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_4315538
_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_sum            'C10 H32 O18 S4 Sn5'
_chemical_formula_weight         1162.05
_chemical_name_systematic
; 
 ? 
;
_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                87.615(2)
_cell_angle_beta                 85.920(2)
_cell_angle_gamma                75.266(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3510(5)
_cell_length_b                   11.2540(6)
_cell_length_c                   13.8090(6)
_cell_measurement_reflns_used    13448
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.733
_cell_measurement_theta_min      2.910
_cell_volume                     1551.31(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski & Minor,1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  '95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1309
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14353
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         6.29
_exptl_absorpt_coefficient_mu    4.306
_exptl_absorpt_correction_T_max  0.5703
_exptl_absorpt_correction_T_min  0.5188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    2.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.440
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.269
_refine_ls_extinction_coef       0.0028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         14361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0756
_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^)+(0.0631P)^2^+35.2921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.2046
_reflns_number_gt                9993
_reflns_number_total             14361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100465u_si_001_1.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315538