A New Direction in Carbon-Rich Organometallic Wires: Diruthenium Compounds Bridged by E-Hex-3-ene-1,5-diyn-diyl
Yanhui Shi; Gordon T. Yee; Guangbin Wang; Tong Ren; Journal of the American Chemical Society 126 (2004) 10552–10553; doi:10.1021/ja0466614

data_4112895
_publ_contact_author_address
; Department of Chemistry 
  University of Miami 
  PO BOX 249118 
  Coral Gables, FL 33124-0431 
  USA 
;
_publ_contact_author_email       tren@miami.edu
_publ_contact_author_fax         '(305) 284-1880'
_publ_contact_author_name        'Dr. Ren, Tong'
_publ_contact_author_phone       '(305) 284-6617'
_publ_section_title
;
 A New Direction in Carbon-Rich Organometallic Wires: Diruthenium
 Compounds Bridged by E-Hex-3-ene-1,5-diyn-diyl
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10552
_journal_page_last               10553
_journal_paper_doi               10.1021/ja0466614
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C122 H136 N16 O4 Ru4 Si2'
_chemical_formula_weight         2350.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_length_a                   10.132(3)
_cell_length_b                   13.768(4)
_cell_length_c                   21.539(6)
_cell_measurement_reflns_used    4386
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      2.25
_cell_volume                     2961.6(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15295
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   empirical
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; 
  SADABS, Absorption corrections using Bruker CCD based on the method of
  Bob Blessing.  Acta Cryst. 1995, A51, 33 
;
_exptl_crystal_colour            black
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_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.876
_refine_diff_density_min         -1.028
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10271
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1522
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0466614si20040607_012720.cif
_cod_data_source_block           comp2a
_cod_original_cell_volume        2961.6(13)
_cod_database_code               4112895