A second polymorph of (<i>Z</i>)-3-amino-4-(2-phenylhydrazinylidene)-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
Elgazwy, Abdel-Sattar S. Hamad; Jones, Peter G.; Acta Crystallographica Section E 70 (2014) o141–o142; doi:10.1107/S1600536814000427

data_2238965
_publ_section_title
;
 A second polymorph of
 (<i>Z</i>)-3-amino-4-(2-phenylhydrazinylidene)-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
;
_journal_coeditor_code           ZQ2216
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o141
_journal_page_last               o142
_journal_paper_doi               10.1107/S1600536814000427
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C9 H9 N5 O'
_chemical_formula_moiety         'C9 H9 N5 O'
_chemical_formula_sum            'C9 H9 N5 O'
_chemical_formula_weight         203.21
_chemical_melting_point_gt       120
_chemical_melting_point_lt       119
_chemical_name_common
;
(Z)-3-amino-4-(2-phenylhydrazono)pyrazol-5(4H)-one
;
_chemical_name_systematic
(<i>Z</i>)-3-Amino-4-(2-phenylhydrazinylidene)-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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.005(5)
_cell_angle_beta                 81.271(5)
_cell_angle_gamma                70.512(5)
_cell_formula_units_Z            2
_cell_length_a                   6.4433(4)
_cell_length_b                   7.4563(5)
_cell_length_c                   10.1989(6)
_cell_measurement_reflns_used    18469
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.4
_cell_measurement_theta_min      2.9
_cell_volume                     452.58(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2010)
;
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0103
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31042
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.45
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            'brown-orange dichroic'
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0618P)^2^+0.1329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                2649
_reflns_number_total             2848
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2216sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        452.57(5)
_cod_database_code               2238965
_cod_database_fobs_code          2238965