(<i>Z</i>)-1-(2-Chlorophenyl)-3-methyl-4-[2-(4-nitrophenyl)hydrazin-1-ylidene]-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
Bustos, Carlos; Escobar-Fuentealba, Andrés; Alvarez-Thon, Luis; Faundez-Gutierrez, Rodrigo; Garland, Maria Teresa; Acta Crystallographica Section E 68 (2012) o2351–o2352; doi:10.1107/S1600536812029790

data_2235778
_publ_section_title
;
 (<i>Z</i>)-1-(2-Chlorophenyl)-3-methyl-4-[2-(4-nitrophenyl)hydrazin-1-ylidene]-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
;
_journal_coeditor_code           DS2200
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2351
_journal_page_last               o2352
_journal_paper_doi               10.1107/S1600536812029790
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H12 Cl1 N5 O3'
_chemical_formula_moiety         'C16 H12 Cl N5 O3'
_chemical_formula_sum            'C16 H12 Cl N5 O3'
_chemical_formula_weight         357.76
_chemical_name_systematic
;
(<i>Z</i>)-1-(2-Chlorophenyl)-3-methyl-4-[2-(4-nitrophenyl)hydrazin-1-
ylidene]-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
;
_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                75.4080(10)
_cell_angle_beta                 86.9430(10)
_cell_angle_gamma                79.7740(10)
_cell_formula_units_Z            4
_cell_length_a                   7.2715(6)
_cell_length_b                   14.7757(12)
_cell_length_c                   15.7609(12)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      1.71
_cell_volume                     1612.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'XP in SHELXTL-PC (Sheldrick, 2008)'
_computing_publication_material
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
'Bruker D8 Discover diffractometer with SMART CCD area-detector'
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13022
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0531P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                4430
_reflns_number_total             6469
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ds2200.cif
_cod_data_source_block           I
_cod_database_code               2235778
_cod_database_fobs_code          2235778