A Bimetallic Complex Spanned by the C4H Ligand: Synthesis of [Cl(CO)2L2RuC⋮CCHCRuL2(η-C5H5)]PF6(L = PPh3)
Bartlett, Michael J.; Hill, Anthony F.; Smith, Matthew K.; Organometallics 24 (2005) 5795–; doi:10.1021/om050800o

data_4076205
_publ_section_title
;
 A Bimetallic Complex Spanned by the C4H Ligand:&#x00A0; Synthesis of
 [Cl(CO)2L2RuC&#x22EE;CCHCRuL2(\h-C5H5)]PF6(L = PPh3)
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5795
_journal_paper_doi               10.1021/om050800o
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C48 H38 O2 P2 Ru'
_chemical_formula_weight         809.79
_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                100.96(3)
_cell_angle_beta                 93.85(3)
_cell_angle_gamma                106.40(3)
_cell_formula_units_Z            2
_cell_length_a                   10.010(2)
_cell_length_b                   13.520(3)
_cell_length_c                   15.669(3)
_cell_measurement_reflns_used    24394
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0.41
_cell_measurement_theta_min      27.48
_cell_volume                     1980.7(8)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'X -Seed'
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ' \f and \w scans with CCD '
_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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42635
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         9060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0752P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                6584
_reflns_number_total             9060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050800osi20050916_040815.cif
_cod_data_source_block           c:\docume~1\admini~1\desktop\newxta~1\mb7\mb7
_cod_original_cell_volume        1980.7(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076205