Mixed Ruthenium-Rhodium Carbonyl Clusters. Synthesis and Crystal Structure of the [PPh4]+ Salts of the Anions [Ru2Rh2(CO)7(μ-CO)5]2-, [Ru2Rh2(CO)9(μ-CO)3(μ-H)]-, and [Ru2Rh2(CO)7(μ-CO)5(μ3-AuPPh3)]-
Alessandro Fumagalli; Davide Italia; Maria Carlotta Malatesta; Gianfranco Ciani; Massimo Moret; Angelo Sironi; Inorganic Chemistry 35 (1996) 1765–1772; doi:10.1021/ic950728u

data_4324039
_publ_section_title
;
 Mixed Ruthenium-Rhodium Carbonyl Clusters. Synthesis and Crystal
 Structure of the [PPh4]+ Salts of the Anions [Ru2Rh2(CO)7(\m-CO)5]2-,
 [Ru2Rh2(CO)9(\m-CO)3(\m-H)]-, and [Ru2Rh2(CO)7(\m-CO)5(\m3-AuPPh3)]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1765
_journal_page_last               1772
_journal_paper_doi               10.1021/ic950728u
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C64 H48 O13 P2 Rh2 Ru2'
_chemical_formula_weight         1494.92
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.45(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.256(2)
_cell_length_b                   26.712(2)
_cell_length_c                   20.048(5)
_cell_measurement_temperature    293(2)
_cell_volume                     6027.7(19)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.1718
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4052
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.146
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_F_000             2976
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         4049
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_obs          0.0482
_refine_ls_shift/esd_max         -0.041
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+19.0686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1085
_refine_ls_wR_factor_obs         0.1070
_reflns_number_observed          4049
_reflns_number_total             4051
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ic950728u_1.cif
_cod_data_source_block           ru2rh2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+19.0686P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+19.0686P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4324039