(2<i>E</i>,3<i>E</i>)-2,3-Bis(1,3-dithiolan-2-ylidenehydrazono)butane
Yang, Ling-Juan; Li, Zhi-Gang; Liu, Xiao-Lan; Liu, Yong-Hong; Acta Crystallographica Section E 63 (2007) o4501–o4501; doi:10.1107/S1600536807053639

data_2216334
_publ_section_title
;
 (2<i>E</i>,3<i>E</i>)-2,3-Bis(1,3-dithiolan-2-ylidenehydrazono)butane
;
_journal_coeditor_code           BV2077
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4501
_journal_page_last               o4501
_journal_paper_doi               10.1107/S1600536807053639
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H14 N4 S4'
_chemical_formula_moiety         'C10 H14 N4 S4'
_chemical_formula_sum            'C10 H14 N4 S4'
_chemical_formula_weight         318.49
_chemical_melting_point          392
_chemical_name_systematic
;
(2E,3E)-2,3-Bis(1,3-dithiolan-2-ylidenehydrazono)butane
;
_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                 100.108(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0210(17)
_cell_length_b                   17.939(4)
_cell_length_c                   10.227(2)
_cell_measurement_reflns_used    2725
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      2.82
_cell_volume                     1448.7(5)
_computing_cell_refinement       'SAINT (Bruker,1997)'
_computing_data_collection       'SMART (Bruker,1997)'
_computing_data_reduction        'SAINT (Bruker,1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Bruker,1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8087
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.956872
_exptl_absorpt_correction_T_min  0.748905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997; Blessing, 1995)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2963
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0563P)^2^+0.5471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                2041
_reflns_number_total             2963
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2077.cif
_cod_data_source_block           I
_cod_original_cell_volume        1448.6(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216334
_cod_database_fobs_code          2216334