Salicylaldehyde 4,4'-(hexane-1,6-diyl)thiosemicarbazone
Leji Latheef; E. Manoj; M. R. Prathapachandra Kurup; Acta Crystallographica Section C 62 (2006) o16–o18; doi:10.1107/S010827010503564X

data_2014335
_publ_section_title
;
 Salicylaldehyde 4,4'-(hexane-1,6-diyl)thiosemicarbazone
;
_journal_coeditor_code           GA1110
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o16
_journal_page_last               o18
_journal_paper_doi               10.1107/S010827010503564X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C14 H19 N3 O S'
_chemical_formula_moiety         'C14 H19 N3 O S'
_chemical_formula_sum            'C14 H19 N3 O S'
_chemical_formula_weight         277.38
_chemical_name_systematic
;
Salicylaldehyde 4,4'-(hexane-1,6-diyl)thiosemicarbazone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.617(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4480(11)
_cell_length_b                   14.099(2)
_cell_length_c                   15.924(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.3600
_cell_measurement_theta_min      5.1100
_cell_volume                     1443.0(4)
_computing_cell_refinement       Argus-MACH3
_computing_data_collection       'Argus-MACH3 (Nonius, 1997)'
_computing_data_reduction        'Maxus (Mackay <i>et al.</i>,  1998)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Nonius MACH3'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2764
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0454P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                1290
_reflns_number_total             2524
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga1110.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2014335
_cod_database_fobs_code          2014335