Monoclinic modification of 1,1,3,3,5,5-hexamethyl-<i>cyclo</i>-1,3,5-tristannathiane
Nanhai Singh; Abhinav Kumar; Kieran C. Molloy; G. Kociok-Köhn; Acta Crystallographica Section E 64 (2008) m115–m115; doi:10.1107/S1600536807063829

data_2217279
_publ_section_title
;
 Monoclinic modification of
 1,1,3,3,5,5-hexamethyl-<i>cyclo</i>-1,3,5-tristannathiane
;
_journal_coeditor_code           SG2203
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m115
_journal_page_last               m115
_journal_paper_doi               10.1107/S1600536807063829
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Sn3 (C H3)6 S3]'
_chemical_formula_moiety         'C6 H18 S3 Sn3'
_chemical_formula_sum            'C6 H18 S3 Sn3'
_chemical_formula_weight         542.45
_chemical_melting_point          148
_chemical_name_common
;
Tris(dimethyltinsulfide)
;
_chemical_name_systematic
;
1,1,3,3,5,5-hexamethyl-cyclo-1,3,5-tristannathiane
;
_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                 108.7060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.8260(10)
_cell_length_b                   12.8140(10)
_cell_length_c                   17.7440(10)
_cell_measurement_reflns_used    24000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     3192.9(4)
_computing_cell_refinement
'HKL and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1997-2000)'
_computing_data_reduction
'DENZO and SCALEPACK  (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '363 1.6 degree images with \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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            78537
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.013
_exptl_absorpt_correction_T_max  0.361
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.926
_refine_diff_density_min         -1.688
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         9326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+3.7599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                8221
_reflns_number_total             9326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sg2203.cif
_cod_data_source_block           I
_cod_original_cell_volume        3192.94(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217279
_cod_database_fobs_code          2217279