Bronze, silver and gold: functionalized group 11 organotin sulfide clusters
Jens P. Eussner; Stefanie Dehnen; Chem.Commun. 50 (2014) 11385–; doi:10.1039/C4cc05666C

data_7115670
_publ_section_title
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 Bronze, silver and gold: functionalized group 11 organotin sulfide
 clusters
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_journal_name_full               Chem.Commun.
_journal_page_first              11385
_journal_paper_doi               10.1039/C4cc05666C
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C6 H18 S Si2'
_chemical_formula_sum            'C6 H18 S Si2'
_chemical_formula_weight         178.44
_chemical_melting_point          226
_chemical_name_common            Hexamethyldisilathiane
_chemical_name_systematic        Bis(trimethylsilyl)sulfide
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 113.848(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.407(4)
_cell_length_b                   5.7619(7)
_cell_length_c                   11.610(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1126.2(4)
_computing_cell_refinement       'IPDS II (Stoe)'
_computing_data_collection       'IPDS II (Stoe)'
_computing_data_reduction        'IPDS II (Stoe)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  IPDSII
_diffrn_measurement_method       /w
_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  0.0972
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            976
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.8316
_exptl_absorpt_correction_T_min  0.6964
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XPREP in SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0942
_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^)+(0.1170P)^2^+0.8540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2278
_refine_ls_wR_factor_ref         0.2393
_reflns_number_gt                755
_reflns_number_total             976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05666c2.cif
_cod_data_source_block           (Me3Si)2S
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '226 K' was changed to '226' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
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_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7115670