Polyyn-diyls Capped by Diruthenium Termini: A New Family of Carbon-Rich Organometallic Compounds and Distance-Dependent Electronic Coupling Therein
Guo-Lin Xu; Gang Zou; Yu-Hua Ni; Maria C. DeRosa; Robert J. Crutchley; Tong Ren; Journal of the American Chemical Society 125 (2003) 10057–10065; doi:10.1021/ja035434j

data_4114072
_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
;
 Polyyn-diyls Capped by Diruthenium Termini: A New Family of Carbon-Rich
 Organometallic Compounds and Distance-Dependent Electronic Coupling
 Therein
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10057
_journal_page_last               10065
_journal_paper_doi               10.1021/ja035434j
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C106 H96 N16 O4 Ru4'
_chemical_formula_weight         2062.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.838(2)
_cell_angle_beta                 77.106(2)
_cell_angle_gamma                81.344(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1620(12)
_cell_length_b                   13.0260(15)
_cell_length_c                   19.802(2)
_cell_measurement_reflns_used    2147
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      21.376
_cell_measurement_theta_min      2.342
_cell_volume                     2418.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.1233
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10772
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
  SADABS, Absorption corrections using Bruker CCD based on the method of 
  Bob Blessing.  Acta Cryst. 1995, A51, 33 
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       plate
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.949
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         6703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0677
_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^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1917
_reflns_number_gt                3569
_reflns_number_total             6703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja035434jsi20030402_064615.cif
_cod_data_source_block           um163m
_cod_original_cell_volume        2418.6(5)
_cod_database_code               4114072