(<i>E</i>)-<i>N</i>'-[(5-Methylthiophen-2-yl)methylene]isonicotinohydrazide
Wang, Chang-Lu; Zhang, Zhen-Heng; Jing, Zuo-Liang; Acta Crystallographica Section E 63 (2007) o4825–o4825; doi:10.1107/S1600536807059363

data_2216226
_publ_section_title
;
 (<i>E</i>)-<i>N</i>'-[(5-Methylthiophen-2-yl)methylene]isonicotinohydrazide
;
_journal_coeditor_code           AT2489
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4825
_journal_page_last               o4825
_journal_paper_doi               10.1107/S1600536807059363
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H11 N3 O S'
_chemical_formula_moiety         'C12 H11 N3 O S'
_chemical_formula_sum            'C12 H11 N3 O S'
_chemical_formula_weight         245.30
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-[(5-Methylthiophen-2-yl)methylene]isonicotinohydrazide
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.309(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.172(7)
_cell_length_b                   5.884(2)
_cell_length_c                   10.273(4)
_cell_measurement_reflns_used    1387
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.62
_cell_measurement_theta_min      3.62
_cell_volume                     1149.5(7)
_computing_cell_refinement       'SAINT  (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5666
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_correction_T_min  0.9386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+0.0201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                1361
_reflns_number_total             2018
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2489.cif
_cod_data_source_block           I
_cod_original_cell_volume        1149.4(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216226
_cod_database_fobs_code          2216226