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_1560303
_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         'C126 H116 P8 Ru2 S Si2'
_chemical_formula_sum            'C126 H116 P8 Ru2 S Si2'
_chemical_formula_weight         2168.33
_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_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-01-11
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_audit_update_record
;
2020-10-21 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                83.510(2)
_cell_angle_beta                 89.395(2)
_cell_angle_gamma                86.371(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1070(12)
_cell_length_b                   15.3835(18)
_cell_length_c                   37.020(4)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.35
_cell_volume                     5707.5(11)
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.9800
_diffrn_measured_fraction_theta_max 0.9800
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            27399
_diffrn_reflns_theta_full        25.0270
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0750 before and 0.0349 after correction.
The Ratio of minimum to maximum transmission is 0.7298.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2617
_exptl_crystal_description       block
_exptl_crystal_F_000             2248.0
_exptl_crystal_size_max          0.874
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.056
_refine_diff_density_max         1.6120
_refine_diff_density_min         -1.7128
_refine_diff_density_rms         0.1453
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             14.6886
_refine_ls_goodness_of_fit_ref   1.0333
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    304
_refine_ls_number_parameters     1463
_refine_ls_number_reflns         20140
_refine_ls_number_restraints     1284
_refine_ls_restrained_S_all      0.9988
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+15.1490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1684
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              44
_reflns_limit_l_min              0
_reflns_number_gt                14623
_reflns_number_total             20140
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0sc06613c2.cif
_cod_data_source_block           Ru2ThTMS_DCM_MeOH_0m_a
_cod_depositor_comments
'Adding full bibliography for 1560301--1560303.cif.'
_cod_database_code               1560303
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C19a, C20a, C21a, C22a, C23a, C24a
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13, C18, C17, C16, C15, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C59, C60, C61, C62, C63, C64, C59a, C60a, C61a, C62a, C63a, C64a
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C79, C84, C83, C82, C81, C80, C79a, C84a, C83a, C82a, C81a, C80a
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C53, C58, C57, C56, C55, C54, C53a, C58a, C57a, C56a, C55a, C54a
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C65, C66, C67, C68, C69, C70, C65a, C66a, C67a, C68a, C69a, C70a
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C45, C46, C47, C50, C49, C48, C45a, C46a, C47a, C48a, C49a, C50a
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C19, C20, C21, C22, C23, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13a, C14a, C15a, C16a, C17a, C18a
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C25, C25a
