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_7010760
_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 Br4 Si2'
_chemical_formula_weight         490.04
_chemical_name_common            '1,2-di-butyltetrabromodisilane '
_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
_cell_angle_alpha                96.49(3)
_cell_angle_beta                 108.36(3)
_cell_angle_gamma                114.02(3)
_cell_formula_units_Z            1
_cell_length_a                   7.0720(10)
_cell_length_b                   7.637(2)
_cell_length_c                   8.827(2)
_cell_measurement_temperature    293(2)
_cell_volume                     397.0(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2709
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    10.259
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_F_000             234
_refine_diff_density_max         2.540
_refine_diff_density_min         -2.597
_refine_diff_density_rms         0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.303
_refine_ls_goodness_of_fit_obs   1.300
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         2301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.307
_refine_ls_restrained_S_obs      1.300
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_obs          0.0704
_refine_ls_shift/esd_max         -3.387
_refine_ls_shift/esd_mean        0.065
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1902
_refine_ls_wR_factor_obs         0.1696
_reflns_number_observed          1853
_reflns_number_total             2303
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b103315h.txt
_cod_data_source_block           1,2-di-butyltetrabromodisilane
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        396.96(15)
_cod_database_code               7010760