4-Phenyl-1,2,4-tri-aza-spiro-[4.6]undec-1-ene-3-thione.
Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Hassan, Alaa A.; Albayati, Mustafa R.; Acta crystallographica. Section E, Structure reports online 70 (2014) o640–; doi:10.1107/S1600536814009817

data_2311235
_publ_section_title
;
 4-Phenyl-1,2,4-tri-aza-spiro-[4.6]undec-1-ene-3-thione.
;
_journal_coeditor_code           HG5394
_journal_issue                   'Pt 6'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o640
_journal_paper_doi               10.1107/S1600536814009817
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C14 H17 N3 S'
_chemical_formula_moiety         'C14 H17 N3 S'
_chemical_formula_sum            'C14 H17 N3 S'
_chemical_formula_weight         259.36
_chemical_name_systematic
;
4-Phenyl-1,2,4-triazaspiro[4.6]undec-1-ene-3-thione
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                88.2940(8)
_cell_angle_beta                 79.0690(7)
_cell_angle_gamma                61.6640(6)
_cell_formula_units_Z            2
_cell_length_a                   9.0578(5)
_cell_length_b                   9.1324(5)
_cell_length_c                   9.4637(5)
_cell_measurement_reflns_used    9063
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.10
_cell_measurement_theta_min      2.20
_cell_volume                     674.89(6)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2013)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2013)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2013)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL2014</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXT</i> (Bruker, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12510
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2013)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.2315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                3125
_reflns_number_total             3508
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5394sup1.cif
_cod_data_source_block           I
_cod_database_code               2311235