"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_4132519
_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 H66 P4 Ru Si2'
_chemical_formula_sum            'C70 H66 P4 Ru Si2'
_chemical_formula_weight         1188.36
_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
_audit_creation_date             2017-02-14
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_cell_angle_alpha                87.134(1)
_cell_angle_beta                 83.968(1)
_cell_angle_gamma                79.187(1)
_cell_formula_units_Z            1
_cell_length_a                   10.1725(10)
_cell_length_b                   11.8432(12)
_cell_length_c                   13.0967(13)
_cell_measurement_reflns_used    7063
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.03
_cell_measurement_theta_min      2.31
_cell_volume                     1540.5(3)
_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)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.9774
_diffrn_measured_fraction_theta_max 0.9774
_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  0.0085
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7384
_diffrn_reflns_theta_full        25.0258
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0562 before and 0.0154 after correction.
The Ratio of minimum to maximum transmission is 0.9342.
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    1.2810
_exptl_crystal_description       block
_exptl_crystal_F_000             618.0
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.131
_refine_diff_density_max         0.3531
_refine_diff_density_min         -0.3033
_refine_diff_density_rms         0.0497
_refine_ls_d_res_high            0.8401
_refine_ls_d_res_low             13.0179
_refine_ls_goodness_of_fit_ref   1.0504
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    58
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0504
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+1.1543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0570
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                5020
_reflns_number_total             5448
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja8b04484_si_003.cif
_cod_data_source_block           2^3
_cod_database_code               4132519
_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.a Secondary CH2 refined with riding coordinates:
 C26(H26a,H26b), C25(H25a,H25b)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C21(H21), C17(H17), C8(H8), C20(H20), C18(H18), C16(H16), C15(H15),
 C10(H10), C12(H12), C22(H22), C24(H24), C9(H9), C23(H23), C11(H11), C29(H29),
 C28(H28), C32(H32), C31(H31), C30(H30)
2.c Idealised Me refined as rotating group:
 C33(H33a,H33b,H33c), C35(H35a,H35b,H35c), C34(H34a,H34b,H34c)
;
_olex2_submission_special_instructions 'No special instructions were received'