(4-Amino-3-phenyl-5-thioxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl)triphenyltin(IV)
Qingfeng Wang; Rufen Zhang; Lingyun Du; Acta Crystallographica Section E 63 (2007) m2959–m2959; doi:10.1107/S1600536807055560

data_2216387
_publ_section_title
(4-Amino-3-phenyl-5-thioxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl)triphenyltin(IV)
_journal_coeditor_code           CV2338
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2959
_journal_page_last               m2959
_journal_paper_doi               10.1107/S1600536807055560
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Sn (C6 H5)3 (C8 H7 N4 S)]'
_chemical_formula_moiety         'C26 H22 N4 S Sn'
_chemical_formula_sum            'C26 H22 N4 S Sn'
_chemical_formula_weight         541.23
_chemical_name_systematic
;
Triphenyl(4-amino-5-phenyl-4H-1,2,4-triazole-3-thiol-\kN^2^)tin(IV)
;
_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           SHELXL97
_cell_angle_alpha                84.423(10)
_cell_angle_beta                 86.911(10)
_cell_angle_gamma                63.110(8)
_cell_formula_units_Z            2
_cell_length_a                   8.964(8)
_cell_length_b                   9.656(8)
_cell_length_c                   15.481(13)
_cell_measurement_reflns_used    2210
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.812
_cell_measurement_theta_min      2.373
_cell_volume                     1189.4(18)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Siemens 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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.1008
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5879
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  0.6006
_exptl_absorpt_correction_T_min  0.5372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.48
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.916
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4066
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0477P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                2892
_reflns_number_total             4066
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2338.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2216387
_cod_database_fobs_code          2216387