(<i>E</i>)-2-[(<i>E</i>)-3-(Hydroxyimino)butan-2-ylidene]-<i>N</i>-methylhydrazinecarbothioamide
Abduelftah, Halema Shaban; Ali, Amna Qasem; Eltayeb, Naser Eltaher; Teoh, Siang Guan; Fun, Hoong-Kun; Acta Crystallographica Section E 68 (2012) o184–; doi:10.1107/S1600536811053621

data_2233251
_publ_section_title
;
 (<i>E</i>)-2-[(<i>E</i>)-3-(Hydroxyimino)butan-2-ylidene]-<i>N</i>-methylhydrazinecarbothioamide
;
_journal_coeditor_code           MW2038
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o184
_journal_paper_doi               10.1107/S1600536811053621
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C6 H12 N4 O S'
_chemical_formula_moiety         'C6 H12 N4 O S'
_chemical_formula_sum            'C6 H12 N4 O S'
_chemical_formula_weight         188.26
_chemical_melting_point_gt       487.5
_chemical_melting_point_lt       490
_chemical_name_systematic
;
(<i>E</i>)-2-[(<i>E</i>)-3-(Hydroxyimino)butan-2-ylidene]-<i>N</i>-
methylhydrazinecarbothioamide
;
_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                79.7500(10)
_cell_angle_beta                 89.5090(10)
_cell_angle_gamma                85.0830(10)
_cell_formula_units_Z            2
_cell_length_a                   5.52050(10)
_cell_length_b                   8.6077(2)
_cell_length_c                   9.5650(2)
_cell_measurement_reflns_used    7387
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.71
_cell_measurement_theta_min      2.41
_cell_volume                     445.607(16)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12035
_diffrn_reflns_theta_full        32.73
_diffrn_reflns_theta_max         32.73
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.9781
_exptl_absorpt_correction_T_min  0.8537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0347P)^2^+0.1679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                2920
_reflns_number_total             3256
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            mw2038.cif
_cod_data_source_block           I
_cod_database_code               2233251
_cod_database_fobs_code          2233251