(<i>E</i>)-<i>N</i>-Ethyl-2-[(<i>E</i>)-3-(hydroxyimino)butan-2-ylidene]hydrazinecarbothioamide
Abduelftah, Halema Shaban; Ali, Amna Qasem; Eltayeb, Naser Eltaher; Teoh, Siang Guan; Fun, Hoong-Kun; Acta Crystallographica Section E 68 (2012) o2552–; doi:10.1107/S1600536812028632

data_2235927
_publ_section_title
;
 (<i>E</i>)-<i>N</i>-Ethyl-2-[(<i>E</i>)-3-(hydroxyimino)butan-2-ylidene]hydrazinecarbothioamide
;
_journal_coeditor_code           NG5276
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2552
_journal_paper_doi               10.1107/S1600536812028632
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C7 H14 N4 O S'
_chemical_formula_moiety         'C7 H14 N4 O S'
_chemical_formula_sum            'C7 H14 N4 O S'
_chemical_formula_weight         202.28
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>-Ethyl-2-[(<i>E</i>)-3-(hydroxyimino)butan-2-
ylidene]hydrazinecarbothioamide
;
_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                71.3090(10)
_cell_angle_beta                 76.3180(10)
_cell_angle_gamma                86.4200(10)
_cell_formula_units_Z            2
_cell_length_a                   5.7065(2)
_cell_length_b                   9.0632(3)
_cell_length_c                   10.7109(4)
_cell_measurement_reflns_used    8235
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      35.10
_cell_measurement_theta_min      3.60
_cell_volume                     509.80(3)
_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(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15442
_diffrn_reflns_theta_full        34.00
_diffrn_reflns_theta_max         34.00
_diffrn_reflns_theta_min         2.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.9791
_exptl_absorpt_correction_T_min  0.8543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         4093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0432P)^2^+0.1608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                3648
_reflns_number_total             4093
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5276.cif
_cod_data_source_block           I
_cod_database_code               2235927
_cod_database_fobs_code          2235927