Crystal structure of 1-(4-formylbenzylidene)thiosemicarbazone
Carballo, Rosa; Pino-Cuevas, Arantxa; Vázquez-López, Ezequiel M.; Acta Crystallographica Section E 70 (2014) o970–; doi:10.1107/S1600536814017255

data_2239857
_publ_section_title
;
 Crystal structure of 1-(4-formylbenzylidene)thiosemicarbazone
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o970
_journal_paper_doi               10.1107/S1600536814017255
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C9 H9 N3 O S'
_chemical_formula_moiety         'C9 H9 N3 O S'
_chemical_formula_sum            'C9 H9 N3 O S'
_chemical_formula_weight         207.25
_chemical_name_systematic
;
1-(4-Formylbenzylidene)thiosemicarbazone
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 110.2860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.3888(9)
_cell_length_b                   11.7972(8)
_cell_length_c                   14.9428(11)
_cell_measurement_reflns_used    6097
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.26
_cell_volume                     2048.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19018
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.047
_diffrn_reflns_theta_min         1.752
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0442P)^2^+0.8755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                3344
_reflns_number_total             4920
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7254sup1.cif
_cod_data_source_block           I
_cod_database_code               2239857
_cod_database_fobs_code          2239857
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.912
_shelx_hkl_checksum              28377
_shelx_res_checksum              65543
_shelxl_version_number           .2013