(3<i>E</i>)-3-(1,3-Dithiolan-2-ylidenehydrazono)butan-2-one
Liu, Xiao-Lan; Liu, Yong-Hong; Dai, Xiang-Qian; Zhao, Yue; Tong, Ben-Wan; Acta Crystallographica Section E 63 (2007) o4019–o4019; doi:10.1107/S1600536807042420

data_2215394
_publ_section_title
;
 (3<i>E</i>)-3-(1,3-Dithiolan-2-ylidenehydrazono)butan-2-one
;
_journal_coeditor_code           BV2064
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4019
_journal_page_last               o4019
_journal_paper_doi               10.1107/S1600536807042420
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H10 N2 O S2'
_chemical_formula_moiety         'C7 H10 N2 O S2'
_chemical_formula_sum            'C7 H10 N2 O S2'
_chemical_formula_weight         202.29
_chemical_melting_point          343
_chemical_name_systematic
;
(3E)-3-(1,3-Dithiolan-2-ylidenehydrazono)butan-2-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.095(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.878(3)
_cell_length_b                   7.1855(16)
_cell_length_c                   13.423(3)
_cell_measurement_reflns_used    2185
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      3.04
_cell_volume                     972.1(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATO (Spek, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5366
_diffrn_reflns_theta_full        26.69
_diffrn_reflns_theta_max         26.69
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.964102
_exptl_absorpt_correction_T_min  0.852135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997; Blessing, 1995)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.233
_refine_ls_extinction_coef       0.041(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.7077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                1524
_reflns_number_total             2034
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2064.cif
_cod_data_source_block           I
_cod_original_cell_volume        972.2(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215394
_cod_database_fobs_code          2215394