1,2-Dimethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]-1<i>H</i>-indole
Hökelek, Tuncer; Seferoğlu, Zeynel; Şahin, Ertan; Ertan, Nermin; Acta Crystallographica Section E 63 (2007) o2263–o2264; doi:10.1107/S1600536807015723

data_2213289
_publ_section_title
1,2-Dimethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]-1<i>H</i>-indole
_journal_coeditor_code           EZ2070
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2263
_journal_page_last               o2264
_journal_paper_doi               10.1107/S1600536807015723
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H13 N5 S2'
_chemical_formula_moiety         'C13 H13 N5 S2'
_chemical_formula_sum            'C13 H13 N5 S2'
_chemical_formula_weight         303.42
_chemical_name_systematic
;
3-(5-Methylsulfanyl-1,3,4-thiadiazol-2-yldiazenyl)-1,2-methyl-1H-indole
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.488(4)
_cell_angle_beta                 87.707(5)
_cell_angle_gamma                85.551(5)
_cell_formula_units_Z            4
_cell_length_a                   7.2739(2)
_cell_length_b                   13.4818(2)
_cell_length_c                   14.7373(4)
_cell_measurement_reflns_used    6496
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.3
_cell_volume                     1411.43(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method       \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  0.090
_diffrn_reflns_av_sigmaI/netI    0.067
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40820
_diffrn_reflns_theta_full        30.6
_diffrn_reflns_theta_max         30.6
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         8574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.132
_refine_ls_R_factor_gt           0.074
_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^)+(0.073P)^2^+0.2984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.168
_refine_ls_wR_factor_ref         0.198
_reflns_number_gt                4852
_reflns_number_total             8574
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2070.cif
_cod_data_source_block           I
_cod_database_code               2213289
_cod_database_fobs_code          2213289