Crystal structure of <i>S</i>-hexyl (<i>E</i>)-3-(4-methylbenzylidene)dithiocarbazate
Howlader, M. B. H.; Begum, M. S.; Sheikh, M. C.; Miyatake, R.; Zangrando, E.; Acta Crystallographica Section E 71 (2015) o103–o104; doi:10.1107/S2056989015000080

data_2240366
_publ_section_title
;
 Crystal structure of <i>S</i>-hexyl
 (<i>E</i>)-3-(4-methylbenzylidene)dithiocarbazate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o103
_journal_page_last               o104
_journal_paper_doi               10.1107/S2056989015000080
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H22 N2 S2'
_chemical_formula_moiety         'C15 H22 N2 S2'
_chemical_formula_sum            'C15 H22 N2 S2'
_chemical_formula_weight         294.47
_chemical_name_systematic
;
<i>S</i>-Hexyl (<i>E</i>)-3-(4-methylbenzylidene)dithiocarbazate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.1666(7)
_cell_angle_beta                 91.2117(7)
_cell_angle_gamma                94.6754(7)
_cell_formula_units_Z            2
_cell_length_a                   4.79244(9)
_cell_length_b                   11.3790(2)
_cell_length_c                   14.5382(3)
_cell_measurement_reflns_used    7029
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      3.09
_cell_volume                     777.26(3)
_computing_cell_refinement
;
RAPID AUTO (Rigaku, 2001)
;
_computing_data_collection
;
RAPID AUTO (Rigaku, 2001)
;
_computing_data_reduction
;
RAPID AUTO (Rigaku, 2001)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2010)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8970
_diffrn_reflns_theta_full        68.20
_diffrn_reflns_theta_max         68.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.996
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             316.00
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2802
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0784P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                2162
_reflns_number_total             2802
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            su5050sup1.cif
_cod_data_source_block           I
_cod_database_code               2240366
_cod_database_fobs_code          2240366