"Doping" of Polyyne with an Organometallic Fragment Leads to Highly Conductive Metallapolyyne Molecular Wire.
Tanaka, Yuya; Kato, Yuya; Tada, Tomofumi; Fujii, Shintaro; Kiguchi, Manabu; Akita, Munetaka; Journal of the American Chemical Society 140 (2018) 10080–10084; doi:10.1021/jacs.8b04484

data_4132520
_publ_section_title
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 &quot;Doping&quot; of Polyyne with an Organometallic Fragment Leads to
 Highly Conductive Metallapolyyne Molecular Wire.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10080
_journal_page_last               10084
_journal_paper_doi               10.1021/jacs.8b04484
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C70 H64 Au2 N4 P4 Ru, 4(C H2 Cl2)'
_chemical_formula_sum            'C74 H72 Au2 Cl8 N4 P4 Ru'
_chemical_formula_weight         1919.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     dual
_audit_creation_date             2017-12-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 120.730(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.328(3)
_cell_length_b                   17.7028(17)
_cell_length_c                   17.0686(16)
_cell_measurement_reflns_used    9601
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      2.27
_cell_volume                     7357.7(13)
_computing_cell_refinement       'SAINT V8.30C (?, 2016)'
_computing_data_reduction        'SAINT V8.30C (?, 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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16817
_diffrn_reflns_theta_full        25.0263
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.604
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0866 before and 0.0454 after correction.
The Ratio of minimum to maximum transmission is 0.7939.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.7331
_exptl_crystal_description       block
_exptl_crystal_F_000             3768.0
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.056
_refine_diff_density_max         3.3179
_refine_diff_density_min         -1.7210
_refine_diff_density_rms         0.2574
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             14.3187
_refine_ls_goodness_of_fit_ref   1.0479
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    64
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0479
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0871P)^2^+169.2637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1613
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              28
_reflns_limit_h_min              -33
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5201
_reflns_number_total             6499
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja8b04484_si_002.cif
_cod_data_source_block           1NHC
_cod_original_cell_volume        7357.7(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4132520
_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. Uiso/Uaniso restraints and constraints
Au1: within 1.7A with sigma of 0.001 and sigma for terminal atoms of 0.002
Ru1: within 1.7A with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C26(H26a,H26b), C25(H25a,H25b), C37(H37a,H37b), C36(H36a,H36b)
3.b Aromatic/amide H refined with riding coordinates:
 C9aa(H9aa), C32(H32), C33(H33), C4(H4), C6(H6), C2(H2), C3(H3), C5(H5),
 C8(H8), C12(H12), C17(H17), C18(H18), C14(H14), C21(H21), C20(H20), C10(H10),
 C11(H11), C9(H9), C15(H15), C16(H16), C22(H22), C23(H23)
3.c Idealised Me refined as rotating group:
 C34(H34a,H34b,H34c), C35(H35a,H35b,H35c)
;
_olex2_submission_special_instructions 'No special instructions were received'