Cleavage of Sn-C and S-CalkylBonds on an Organotin Scaffold: Synthesis and Characterization of a Novel Organotin-Sulfite Cluster Bearing Methyltin- and Dimethyltin Fragments
Ravi Shankar; Archana Jain; Gabriele Kociok-Köhn; Mary F. Mahon; Kieran C. Molloy; Inorganic Chemistry 49 (2010) 4708–4715; doi:10.1021/ic100465u

data_4315540
_publ_section_title
;
 Cleavage of Sn-C and S-CalkylBonds on an Organotin Scaffold: Synthesis
 and Characterization of a Novel Organotin-Sulfite Cluster Bearing
 Methyltin- and Dimethyltin Fragments
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4708
_journal_page_last               4715
_journal_paper_doi               10.1021/ic100465u
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C19 H49 O12 S3 Sn4'
_chemical_formula_sum            'C19 H49 O12 S3 Sn4'
_chemical_formula_weight         1040.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.031(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.521(2)
_cell_length_b                   15.424(3)
_cell_length_c                   19.226(3)
_cell_measurement_reflns_used    4561
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.27
_cell_volume                     3685.1(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f and \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  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34775
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.895
_exptl_absorpt_correction_T_max  0.7226
_exptl_absorpt_correction_T_min  0.3091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.701
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6490
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0813
_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^)+(0.0688P)^2^+13.8866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                5292
_reflns_number_total             6490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100465u_si_001_3.cif
_cod_data_source_block           compound3
_cod_database_code               4315540