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_4076206
_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            'C101 H83 Cl O2 P4 Ru2'
_chemical_formula_weight         1690.14
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.189(3)
_cell_length_b                   25.805(5)
_cell_length_c                   24.164(5)
_cell_measurement_reflns_used    64906
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      2.91
_cell_measurement_theta_min      27.48
_cell_volume                     8224(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.992
_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  0.1360
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            70085
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            organge
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1084
_refine_ls_number_reflns         14527
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+11.6178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1509
_reflns_number_gt                10323
_reflns_number_total             14527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050800osi20050916_040845.cif
_cod_data_source_block           c:\docume~1\admini~1\desktop\newxta~1\mb15\mb15
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4076206