(<i>E</i>)-1-[1-(4-Chlorophenyl)ethylidene]thiosemicarbazide
Mendoza-Meroño, Rafael; García-Granda, Santiago; Acta Crystallographica Section E 68 (2012) o2309–; doi:10.1107/S1600536812029133

data_2235896
_publ_section_title
;
 (<i>E</i>)-1-[1-(4-Chlorophenyl)ethylidene]thiosemicarbazide
;
_journal_coeditor_code           KP2427
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2309
_journal_paper_doi               10.1107/S1600536812029133
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C9 H10 Cl N3 S'
_chemical_formula_moiety         'C9 H10 Cl N3 S'
_chemical_formula_sum            'C9 H10 Cl N3 S'
_chemical_formula_weight         227.71
_chemical_name_systematic
;
(<i>E</i>)-1-[1-(4-Chlorophenyl)ethylidene]thiosemicarbazide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.448(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2760(2)
_cell_length_b                   13.9990(3)
_cell_length_c                   8.3970(2)
_cell_measurement_reflns_used    4083
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4275
_cell_measurement_theta_min      4.8040
_cell_volume                     1081.19(4)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
WinGX (Farrugia, 1999),
PLATON (Spek, 2009), PARST95 (Nardelli, 1995) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2008 (Burla <i>et al.</i>, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2673
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur (Ruby, 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     1.54180
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6043
_diffrn_reflns_theta_full        70.55
_diffrn_reflns_theta_max         70.55
_diffrn_reflns_theta_min         4.81
_exptl_absorpt_coefficient_mu    4.641
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.5245
_exptl_crystal_size_mid          0.0974
_exptl_crystal_size_min          0.0959
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+0.2508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                1807
_reflns_number_total             2024
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2427.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235896
_cod_database_fobs_code          2235896