Conductive Molecular Silicon
Rebekka S. Klausen; Jonathan R. Widawsky; Michael L. Steigerwald; Latha Venkataraman; Colin Nuckolls; Journal of the American Chemical Society 134 (2012) 4541–4544; doi:10.1021/ja211677q

data_4117655
_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_moiety         'C22 H38 S2 Si4'
_chemical_formula_sum            'C22 H38 S2 Si4'
_chemical_formula_weight         479.00
_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                 90.257(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5452(9)
_cell_length_b                   7.8373(6)
_cell_length_c                   14.285(1)
_cell_measurement_reflns_used    7596
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      70.80
_cell_measurement_theta_min      3.52
_cell_volume                     1404.49(18)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008b)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12705
_diffrn_reflns_theta_full        71.29
_diffrn_reflns_theta_max         71.29
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.392
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.18
_refine_diff_density_rms         0.05
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008b)'
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+0.1373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.101
_refine_ls_wR_factor_ref         0.108
_reflns_number_gt                2087
_reflns_number_total             2502
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja211677q_si_003.cif
_cod_data_source_block           111711ral_columbia_7_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4117655