Crystal structure of 4-methylbenzyl <i>N</i>'-[(thiophen-2-yl)methylidene]hydrazinecarbodithioate
binti Ramli, Syahirah; Ravoof, Thahira Begum S. A.; Tahir, Mohamed Ibrahim Mohamed; Tiekink, Edward R. T.; Acta Crystallographica Section E 71 (2015) o475–o476; doi:10.1107/S205698901501107X

data_2240835
_publ_section_title
;
 Crystal structure of 4-methylbenzyl
 <i>N</i>'-[(thiophen-2-yl)methylidene]hydrazinecarbodithioate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o475
_journal_page_last               o476
_journal_paper_doi               10.1107/S205698901501107X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H16 N2 S3'
_chemical_formula_moiety         'C15 H16 N2 S3'
_chemical_formula_sum            'C15 H16 N2 S3'
_chemical_formula_weight         320.48
_chemical_name_common
;
4-Methylbenzyl
<i>N</i>'-[(thiophen-2-yl)methylidene]hydrazinecarbodithioate
;
_chemical_name_systematic
'[({[(4-Methylphenyl)methyl]sulfanyl}methanethioyl)amino][1-(thiophen-2-yl)ethylidene]amine'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.263(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6956(4)
_cell_length_b                   14.3424(9)
_cell_length_c                   18.9255(11)
_cell_measurement_reflns_used    3915
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.25
_cell_measurement_theta_min      3.08
_cell_volume                     1545.98(17)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1952
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Oxford Diffraction Xcaliber Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54182
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8463
_diffrn_reflns_theta_full        67.682
_diffrn_reflns_theta_max         71.309
_diffrn_reflns_theta_min         3.867
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.299
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2830
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+0.9619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                2506
_reflns_number_total             2830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7439sup1.cf
_cod_data_source_block           I
_cod_database_code               2240835
_cod_database_fobs_code          2240835
_shelx_estimated_absorpt_t_min   0.565
_shelx_estimated_absorpt_t_max   0.782
_shelx_hkl_checksum              10531
_shelx_res_checksum              77473