Ru3(CO)12 in Acidic Media. Intermediates of the Acid-Cocatalyzed Water-Gas Shift Reaction (WGSR)
Giuseppe Fachinetti; Tiziana Funaioli; Lorenzo Lecci; Fabio Marchetti; Inorganic Chemistry 35 (1996) 7217–7224; doi:10.1021/ic960630v

data_4323992
_publ_section_title
;
 Ru3(CO)12 in Acidic Media. Intermediates of the Acid-Cocatalyzed
 Water-Gas Shift Reaction (WGSR)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7217
_journal_page_last               7224
_journal_paper_doi               10.1021/ic960630v
_journal_volume                  35
_journal_year                    1996
_chemical_formula_moiety         fac-Ru(OCOCF3)2(CO)3[(CH3)2CHOH]
_chemical_formula_sum            'C10 H8 F6 O8 Ru'
_chemical_formula_weight         471.23
_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                 107.76(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.486(2)
_cell_length_b                   10.228(2)
_cell_length_c                   12.286(2)
_cell_measurement_reflns_used    13
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.6
_cell_measurement_theta_min      8.9
_cell_volume                     1494.2(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  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2q\w 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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2134
_diffrn_reflns_theta_max         20.99
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Milky colourless'
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_description       Prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          '0.25 mm'
_exptl_crystal_size_mid          '0.25 mm'
_exptl_crystal_size_min          '0.08 mm'
_refine_diff_density_max         1.212
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_obs   1.143
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1596
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.134
_refine_ls_R_factor_all          0.1633
_refine_ls_R_factor_obs          0.0890
_refine_ls_shift/esd_max         -0.240
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1454P)^2^+15.3777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2865
_refine_ls_wR_factor_obs         0.2200
_reflns_number_observed          869
_reflns_number_total             1596
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960630v_2.cif
_cod_data_source_block           rom
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1454P)^2^+15.3777P] 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^)+(0.1454P)^2^+15.3777P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4323992