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_4323991
_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)3(CO)3]Cs'
_chemical_formula_sum            'C9 Cs F9 O9 Ru'
_chemical_formula_weight         657.07
_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                 102.951(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3839(5)
_cell_length_b                   14.450(3)
_cell_length_c                   16.0790(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      12.5
_cell_volume                     1898.4(4)
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4312
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.840
_exptl_absorpt_correction_T_max  0.5826
_exptl_absorpt_correction_T_min  0.5262
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.299
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          '0.34 mm'
_exptl_crystal_size_mid          '0.24 mm'
_exptl_crystal_size_min          '0.22 mm'
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.061
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3240
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.378
_refine_ls_restrained_S_obs      1.061
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_obs          0.0526
_refine_ls_shift/esd_max         -1.550
_refine_ls_shift/esd_mean        0.114
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+12.3421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1863
_refine_ls_wR_factor_obs         0.1278
_reflns_number_observed          2629
_reflns_number_total             3248
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960630v_1.cif
_cod_data_source_block           ruces2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+12.3421P] 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^)+(0.0636P)^2^+12.3421P] 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               4323991