4-{[2-(2,4-Dinitrophenyl)hydrazinylidene](phenyl)methyl}-5-methyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one ethanol monosolvate
Idemudia, Omoruyi G.; Sadimenko, Alexander P.; Hosten, Eric C.; Acta Crystallographica Section E 68 (2012) o3380–; doi:10.1107/S1600536812044935

data_2236976
_publ_section_title
;
 4-{[2-(2,4-Dinitrophenyl)hydrazinylidene](phenyl)methyl}-5-methyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
 ethanol monosolvate
;
_journal_coeditor_code           NG5294
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3380
_journal_paper_doi               10.1107/S1600536812044935
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C23 H18 N6 O5, C2 H6 O'
_chemical_formula_moiety         'C23 H18 N6 O5, C2 H6 O'
_chemical_formula_sum            'C25 H24 N6 O6'
_chemical_formula_weight         504.50
_chemical_melting_point          507
_chemical_name_common            'Uyi C20'
_chemical_name_systematic
;
4-{[2-(2,4-Dinitrophenyl)hydrazinylidene](phenyl)methyl}-5-methyl-2-
phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one ethanol monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_beta                 111.3470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8289(4)
_cell_length_b                   14.3247(4)
_cell_length_c                   14.4213(4)
_cell_measurement_reflns_used    94
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      28.8563
_cell_measurement_theta_min      2.9058
_cell_volume                     2468.38(13)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and SHELXLE (H\"ubschle <i>et al.</i>, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23873
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.390
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0507P)^2^+0.8241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                5136
_reflns_number_total             6124
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5294.cif
_cod_data_source_block           I
_cod_original_cell_volume        2468.38(12)
_cod_database_code               2236976
_cod_database_fobs_code          2236976