Tris(2-chlorobenzyl)(1<i>H</i>-1,2,4-triazole-5-thiolato-κ<i>S</i>)tin(IV)‒tris(2-chlorobenzyl)(4<i>H</i>-1,2,4-triazole-3-thiolato-κ<i>S</i>)tin(IV) (1/1)
Keng, Thy Chun; Lo, Kong Mun; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m1064–; doi:10.1107/S160053681003076X

data_2228097
_publ_section_title
;
 Tris(2-chlorobenzyl)(1<i>H</i>-1,2,4-triazole-5-thiolato-\k<i>S</i>)tin(IV)--tris(2-chlorobenzyl)(4<i>H</i>-1,2,4-triazole-3-thiolato-\k<i>S</i>)tin(IV)
 (1/1)
;
_journal_coeditor_code           XU5006
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1064
_journal_paper_doi               10.1107/S160053681003076X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sn (C7 H6 Cl)3 (C2 H2 N3 S)]'
_chemical_formula_moiety         'C23 H20 Cl3 N3 S Sn'
_chemical_formula_sum            'C23 H20 Cl3 N3 S Sn'
_chemical_formula_weight         595.52
_chemical_name_systematic
;
Tris(2-chlorobenzyl)(1<i>H</i>-1,2,4-triazole-5-thiolato-\k<i>S</i>)tin(IV)--
tris(2-chlorobenzyl)(4<i>H</i>-1,2,4-triazole-3-thiolato-\k<i>S</i>)tin(IV)
(1/1)
;
_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                83.06(2)
_cell_angle_beta                 79.200(18)
_cell_angle_gamma                68.559(18)
_cell_formula_units_Z            4
_cell_length_a                   9.696(6)
_cell_length_b                   11.385(5)
_cell_length_c                   23.670(11)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.2
_cell_volume                     2385(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22480
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_T_max  0.8050
_exptl_absorpt_correction_T_min  0.6198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polycrystals
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.814
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         10780
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+3.8486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                9232
_reflns_number_total             10780
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5006.cif
_cod_data_source_block           I
_cod_database_code               2228097
_cod_database_fobs_code          2228097