(<i>E</i>)-1-(2-Nitrobenzylidene)-4-phenylthiosemicarbazide
Feizi, Samaneh; Rezayan, Ali Hossein; Sardari, Soroush; Notash, Behrouz; Acta Crystallographica Section E 68 (2012) o2154–; doi:10.1107/S1600536812026803

data_2235362
_publ_section_title
;
 (<i>E</i>)-1-(2-Nitrobenzylidene)-4-phenylthiosemicarbazide
;
_journal_coeditor_code           BT5899
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2154
_journal_paper_doi               10.1107/S1600536812026803
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H12 N4 O2 S'
_chemical_formula_moiety         'C14 H12 N4 O2 S'
_chemical_formula_sum            'C14 H12 N4 O2 S'
_chemical_formula_weight         300.35
_chemical_name_systematic
;
(<i>E</i>)-1-(2-Nitrobenzylidene)-4-phenylthiosemicarbazide
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.382(7)
_cell_angle_beta                 93.974(7)
_cell_angle_gamma                110.004(8)
_cell_formula_units_Z            2
_cell_length_a                   7.4050(7)
_cell_length_b                   8.4239(8)
_cell_length_c                   12.2363(10)
_cell_measurement_reflns_used    7967
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.16
_cell_measurement_theta_min      2.57
_cell_volume                     715.14(12)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7967
_diffrn_reflns_theta_full        29.16
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED and X-SHAPE; Stoe & Cie (2005)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.2230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                2715
_reflns_number_total             3832
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5899.cif
_cod_data_source_block           I
_cod_database_code               2235362
_cod_database_fobs_code          2235362