Mixed Ruthenium-Rhodium Carbonyl Cluster Complexes. Synthesis of the Anions [Ru3Rh(CO)13]- and [RuRh3(CO)12]- and Crystal Structures of Their [N(PPh3)2]+ Salts 1
Alessandro Fumagalli; Mascia Bianchi; Maria Carlotta Malatesta; Gianfranco Ciani; Massimo Moret; Angelo Sironi; Inorganic Chemistry 37 (1998) 1324–1328; doi:10.1021/ic970862+

data_4327673
_publ_section_title
;
 Mixed Ruthenium-Rhodium Carbonyl Cluster Complexes. Synthesis of the
 Anions [Ru3Rh(CO)13]- and [RuRh3(CO)12]- and Crystal Structures of Their
 [N(PPh3)2]+ Salts 1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1324
_journal_page_last               1328
_journal_paper_doi               10.1021/ic970862+
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C48 H30 N O12 P2 Rh3 Ru'
_chemical_formula_weight         1284.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 102.95(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.746(3)
_cell_length_b                   21.395(4)
_cell_length_c                   16.140(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4962.5(19)
_computing_structure_refinement  SHELXL-93
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_method       'w scan'
_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    0.0441
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8899
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        13%
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.079
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_obs          0.0582
_refine_ls_shift/esd_max         -0.015
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+(0.0744P)^2^+21.8668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1389
_refine_ls_wR_factor_obs         0.1383
_reflns_number_observed          4381
_reflns_number_total             4382
_reflns_observed_criterion       I>3sigma(I)
_cod_data_source_file            ic9708622B_2.cif
_cod_data_source_block           fu8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=1/[s^2^(Fo^2^)+(0.0744P)^2^+21.8668P] 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^)+(0.0744P)^2^+21.8668P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4962(2)
_cod_database_code               4327673
_exptl_absorpt_correction_nazim  3
_diffrn_measurement_domega       '0.7 + 0.35 tan q'
_diffrn_measurement_rtime        999