<i>N</i>-Benzoyl-<i>N</i>'-(3-pyridyl)thiourea
Wen-Kui Dong; Xiao-Qing Yang; Jian-Hua Feng; Acta Crystallographica Section E 62 (2006) o3459–o3460; doi:10.1107/S1600536806027516

data_2210023
_publ_section_title
;
 <i>N</i>-Benzoyl-<i>N</i>'-(3-pyridyl)thiourea
;
_journal_coeditor_code           XU2058
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3459
_journal_page_last               o3460
_journal_paper_doi               10.1107/S1600536806027516
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C13 H11 N3 O S'
_chemical_formula_moiety         'C13 H11 N3 O S'
_chemical_formula_sum            'C13 H11 N3 O S'
_chemical_formula_weight         257.31
_chemical_melting_point          .431E-305
_chemical_name_systematic
;
N-Benzoyl-N'-(3-pyridyl)thiourea
;
_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
_cell_angle_alpha                111.785(3)
_cell_angle_beta                 92.152(4)
_cell_angle_gamma                111.499(4)
_cell_formula_units_Z            2
_cell_length_a                   7.828(2)
_cell_length_b                   8.688(2)
_cell_length_c                   10.892(3)
_cell_measurement_reflns_used    1073
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.7
_cell_volume                     627.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  'Bruker SMART  CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.013
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3239
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.7
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.043
_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^)+(0.0512P)^2^+0.1913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.101
_refine_ls_wR_factor_ref         0.106
_reflns_number_gt                1879
_reflns_number_total             2263
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2058.cif
_cod_data_source_block           I
_cod_database_code               2210023
_cod_database_fobs_code          2210023