A cinnamaldehyde Schiff base of <i>S</i>-(4-methylbenzyl) dithiocarbazate: crystal structure, Hirshfeld surface analysis and computational study
Yusof, Enis Nadia Md; Tahir, Mohamed I. M.; Ravoof, Thahira B. S. A.; Tan, Sang Loon; Tiekink, Edward R. T.; Acta Crystallographica Section E 73 (2017) 543–549; doi:10.1107/S2056989017003991

data_2242090
_publ_section_title
;
 A cinnamaldehyde Schiff base of <i>S</i>-(4-methylbenzyl)
 dithiocarbazate: crystal structure, Hirshfeld surface analysis and
 computational study
;
_journal_coeditor_code           HB7666
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              543
_journal_page_last               549
_journal_paper_doi               10.1107/S2056989017003991
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C18 H18 N2 S2'
_chemical_formula_moiety         'C18 H18 N2 S2'
_chemical_formula_sum            'C18 H18 N2 S2'
_chemical_formula_weight         326.46
_chemical_name_systematic
;
(<i>E</i>)-4-Methylbenzyl
2-[(<i>E</i>)-3-phenylallylidene]hydrazinecarbodithioate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                62.451(6)
_cell_angle_beta                 84.441(5)
_cell_angle_gamma                88.930(5)
_cell_formula_units_Z            2
_cell_length_a                   5.6720(3)
_cell_length_b                   12.6288(7)
_cell_length_c                   13.4690(8)
_cell_measurement_reflns_used    5602
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.1645
_cell_measurement_theta_min      3.7168
_cell_volume                     851.00(10)
_computing_cell_refinement
;
CrysAlis (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis (Agilent, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1952
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Agilent Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11378
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         71.301
_diffrn_reflns_theta_min         3.720
_exptl_absorpt_coefficient_mu    2.800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro (Agilent, 2011)
;
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3272
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+0.2179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                2922
_reflns_number_total             3272
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7666sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        851.00(9)
_cod_database_code               2242090
_cod_database_fobs_code          2242090
_shelx_estimated_absorpt_t_min   0.618
_shelx_estimated_absorpt_t_max   0.807
_shelx_hkl_checksum              21101
_shelx_res_checksum              26316