif
_cod_data_source_block           I
_cod_database_code               2228263
_cod_database_fobs_code          2228263