(1<i>Z</i>,2<i>E</i>)-1-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)ethane-1,2-dione dioxime
Sarıkavaklı, Nursabah; Şahin, Ertan; Hökelek, Tuncer; Acta Crystallographica Section E 63 (2007) o3601–o3601; doi:10.1107/S1600536807035490

data_2214919
_publ_section_title
;(1<i>Z</i>,2<i>E</i>)-1-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)ethane-1,2-dione
 dioxime
;
_journal_coeditor_code           XU2297
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3601
_journal_page_last               o3601
_journal_paper_doi               10.1107/S1600536807035490
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H10 N4 O2'
_chemical_formula_moiety         'C7 H10 N4 O2'
_chemical_formula_sum            'C7 H10 N4 O2'
_chemical_formula_weight         182.19
_chemical_name_systematic
;
(1Z,2E)-1-(3,5-Dimethyl-1H-pyrazol-1-yl)-1,2-ethanedione dioxime
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 104.254(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7598(5)
_cell_length_b                   9.8572(6)
_cell_length_c                   9.8140(7)
_cell_measurement_reflns_used    3673
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.0
_cell_volume                     915.08(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method       '\w 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  0.065
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26614
_diffrn_reflns_theta_full        30.6
_diffrn_reflns_theta_max         30.6
_diffrn_reflns_theta_min         2.9
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.089
_refine_ls_R_factor_gt           0.060
_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^)+(0.072P)^2^+0.1814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.146
_refine_ls_wR_factor_ref         0.164
_reflns_number_gt                1879
_reflns_number_total             2785
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2297.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214919
_cod_database_fobs_code          2214919