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[dibutyltin(IV)]
Najafi, Ezzatollah; Amini, Mostafa M.; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m243–; doi:10.1107/S1600536811001917

data_2229293
_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[dibutyltin(IV)]
;
_journal_coeditor_code           XU5142
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m243
_journal_paper_doi               10.1107/S1600536811001917
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sn4 (C4 H9)8 (C3 H4 N3 S)2 (C H3 O)2 O2]'
_chemical_formula_moiety         'C40 H86 N6 O4 S2 Sn4'
_chemical_formula_sum            'C40 H86 N6 O4 S2 Sn4'
_chemical_formula_weight         1254.03
_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[dibutyltin(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                81.437(3)
_cell_angle_beta                 83.636(2)
_cell_angle_gamma                88.474(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3387(3)
_cell_length_b                   12.9885(4)
_cell_length_c                   16.7968(5)
_cell_measurement_reflns_used    9821
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      2.3
_cell_volume                     2645.32(13)
_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 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21047
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.986
_exptl_absorpt_correction_T_max  0.8261
_exptl_absorpt_correction_T_min  0.5872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent Technologies, 2010)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.991
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         11731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0238P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                9170
_reflns_number_total             11731
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5142.cif
_cod_data_source_block           I
_cod_original_cell_volume        2645.33(13)
_cod_database_code               2229293
_cod_database_fobs_code          2229293