Preparation, Characterization, and Performance of the Supported Hydrogen-Bonded Ruthenium Catalyst [(sulphos)Ru(NCMe)3](OSO2CF3)/SiO2. Comparisons with Analogous Homogeneous and Aqueous-Biphase Catalytic Systems in the Hydrogenation of Benzylideneacetone and Benzonitrile
Bianchini, Claudio; Dal Santo, Vladimiro; Meli, Andrea; Oberhauser, Werner; Psaro, Rinaldo; Vizza, Francesco; Organometallics 19 (2000) 2433–; doi:10.1021/om000309r

data_4077517
_publ_section_title
;
 Preparation, Characterization, and Performance of the Supported
 Hydrogen-Bonded Ruthenium Catalyst [(sulphos)Ru(NCMe)3](OSO2CF3)/SiO2.
 Comparisons with Analogous Homogeneous and Aqueous-Biphase Catalytic
 Systems in the Hydrogenation of Benzylideneacetone and Benzonitrile
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              2433
_journal_paper_doi               10.1021/om000309r
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C58 H59 F3 N5 O7 P3 Ru S2'
_chemical_formula_weight         1253.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_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                90.000(5)
_cell_angle_beta                 90.84(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   13.154(8)
_cell_length_b                   15.008(3)
_cell_length_c                   29.868(6)
_cell_measurement_temperature    293(2)
_cell_volume                     5896(4)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10540
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.483
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             2552
_refine_diff_density_max         1.576
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         10325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_obs          0.0683
_refine_ls_shift/esd_max         1.551
_refine_ls_shift/esd_mean        0.092
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1065P)^2^+17.4154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2152
_refine_ls_wR_factor_obs         0.1755
_reflns_number_observed          6535
_reflns_number_total             10325
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om000309r.cif
_cod_data_source_block           1.2MeCN.H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1065P)^2^+17.4154P] 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^)+(0.1065P)^2^+17.4154P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5896(3)
_cod_database_code               4077517