Single-molecule junctions of multinuclear organometallic wires: long-range carrier transport brought about by metal‒metal interaction
Tanaka, Yuya; Kato, Yuya; Sugimoto, Kaho; Kawano, Reo; Tada, Tomofumi; Fujii, Shintaro; Kiguchi, Manabu; Akita, Munetaka; Chemical Science 12 (2021) 4338–4344; doi:10.1039/D0SC06613C

data_1560302
_publ_section_title
;
 Single-molecule junctions of multinuclear organometallic wires:
 long-range carrier transport brought about by metal--metal interaction
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              4338
_journal_page_last               4344
_journal_paper_doi               10.1039/D0SC06613C
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C198 H178 P12 Ru3 S2 Si2'
_chemical_formula_sum            'C198 H178 P12 Ru3 S2 Si2'
_chemical_formula_weight         3352.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-10-21 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                108.974(2)
_cell_angle_beta                 100.290(2)
_cell_angle_gamma                100.600(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3659(3)
_cell_length_b                   17.9279(5)
_cell_length_c                   20.5933(5)
_cell_measurement_reflns_used    14929
_cell_measurement_temperature    93
_cell_measurement_theta_max      73.79
_cell_measurement_theta_min      2.68
_cell_volume                     4101.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_molecular_graphics    'CrystalStructure 5.0rc6'
_computing_publication_material  'CrystalStructure 5.0rc6 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku XtaLAB PRO'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56464
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.771
_diffrn_reflns_theta_min         2.347
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.117
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1738.00
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.041
_refine_diff_density_max         1.91
_refine_diff_density_min         -1.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         16862
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1022P)^2^+33.9019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2561
_refine_ls_wR_factor_ref         0.2693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11866
_reflns_number_total             16862
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d0sc06613c2.cif
_cod_data_source_block           SX17080R
_cod_depositor_comments
'Adding full bibliography for 1560301--1560303.cif.'
_cod_database_code               1560302
_shelx_res_checksum              65994
_shelx_hkl_checksum              66938