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_4114071
_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            'C92 H88 N16 O8 Ru4'
_chemical_formula_weight         1950.06
_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                95.518(3)
_cell_angle_beta                 95.250(3)
_cell_angle_gamma                93.827(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0838(17)
_cell_length_b                   20.023(3)
_cell_length_c                   22.504(4)
_cell_measurement_reflns_used    5924
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.23
_cell_volume                     4490.6(13)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0696
_diffrn_reflns_av_sigmaI/netI    0.1678
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19970
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.857
_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            'dark purple'
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.317
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       0.00130(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         12401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.1594
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1103P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.2116
_reflns_number_gt                4877
_reflns_number_total             12401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja035434jsi20030402_064551.cif
_cod_data_source_block           ru80s
_cod_original_cell_volume        4490.7(13)
_cod_database_code               4114071