2-[(<i>E</i>)-(Pyridin-2-ylmethylidene)amino]thiophene-3-carbonitrile
Bolduc, Andréanne; Knipping, Étienne; Skene, W. G.; Acta Crystallographica Section E 68 (2012) o3262–; doi:10.1107/S1600536812043188

data_2236968
_publ_section_title
;
 2-[(<i>E</i>)-(Pyridin-2-ylmethylidene)amino]thiophene-3-carbonitrile
;
_journal_coeditor_code           LX2267
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3262
_journal_paper_doi               10.1107/S1600536812043188
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C11 H7 N3 S'
_chemical_formula_moiety         'C11 H7 N3 S'
_chemical_formula_sum            'C11 H7 N3 S'
_chemical_formula_weight         213.26
_chemical_name_systematic
;
2-[(<i>E</i>)-(Pyridin-2-ylmethylidene)amino]thiophene-3-carbonitrile
;
_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
_cell_angle_beta                 94.9520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.84510(10)
_cell_length_b                   20.8901(4)
_cell_length_c                   12.2725(2)
_cell_measurement_reflns_used    8225
_cell_measurement_temperature    296
_cell_measurement_theta_max      72.24
_cell_measurement_theta_min      4.19
_cell_volume                     982.10(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2  (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  '<i>UdMX</i> (Marris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13010
_diffrn_reflns_theta_full        72.55
_diffrn_reflns_theta_max         72.55
_diffrn_reflns_theta_min         4.19
_exptl_absorpt_coefficient_mu    2.640
_exptl_absorpt_correction_T_max  0.7095
_exptl_absorpt_correction_T_min  0.6369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.242
_refine_ls_extinction_coef       0.0048(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0705P)^2^+0.1553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                1777
_reflns_number_total             1940
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2267.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236968
_cod_database_fobs_code          2236968