3-Benzylsulfanyl-5-(4-phenyl-1<i>H</i>-1,2,3-triazol-1-ylmethyl)-4<i>H</i>-1,2,4-triazol-4-amine
Chu, Qing-Zhu; Zhou, Huan-Ran; Zhang, Xiao-Ru; Acta Crystallographica Section E 64 (2008) o1611–; doi:10.1107/S1600536808023180

data_2218872
_publ_section_title
3-Benzylsulfanyl-5-(4-phenyl-1<i>H</i>-1,2,3-triazol-1-ylmethyl)-4<i>H</i>-1,2,4-triazol-4-amine
_journal_coeditor_code           AT2597
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1611
_journal_paper_doi               10.1107/S1600536808023180
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H17 N7 S'
_chemical_formula_moiety         'C18 H17 N7 S'
_chemical_formula_sum            'C18 H17 N7 S'
_chemical_formula_weight         363.45
_chemical_name_systematic
;
3-Benzylsulfanyl-5-(4-phenyl-1<i>H</i>-1,2,3-triazol-1-ylmethyl)-4<i>H</i>-
1,2,4-triazol-4-amine
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0487(15)
_cell_length_b                   5.4689(10)
_cell_length_c                   38.721(7)
_cell_measurement_reflns_used    1817
_cell_measurement_temperature    186.5(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      3.16
_cell_volume                     1704.4(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995) and PLATON
(Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD area-detector'
_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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            7815
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_correction_T_min  0.9307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.392
_refine_ls_abs_structure_details 'Flack (1983), with 2854 Freidel pairs'
_refine_ls_abs_structure_Flack   0.05(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2854
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0579P)^2^+3.955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                2592
_reflns_number_total             2854
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2597.cif
_cod_data_source_block           I
_cod_database_code               2218872
_cod_database_fobs_code          2218872