Ru(II) complexes containing dmso and pyrazolyl ligands as catalysts for nitrile hydration in environmentally friendly media.
Ferrer, Íngrid; Rich, Jordi; Fontrodona, Xavier; Rodríguez, Montserrat; Romero, Isabel; Dalton transactions (Cambridge, England : 2003) 42 (2013) 13461–13469; doi:10.1039/c3dt51580j

data_7023613
_publ_section_title
;
 Ru(II) complexes containing dmso and pyrazolyl ligands as catalysts for
 nitrile hydration in environmentally friendly media.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13461
_journal_page_last               13469
_journal_paper_doi               10.1039/c3dt51580j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C9 H22 Cl2 N2 O3 Ru S3'
_chemical_formula_sum            'C9 H22 Cl2 N2 O3 Ru S3'
_chemical_formula_weight         474.44
_chemical_name_systematic
;
RuCl2(Pz-H)dmso3
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 116.997(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.531(7)
_cell_length_b                   13.122(11)
_cell_length_c                   8.953(8)
_cell_measurement_reflns_used    4221
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.55
_cell_volume                     893.0(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8492
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         28.79
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.808368
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.589
_refine_diff_density_min         -3.964
_refine_diff_density_rms         0.274
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3561
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0944P)^2^+12.0161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.2150
_reflns_number_gt                3346
_reflns_number_total             3561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51580j.txt
_cod_data_source_block           gsvampz
_cod_original_cell_volume        893.1(13)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7023613