#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:22:20 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178947 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/76/4117654.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4117654
loop_
_publ_author_name
'Rebekka S. Klausen'
'Jonathan R. Widawsky'
'Michael L. Steigerwald'
'Latha Venkataraman'
'Colin Nuckolls'
_publ_section_title
;
 Conductive Molecular Silicon
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4541
_journal_page_last               4544
_journal_paper_doi               10.1021/ja211677q
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C18 H26 S2 Si2'
_chemical_formula_weight         362.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.240(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5692(18)
_cell_length_b                   13.611(3)
_cell_length_c                   7.5604(14)
_cell_measurement_reflns_used    8013
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.14
_cell_measurement_theta_min      2.60
_cell_volume                     984.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15402
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.9623
_exptl_absorpt_correction_T_min  0.8298
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         3004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0342
_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/[σ²(Fo²)+(0.0575P)²+0.0223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                2352
_reflns_number_total             3004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja211677q_si_002.cif
_cod_data_source_block           rsk1s10
_cod_database_code               4117654
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Si Si 0.96343(3) 0.07916(2) 0.53757(4) 0.02343(11) Uani 1 1 d .
S S 0.37201(3) 0.13430(3) 0.10728(5) 0.03753(12) Uani 1 1 d .
C1 C 1.09755(14) 0.17163(11) 0.47483(18) 0.0337(3) Uani 1 1 d .
H1A H 1.0696 0.2369 0.5150 0.051 Uiso 1 1 calc R
H1B H 1.1049 0.1721 0.3459 0.051 Uiso 1 1 calc R
H1C H 1.1883 0.1543 0.5307 0.051 Uiso 1 1 calc R
C2 C 0.93510(15) 0.08680(10) 0.78111(17) 0.0326(3) Uani 1 1 d .
H2A H 0.8994 0.1521 0.8099 0.049 Uiso 1 1 calc R
H2B H 1.0239 0.0755 0.8468 0.049 Uiso 1 1 calc R
H2C H 0.8671 0.0368 0.8140 0.049 Uiso 1 1 calc R
C3 C 0.79384(12) 0.10499(9) 0.41304(16) 0.0233(2) Uani 1 1 d .
C4 C 0.66496(13) 0.10155(10) 0.49370(17) 0.0300(3) Uani 1 1 d .
H4A H 0.6634 0.0914 0.6179 0.036 Uiso 1 1 calc R
C5 C 0.53967(13) 0.11241(11) 0.39841(18) 0.0311(3) Uani 1 1 d .
H5A H 0.4541 0.1097 0.4580 0.037 Uiso 1 1 calc R
C6 C 0.53747(13) 0.12719(9) 0.21632(17) 0.0254(2) Uani 1 1 d .
C7 C 0.66408(14) 0.13410(10) 0.13302(17) 0.0297(3) Uani 1 1 d .
H7A H 0.6652 0.1467 0.0095 0.036 Uiso 1 1 calc R
C8 C 0.78897(13) 0.12260(10) 0.23071(17) 0.0297(3) Uani 1 1 d .
H8A H 0.8744 0.1269 0.1713 0.036 Uiso 1 1 calc R
C9 C 0.40966(16) 0.12931(11) -0.12262(19) 0.0384(3) Uani 1 1 d .
H9A H 0.3219 0.1264 -0.1937 0.058 Uiso 1 1 calc R
H9B H 0.4656 0.0707 -0.1454 0.058 Uiso 1 1 calc R
H9C H 0.4621 0.1881 -0.1547 0.058 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Si 0.02212(17) 0.02765(18) 0.02042(17) 0.00012(12) -0.00020(12) 0.00093(12)
S 0.02492(18) 0.0511(2) 0.0360(2) -0.00547(15) -0.00572(13) 0.00768(14)
C1 0.0293(7) 0.0359(7) 0.0358(7) 0.0029(6) -0.0021(5) -0.0041(5)
C2 0.0335(7) 0.0401(7) 0.0241(6) -0.0025(5) -0.0006(5) 0.0016(5)
C3 0.0233(6) 0.0236(5) 0.0230(6) -0.0002(4) 0.0008(4) 0.0017(4)
C4 0.0270(6) 0.0390(7) 0.0241(6) 0.0016(5) 0.0035(5) 0.0034(5)
C5 0.0237(6) 0.0415(7) 0.0286(6) 0.0000(6) 0.0045(5) 0.0044(5)
C6 0.0226(6) 0.0247(6) 0.0287(6) -0.0020(5) -0.0024(5) 0.0040(4)
C7 0.0280(6) 0.0378(7) 0.0231(6) 0.0033(5) 0.0002(5) 0.0012(5)
C8 0.0229(6) 0.0409(7) 0.0254(6) 0.0026(5) 0.0026(5) -0.0008(5)
C9 0.0404(8) 0.0411(8) 0.0328(7) 0.0022(6) -0.0095(6) -0.0030(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C1 Si C2 109.79(6) .
C1 Si C3 109.56(6) .
C2 Si C3 109.08(6) .
C1 Si Si 110.05(5) 3_756
C2 Si Si 110.20(5) 3_756
C3 Si Si 108.13(4) 3_756
C6 S C9 103.97(7) .
C4 C3 C8 116.10(11) .
C4 C3 Si 122.35(9) .
C8 C3 Si 121.43(9) .
C5 C4 C3 122.08(12) .
C4 C5 C6 120.71(12) .
C7 C6 C5 118.59(11) .
C7 C6 S 124.63(10) .
C5 C6 S 116.77(10) .
C8 C7 C6 119.89(12) .
C7 C8 C3 122.57(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si C1 1.8719(14) .
Si C2 1.8744(14) .
Si C3 1.8773(12) .
Si Si 2.3426(8) 3_756
S C6 1.7589(13) .
S C9 1.7901(16) .
C3 C4 1.3978(17) .
C3 C8 1.3982(17) .
C4 C5 1.3823(18) .
C5 C6 1.3906(18) .
C6 C7 1.3903(18) .
C7 C8 1.3890(18) .
