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_4323993
_publ_section_title
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 Ru3(CO)12 in Acidic Media. Intermediates of the Acid-Cocatalyzed
 Water-Gas Shift Reaction (WGSR)
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_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         '[RuH(CO)2(py)3][BPh4]'
_chemical_formula_sum            'C41 H36 B N3 O2 Ru'
_chemical_formula_weight         714.61
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.7604(6)
_cell_length_b                   9.7604(9)
_cell_length_c                   64.244(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      11.0
_cell_volume                     5300.3(9)
_computing_molecular_graphics    'SHELXTL rel. 5.2'
_computing_publication_material  'SHELXTL rel. 5.2'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD4'
_diffrn_measurement_method       '2q/w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_number            5129
_diffrn_reflns_theta_max         59.85
_diffrn_reflns_theta_min         5.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.892
_exptl_absorpt_correction_type   'Psi scanning'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description
'hexagonal prism closed by hexagonal pyramids'
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          '0.21 mm'
_exptl_crystal_size_mid          '0.21 mm'
_exptl_crystal_size_min          '0.48 mm'
_refine_diff_density_max         0.841
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.025(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.108
_refine_ls_goodness_of_fit_obs   1.066
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5129
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.107
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_obs          0.0343
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.0858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0886
_refine_ls_wR_factor_obs         0.0764
_reflns_number_observed          4203
_reflns_number_total             5129
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960630v_3.cif
_cod_data_source_block           coru
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.0858P] 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^)+(0.0427P)^2^+0.0858P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4323993