Crystal structure of benzyl (E)-2-(3,4-dimethoxybenzylidene)hydrazine-1-carbodithioate
Tan, Yew-Fung; Break, Mohammed Khaled bin; Tahir, M. Ibrahim M.; Khoo, Teng-Jin; Acta Crystallographica Section E Crystallographic Communications 71 (2015) 238–; doi:10.1107/S205698901500095X

data_2019829
_publ_section_title
;
 Crystal structure of benzyl
 (E)-2-(3,4-dimethoxybenzylidene)hydrazine-1-carbodithioate
;
_journal_coeditor_code           SU5044
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              238
_journal_paper_doi               10.1107/S205698901500095X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C17 H18 N2 O2 S2'
_chemical_formula_moiety         'C17 H18 N2 O2 S2'
_chemical_formula_sum            'C17 H18 N2 O2 S2'
_chemical_formula_weight         346.45
_chemical_name_systematic
;
Benzyl (<i>E</i>)-2-(3,4-dimethoxybenzylidene)hydrazine-1-carbodithioate
;
_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   difmap
_atom_sites_solution_primary     other
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                90.899(6)
_cell_angle_beta                 97.203(5)
_cell_angle_gamma                91.200(6)
_cell_formula_units_Z            4
_cell_length_a                   9.6432(5)
_cell_length_b                   10.7960(10)
_cell_length_c                   16.1673(10)
_cell_measurement_reflns_used    8676
_cell_measurement_temperature    100
_cell_measurement_theta_max      73
_cell_measurement_theta_min      4
_cell_volume                     1669.2(2)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2002)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2002)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2002)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23678
_diffrn_reflns_theta_full        70.494
_diffrn_reflns_theta_max         73.432
_diffrn_reflns_theta_min         4.096
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.980
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2002)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.0007741
_refine_ls_shift/su_mean         0.0000501
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick
 w=1/[\s^2^(F^2^) + ( 0.07P)^2^ + 0.48P]
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1055
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                5514
_reflns_number_total             6592
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5044sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2019829
_cod_database_fobs_code          2019829