Reactive intermediates from carbonylation of ruthenium(I) carbonyl carboxylates. Isolation, molecular structures and chemical properties of dinuclear unbridged ruthenium carbonyl trifluoroacetates
Funaioli, Tiziana; Fachinetti, Giuseppe; Marchetti, Fabio; Chemical Communications  (1999) 2043–; doi:10.1039/a905798f

data_7110656
_publ_section_title
;
 Reactive intermediates from carbonylation of ruthenium(I) carbonyl
 carboxylates. Isolation, molecular structures and chemical properties of
 dinuclear unbridged ruthenium carbonyl trifluoroacetates
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2043
_journal_paper_doi               10.1039/a905798f
_journal_year                    1999
_chemical_formula_moiety         '[Ru(CO)4(OCOCF3)]2'
_chemical_formula_sum            'C6 F3 O6 Ru'
_chemical_formula_weight         326.13
_chemical_name_systematic
;
Bis[tetracarbonyl(trifluoroacetato)ruthenium(i)]
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.0200(10)
_cell_length_b                   12.716(2)
_cell_length_c                   17.748(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.635
_cell_measurement_theta_min      2.018
_cell_volume                     2035.7(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2140
_diffrn_reflns_theta_full        23.98
_diffrn_reflns_theta_max         23.98
_diffrn_reflns_theta_min         2.30
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.3341
_exptl_absorpt_correction_T_min  0.2849
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Prismatic splinter'
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          '0.28 mm'
_exptl_crystal_size_mid          '0.21 mm'
_exptl_crystal_size_min          '0.13 mm'
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0782P)^2^+2.2272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                964
_reflns_number_total             1595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            905798fsup1.cif
_cod_data_source_block           rct
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'Pccn '
_cod_database_code               7110656