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C12, C11, C9, C8, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C19a \\sim C20a \\sim C21a \\sim C22a \\sim C23a \\sim C24a: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C13 \\sim C18 \\sim C17 \\sim C16 \\sim C15 \\sim C14: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C59a \\sim C60a
\\sim C61a \\sim C62a \\sim C63a \\sim C64a: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C79 \\sim C84 \\sim C83 \\sim C82 \\sim C81 \\sim C80 \\sim C79a \\sim C84a
\\sim C83a \\sim C82a \\sim C81a \\sim C80a: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C53 \\sim C58 \\sim C57 \\sim C56 \\sim C55 \\sim C54 \\sim C53a \\sim C58a
\\sim C57a \\sim C56a \\sim C55a \\sim C54a: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C65a \\sim C66a
\\sim C67a \\sim C68a \\sim C69a \\sim C70a: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C45 \\sim C46 \\sim C47 \\sim C50 \\sim C49 \\sim C48 \\sim C45a \\sim C46a
\\sim C47a \\sim C48a \\sim C49a \\sim C50a: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C13a \\sim C14a \\sim C15a \\sim C16a \\sim C17a \\sim C18a: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C25 \\sim C25a: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C7 \\sim C12 \\sim C11 \\sim C9 \\sim C8 \\sim C10: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(C19a) \\sim Ueq, Uanis(C20a) \\sim Ueq, Uanis(C21a) \\sim Ueq,
Uanis(C22a) \\sim Ueq, Uanis(C23a) \\sim Ueq, Uanis(C24a) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C59a) \\sim Ueq,
Uanis(C60a) \\sim Ueq, Uanis(C61a) \\sim Ueq, Uanis(C62a) \\sim Ueq,
Uanis(C63a) \\sim Ueq, Uanis(C64a) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C79) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C80)
\\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C79a) \\sim Ueq,
Uanis(C84a) \\sim Ueq, Uanis(C83a) \\sim Ueq, Uanis(C82a) \\sim Ueq,
Uanis(C81a) \\sim Ueq, Uanis(C80a) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C53) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53a) \\sim Ueq,
Uanis(C58a) \\sim Ueq, Uanis(C57a) \\sim Ueq, Uanis(C56a) \\sim Ueq,
Uanis(C55a) \\sim Ueq, Uanis(C54a) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C68)
\\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C65a) \\sim Ueq,
Uanis(C66a) \\sim Ueq, Uanis(C67a) \\sim Ueq, Uanis(C68a) \\sim Ueq,
Uanis(C69a) \\sim Ueq, Uanis(C70a) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C78) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C104)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C45a) \\sim Ueq,
Uanis(C46a) \\sim Ueq, Uanis(C47a) \\sim Ueq, Uanis(C48a) \\sim Ueq,
Uanis(C49a) \\sim Ueq, Uanis(C50a) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C19) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C13a) \\sim Ueq, Uanis(C14a) \\sim Ueq, Uanis(C15a) \\sim Ueq,
Uanis(C16a) \\sim Ueq, Uanis(C17a) \\sim Ueq, Uanis(C18a) \\sim Ueq: with sigma
of 0.03 and sigma for terminal atoms of 0.06
Uanis(C7) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.003 and
sigma for terminal atoms of 0.006
Uanis(C51) = Uanis(C52) = Uanis(C25a) = Uanis(C25) = Uanis(C26) = Uanis(C26a)
4. Others
 Sof(C45a)=Sof(C46a)=Sof(H46a)=Sof(C47a)=Sof(H47a)=Sof(C48a)=Sof(H48a)=
 Sof(C49a)=Sof(H49a)=Sof(C50a)=Sof(H50a)=1-FVAR(1)
 Sof(C45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=Sof(C50)=Sof(H50)=Sof(C49)=
 Sof(H49)=Sof(C48)=Sof(H48)=FVAR(1)
 Sof(C65a)=Sof(C66a)=Sof(H66a)=Sof(C67a)=Sof(H67a)=Sof(C68a)=Sof(H68a)=
 Sof(C69a)=Sof(H69a)=Sof(C70a)=Sof(H70a)=Sof(C53a)=Sof(C58a)=Sof(H58a)=
