Di-μ~2~-methanolato-bis(μ-4-methyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazolido-κ^2^<i>N</i>^1^:<i>N</i>^2^)di-μ~3~-oxido-tetrakis[dimethyltin(IV)]
Najafi, Ezzatollah; Amini, Mostafa M.; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m242–; doi:10.1107/S1600536811001905

data_2229292
_publ_section_title
;
 Di-\m~2~-methanolato-bis(\m-4-methyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazolido-\k^2^<i>N</i>^1^:<i>N</i>^2^)di-\m~3~-oxido-tetrakis[dimethyltin(IV)]
;
_journal_coeditor_code           XU5141
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m242
_journal_paper_doi               10.1107/S1600536811001905
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sn4 (C H3)8 (C3 H4 N3 S)2 (C H3 O)2 O2]'
_chemical_formula_moiety         'C16 H38 N6 O4 S2 Sn4'
_chemical_formula_sum            'C16 H38 N6 O4 S2 Sn4'
_chemical_formula_weight         917.40
_chemical_name_systematic
;
Di-\m~2~-methanolato-bis(\m-4-methyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-
1,2,4-triazolido-\k^2^<i>N</i>^1^:<i>N</i>^2^)di-\m~3~-oxido-
tetrakis[dimethyltin(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           SHELXL-97
_cell_angle_alpha                71.681(7)
_cell_angle_beta                 76.780(6)
_cell_angle_gamma                77.118(7)
_cell_formula_units_Z            1
_cell_length_a                   7.3693(6)
_cell_length_b                   9.3457(8)
_cell_length_c                   11.9930(9)
_cell_measurement_reflns_used    3945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.3
_cell_volume                     753.07(11)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent Technologies, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent Technologies, 2010)'
_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_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5805
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.447
_exptl_absorpt_correction_T_max  0.5456
_exptl_absorpt_correction_T_min  0.4245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.767
_refine_ls_extinction_coef       0.0086(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         3328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0144P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0465
_reflns_number_gt                2919
_reflns_number_total             3328
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5141.cif
_cod_data_source_block           I
_cod_database_code               2229292
_cod_database_fobs_code          2229292