Crystal structure of <i>S</i>-hexyl (<i>E</i>)-3-(4-methoxybenzylidene)dithiocarbazate
Begum, M. S.; Howlader, M. B. H.; Miyatake, R.; Zangrando, E.; Sheikh, M. C.; Acta Crystallographica Section E 71 (2015) o199–; doi:10.1107/S2056989015003199

data_2240455
_publ_section_title
;
 Crystal structure of <i>S</i>-hexyl
 (<i>E</i>)-3-(4-methoxybenzylidene)dithiocarbazate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o199
_journal_paper_doi               10.1107/S2056989015003199
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H22 N2 O S2'
_chemical_formula_moiety         'C15 H22 N2 O S2'
_chemical_formula_sum            'C15 H22 N2 O S2'
_chemical_formula_weight         310.47
_chemical_name_systematic
;
<i>S</i>-Hexyl
(<i>E</i>)-3-(4-methoxybenzylidene)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                75.7300(9)
_cell_angle_beta                 84.7599(10)
_cell_angle_gamma                84.6141(9)
_cell_formula_units_Z            2
_cell_length_a                   4.55596(8)
_cell_length_b                   12.4224(3)
_cell_length_c                   14.9619(3)
_cell_measurement_reflns_used    8917
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      3.06
_cell_volume                     814.99(3)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2010)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2010)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2010)
;
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0816
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9377
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.932
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             332.00
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2932
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0700P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                2385
_reflns_number_total             2932
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            hb7372sup1.cif
_cod_data_source_block           I
_cod_database_code               2240455
_cod_database_fobs_code          2240455