Molecular structure of ButCl2SiSiCl2But in the gas phase by electron diffraction and ab initio calculations. Molecular structures of the compounds ButX2SiSiX2But (X = Cl, Br or I) by vibrational spectroscopy, X-ray crystallography and ab initio calculations†
Hinchley, Sarah L.; Smart, Bruce A.; Morrison, Carole; Robertson, Heather E.; Rankin, David W. H.; Coxall, Robert A.; Parsons, Simon; Zink, Robert; Siegl, Harald; Hassler, Karl; Mawhorter, Richard; Journal of the Chemical Society, Dalton Transactions  (2001) 2916–; doi:10.1039/b103315h

data_7010761
_publ_section_title
;
 Molecular structure of ButCl2SiSiCl2But in the gas phase by electron
 diffraction and ab initio calculations. Molecular structures of the
 compounds ButX2SiSiX2But (X = Cl, Br or I) by vibrational
 spectroscopy, X-ray crystallography and ab initio calculations&#x2020;
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2916
_journal_paper_doi               10.1039/b103315h
_journal_year                    2001
_chemical_formula_sum            'C8 H18 I4 Si2'
_chemical_formula_weight         678.00
_chemical_name_common            1,2-di-butyltetraiododisilane
_space_group_IT_number           2
_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                100.11(3)
_cell_angle_beta                 106.83(3)
_cell_angle_gamma                114.77(3)
_cell_formula_units_Z            1
_cell_length_a                   7.639(2)
_cell_length_b                   8.033(2)
_cell_length_c                   8.854(2)
_cell_measurement_temperature    293(2)
_cell_volume                     443.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4467
_diffrn_reflns_theta_full        34.97
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    7.130
_exptl_crystal_density_diffrn    2.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             306
_refine_diff_density_max         4.772
_refine_diff_density_min         -6.575
_refine_diff_density_rms         0.600
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         3869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0618
_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^)+(0.1092P)^2^+2.0400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                3522
_reflns_number_total             3869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103315h.txt
_cod_data_source_block           1,2-di-butyltetraiododisilane
_cod_original_cell_volume        443.80(19)
_cod_database_code               7010761