Crystal structure of <i>S</i>-hexyl (<i>E</i>)-3-(2-hydroxybenzylidene)dithiocarbazate
Begum, M. S.; Howlader, M. B. H.; Sheikh, M. C.; Miyatake, R.; Zangrando, E.; Acta Crystallographica Section E 72 (2016) 290–292; doi:10.1107/S2056989016001857

data_2241546
_publ_section_title
;
 Crystal structure of <i>S</i>-hexyl
 (<i>E</i>)-3-(2-hydroxybenzylidene)dithiocarbazate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              290
_journal_page_last               292
_journal_paper_doi               10.1107/S2056989016001857
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C14 H20 N2 O S2'
_chemical_formula_moiety         'C14 H20 N2 O S2'
_chemical_formula_sum            'C14 H20 N2 O S2'
_chemical_formula_weight         296.44
_chemical_name_systematic
;
<i>S</i>-Hexyl (<i>E</i>)-3-(2-hydroxybenzylidene)dithiocarbazate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.8080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.9744(4)
_cell_length_b                   16.0269(3)
_cell_length_c                   21.1146(4)
_cell_measurement_reflns_used    48491
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      3.48
_cell_volume                     6307.1(2)
_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
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10367
_diffrn_reflns_theta_full        63.685
_diffrn_reflns_theta_max         63.685
_diffrn_reflns_theta_min         3.485
_exptl_absorpt_coefficient_mu    3.009
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         10367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0646
_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^)+(0.1083P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                6152
_reflns_number_total             10367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5276sup1.cif
_cod_data_source_block           I
_cod_database_code               2241546
_cod_database_fobs_code          2241546
_shelx_estimated_absorpt_t_min   0.315
_shelx_estimated_absorpt_t_max   0.428
_shelx_hkl_checksum              21324
_shelx_res_checksum              15253