Triple linking of the decaboranyl cluster. Structure of [(SMe2)2B10H10(B10H13)2] as determined by synchrotron X-ray diffraction analysis
Bould, Jonathan; Dörfler, Udo; Thornton-Pett, Mark; Kennedy, John D.; Clegg, William; Teat, Simon J.; Chemical Communications  (2001) 1788–; doi:10.1039/b105551h

data_7114706
_publ_section_title
;
 Triple linking of the decaboranyl cluster. Structure of
 [(SMe2)2B10H10(B10H13)2] as determined by synchrotron X-ray diffraction
 analysis
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              1788
_journal_paper_doi               10.1039/b105551h
_journal_year                    2001
_chemical_formula_sum            'C4 H48 B30 S2'
_chemical_formula_weight         484.84
_chemical_name_systematic
;
6,9-bis(dimethylsulphide)-1,5-bis(6'-nido-decaboranyl)-arachno-decaborane
;
_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                90.469(3)
_cell_angle_beta                 105.008(3)
_cell_angle_gamma                104.249(3)
_cell_formula_units_Z            4
_cell_length_a                   13.693(2)
_cell_length_b                   13.823(2)
_cell_length_c                   17.961(3)
_cell_measurement_temperature    150(2)
_cell_volume                     3173.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Siemens SMART area-detector diffractometer'
_diffrn_measurement_method       'area detector \w-exposures'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.68950
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26899
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.9966
_exptl_absorpt_correction_T_min  0.9703
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         13451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.212
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0710P)^2^+8.8375P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2037
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                10613
_reflns_number_total             13451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105551h.txt
_cod_data_source_block           leeds13
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114706