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_4324040
_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            'C36 H21 O12 P Rh2 Ru2'
_chemical_formula_weight         1084.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 90.670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.453(2)
_cell_length_b                   24.074(3)
_cell_length_c                   13.174(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3949.2(10)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4039
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.670
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_F_000             2104
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.040
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4034
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.040
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_obs          0.0389
_refine_ls_shift/esd_max         -0.032
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+13.2794P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0978
_refine_ls_wR_factor_obs         0.0961
_reflns_number_observed          4034
_reflns_number_total             4039
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ic950728u_2.cif
_cod_data_source_block           ru2rh2h
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+13.2794P] 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^)+(0.0535P)^2^+13.2794P] 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               4324040