 Sof(C57a)=Sof(H57a)=Sof(C56a)=Sof(H56a)=Sof(C55a)=Sof(H55a)=Sof(C54a)=
 Sof(H54a)=Sof(C59a)=Sof(C60a)=Sof(H60a)=Sof(C61a)=Sof(H61a)=Sof(C62a)=
 Sof(H62a)=Sof(C63a)=Sof(H63a)=Sof(C64a)=Sof(H64a)=Sof(C79a)=Sof(C84a)=
 Sof(H84a)=Sof(C83a)=Sof(H83a)=Sof(C82a)=Sof(H82a)=Sof(C81a)=Sof(H81a)=
 Sof(C80a)=Sof(H80a)=1-FVAR(2)
 Sof(C79)=Sof(C84)=Sof(H84)=Sof(C83)=Sof(H83)=Sof(C82)=Sof(H82)=Sof(C81)=
 Sof(H81)=Sof(C80)=Sof(H80)=Sof(C59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=
 Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=Sof(C65)=Sof(C66)=
 Sof(H66)=Sof(C67)=Sof(H67)=Sof(C68)=Sof(H68)=Sof(C69)=Sof(H69)=Sof(C70)=
 Sof(H70)=Sof(C53)=Sof(C58)=Sof(H58)=Sof(C57)=Sof(H57)=Sof(C56)=Sof(H56)=
 Sof(C55)=Sof(H55)=Sof(C54)=Sof(H54)=FVAR(2)
 Fixed Sof: C25(0.5) H25a(0.5) H25b(0.5) C19(0.5) C20(0.5) H20(0.5) C21(0.5)
 H21(0.5) C22(0.5) H22(0.5) C23(0.5) H23(0.5) C24(0.5) H24(0.5) C26(0.5)
 H26a(0.5) H26b(0.5) C13(0.5) C18(0.5) H18(0.5) C17(0.5) H17(0.5) C16(0.5)
 H16(0.5) C15(0.5) H15(0.5) C14(0.5) H14(0.5) C26a(0.5) H26c(0.5) H26d(0.5)
 C13a(0.5) C14a(0.5) H14a(0.5) C15a(0.5) H15a(0.5) C16a(0.5) H16a(0.5)
 C17a(0.5) H17a(0.5) C18a(0.5) H18a(0.5) C19a(0.5) C20a(0.5) H20a(0.5)
 C21a(0.5) H21a(0.5) C22a(0.5) H22a(0.5) C23a(0.5) H23a(0.5) C24a(0.5)
 H24a(0.5) C25a(0.5) H25c(0.5) H25d(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C51(H51a,H51b), C52(H52a,H52b), C103(H10a,H10b), C78(H78a,H78b), C77(H77a,
 H77b), C25(H25a,H25b), C104(H10c,H10d), C26(H26a,H26b), C26a(H26c,H26d),
 C25a(H25c,H25d)
5.b Me refined with riding coordinates:
 C123(H12a,H12b,H12c), C126(H12d,H12e,H12f), C121(H12g,H12h,H12i), C125(H12j,
 H12k,H12l), C122(H12m,H12n,H12o), C124(H12p,H12q,H12r)
5.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C38(H38), C28(H28), C99(H99), C44(H44), C12(H12), C72(H72),
 C88(H88), C76(H76), C29(H29), C84(H84), C83(H83), C82(H82), C81(H81), C80(H80),
  C34(H34), C73(H73), C11(H11), C60(H60), C61(H61), C62(H62), C63(H63),
 C64(H64), C2(H2), C9(H9), C100(H100), C112(H112), C43(H43), C87(H87),
 C101(H101), C86(H86), C92(H92), C74(H74), C102(H102), C96(H96), C98(H98),
 C3(H3), C36(H36), C90(H90), C40(H40), C93(H93), C5(H5), C35(H35), C4(H4),
 C6(H6), C89(H89), C8(H8), C30(H30), C113(H113), C10(H10), C46(H46), C47(H47),
 C42(H42), C31(H31), C37(H37), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70),
  C94(H94), C50(H50), C75(H75), C41(H41), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C58(H58), C57(H57), C56(H56), C55(H55), C54(H54), C95(H95),
  C18(H18), C17(H17), C16(H16), C15(H15), C14(H14), C49(H49), C48(H48),
 C14a(H14a), C15a(H15a), C16a(H16a), C17a(H17a), C18a(H18a), C20a(H20a),
 C21a(H21a), C22a(H22a), C23a(H23a), C24a(H24a), C46a(H46a), C47a(H47a),
 C48a(H48a), C49a(H49a), C50a(H50a), C66a(H66a), C67a(H67a), C68a(H68a),
 C69a(H69a), C70a(H70a), C58a(H58a), C57a(H57a), C56a(H56a), C55a(H55a),
 C54a(H54a), C60a(H60a), C61a(H61a), C62a(H62a), C63a(H63a), C64a(H64a),
 C84a(H84a), C83a(H83a), C82a(H82a), C81a(H81a), C80a(H80a)
5.d Fitted hexagon refined as free rotating group:
 C79(C84,C83,C82,C81,C80), C59(C60,C61,C62,C63,C64), C65(C66,C67,C68,C69,C70),
 C19(C20,C21,C22,C23,C24), C53(C58,C57,C56,C55,C54), C13(C18,C17,C16,C15,C14),
 C13a(C14a,C15a,C16a,C17a,C18a), C19a(C20a,C21a,C22a,C23a,C24a), C45a(C46a,C47a,
 C48a,C49a,C50a), C65a(C66a,C67a,C68a,C69a,C70a), C53a(C58a,C57a,C56a,C55a,
 C54a), C59a(C60a,C61a,C62a,C63a,C64a), C79a(C84a,C83a,C82a,C81a,C80a)
;
_olex2_submission_special_instructions 'No special instructions were received'