Conformations of cyclopentasilane stereoisomers control molecular junction conductance
Li, Haixing; Garner, Marc H.; Shangguan, Zhichun; Zheng, Qianwen; Su, Timothy A.; Neupane, Madhav; Li, Panpan; Velian, Alexandra; Steigerwald, Michael L.; Xiao, Shengxiong; Nuckolls, Colin; Solomon, Gemma C.; Venkataraman, Latha; Chem. Sci. 7 (2016) 5657–; doi:10.1039/C6SC01360K

data_1543372
_publ_section_title
;
 Conformations of cyclopentasilane stereoisomers control molecular
 junction conductance
;
_journal_issue                   9
_journal_name_full               'Chem. Sci.'
_journal_page_first              5657
_journal_paper_doi               10.1039/C6SC01360K
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C5 H20 S2 Si5'
_chemical_formula_weight         284.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-24 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                74.597(2)
_cell_angle_beta                 82.414(2)
_cell_angle_gamma                81.243(2)
_cell_formula_units_Z            7
_cell_length_a                   9.1567(3)
_cell_length_b                   10.4987(3)
_cell_length_c                   16.4783(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1502.43(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.861
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1535
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46706
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         88.160
_diffrn_reflns_theta_min         4.401
_exptl_absorpt_coefficient_mu    11.766
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.203
_exptl_crystal_F_000             1064
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_refine_diff_density_max         1.551
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.729
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         5903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.729
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2270
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5196
_reflns_number_total             5903
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc01360k2.cif
_cod_data_source_block           exp_800
_cod_depositor_comments          'Adding full bibliography for 1543372.cif.'
_cod_original_cell_volume        1502.42(7)
_cod_database_code               1543372
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              99728
_shelx_hkl_checksum              48598
_solvent_exptl_crystal_recrystallization_method 'diethyl ether'