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_7110655
_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)5Ru(CO)3(OCOCF3)2
_chemical_formula_sum            'C12 F6 O12 Ru2'
_chemical_formula_weight         652.26
_chemical_name_systematic
;
Pentacarbonylruthenium(0)(ditrifluoroacetato)tricarbonylruthenium(ii)
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1510(10)
_cell_length_b                   15.7400(10)
_cell_length_c                   15.8570(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2025.2(3)
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4714
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_T_max  0.4889
_exptl_absorpt_correction_T_min  0.4239
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Stick
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          '0.35 mm'
_exptl_crystal_size_mid          '0.18 mm'
_exptl_crystal_size_min          '0.09 mm'
_refine_diff_density_max         1.360
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.467
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+8.4696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                2826
_reflns_number_total             3565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            905798fsup1.cif
_cod_data_source_block           diru
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'P2(1)/c  '
_cod_database_code               7110655