Reactions of CpArCHCHArCp with Ru3(CO)12: An Unexpected Cleavage of a Bridging C‒C Bond and Coupling of the Two Cyclopentadienyl Rings to Fulvalene Diruthenium Complexes
Li, Bin; Wang, Baiquan; Xu, Shansheng; Zhou, Xiuzhong; Song, Haibin; Organometallics 25 (2006) 1158–1166; doi:10.1021/om050673w

data_4074634
_publ_section_title
;
 Reactions of CpArCHCHArCp with Ru3(CO)12: An Unexpected Cleavage
 of a Bridging C--C Bond and Coupling of the Two Cyclopentadienyl
 Rings to Fulvalene Diruthenium Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1158
_journal_page_last               1166
_journal_paper_doi               10.1021/om050673w
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C28.25 H20.5 Cl0.5 O4 Ru2'
_chemical_formula_weight         643.81
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.054(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.419(9)
_cell_length_b                   12.792(4)
_cell_length_c                   16.503(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5295(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14877
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.222
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2548
_refine_diff_density_max         6.526
_refine_diff_density_min         -4.731
_refine_diff_density_rms         1.185
_refine_ls_extinction_coef       0.00138(16)
_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   2.848
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5401
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      2.843
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          1.254
_refine_ls_shift/su_mean         0.111
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+2.2901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2490
_reflns_number_gt                4139
_reflns_number_total             5401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050673wsi20050804_041201.cif
_cod_data_source_block           030920a
_cod_original_cell_volume        5294(3)
_cod_original_formula_sum        'C28.25 H20.50 Cl0.50 O4 Ru2'
_cod_database_code               4074634