Crystal structure of (<i>Z</i>)-4-methylbenzyl 3-[1-(5-methylpyridin-2-yl)ethylidene]dithiocarbazate
Ravoof, Thahira Begum S. A.; Tiekink, Edward R. T.; Omar, Siti Aminah; Begum, Sharifa Zaithun; Tahir, Mohamed I. M.; Acta Crystallographica Section E 71 (2015) o1071–o1072; doi:10.1107/S205698901502407X

data_2241511
_publ_section_title
;
 Crystal structure of (<i>Z</i>)-4-methylbenzyl
 3-[1-(5-methylpyridin-2-yl)ethylidene]dithiocarbazate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1071
_journal_page_last               o1072
_journal_paper_doi               10.1107/S205698901502407X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C17 H19 N3 S2'
_chemical_formula_moiety         'C17 H19 N3 S2'
_chemical_formula_sum            'C17 H19 N3 S2'
_chemical_formula_weight         329.47
_chemical_name_systematic
;
(<i>Z</i>)-4-Methylbenzyl 3-[1-(5-methylpyridin-2-yl)ethylidene]dithiocarbazate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.620(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0073(2)
_cell_length_b                   12.3856(2)
_cell_length_c                   7.55530(10)
_cell_measurement_reflns_used    12240
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71
_cell_measurement_theta_min      4
_cell_volume                     833.35(3)
_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 <i>DIAMOND</i> (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 1.000
_diffrn_measured_fraction_theta_max 0.994
_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  0.0213
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16118
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         71.471
_diffrn_reflns_theta_min         3.568
_exptl_absorpt_coefficient_mu    2.880
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       prism
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.302
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1558 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013).
;
_refine_ls_abs_structure_Flack   -0.011(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3195
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0663P)^2^+0.1105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                3191
_reflns_number_total             3195
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7554sup1.cif
_cod_data_source_block           I
_cod_database_code               2241511
_cod_database_fobs_code          2241511
_shelx_estimated_absorpt_t_min   0.469
_shelx_estimated_absorpt_t_max   0.625
_shelx_hkl_checksum              22801
_shelx_res_checksum              94572