2-{(<i>E</i>)-[(2<i>Z</i>)-2-(1,2-Dihydrophthalazin-1-ylidene)hydrazinylidene]methyl}phenol
Prasanna, M. K.; Sithambaresan, M.; Pradeepkumar, K.; Kurup, M. R. Prathapachandra; Acta Crystallographica Section E 69 (2013) o1522–o1523; doi:10.1107/S1600536813024203

data_2238690
_publ_section_title
;
 2-{(<i>E</i>)-[(2<i>Z</i>)-2-(1,2-Dihydrophthalazin-1-ylidene)hydrazinylidene]methyl}phenol
;
_journal_coeditor_code           ZL2563
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1522
_journal_page_last               o1523
_journal_paper_doi               10.1107/S1600536813024203
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C15 H12 N4 O'
_chemical_formula_moiety         'C15 H12 N4 O'
_chemical_formula_sum            'C15 H12 N4 O'
_chemical_formula_weight         264.29
_chemical_name_systematic
2-{(<i>E</i>)-[(2<i>Z</i>)-2-(1,2-Dihydrophthalazin-1-ylidene)hydrazinylidene]methyl}phenol
_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                89.774(9)
_cell_angle_beta                 83.113(9)
_cell_angle_gamma                70.356(8)
_cell_formula_units_Z            2
_cell_length_a                   6.8028(12)
_cell_length_b                   8.4263(13)
_cell_length_c                   11.868(2)
_cell_measurement_reflns_used    1437
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.401
_cell_measurement_theta_min      2.563
_cell_volume                     635.60(19)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2010)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3781
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         3.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9819
_exptl_absorpt_correction_T_min  0.9775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.165
_refine_ls_extinction_coef       0.014(4)
_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   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2204
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0527P)^2^+0.1254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                1623
_reflns_number_total             2204
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2563.cif
_cod_data_source_block           I
_cod_original_cell_volume        635.62(19)
_cod_database_code               2238690