Facile O-H Bond Activation in Alcohols by [Cp*RuCl(iPr2PSX)] (X = Pyridyl, Quinolyl): a Route to Ruthenium(IV) Hydrido(alkoxo) Derivatives
Manuel Jiménez-Tenorio; M. Carmen Puerta; Pedro Valerga; Inorganic Chemistry 50 (2011) 12399–12401; doi:10.1021/ic201912b

data_4327165
_publ_contact_author_address
;
Departamento de CMIM y Qu\'imica Inorg\'anica
Universidad de C\'adiz
Facultad de Ciencias
Campus Universitario del R\'io San Pedro
11510. Puerto Real. SPAIN.
;
_publ_contact_author_email       carmen.puerta@uca.es
_publ_contact_author_fax         '34 (956) 016288'
_publ_contact_author_name        'M. Carmen Puerta'
_publ_contact_author_phone       '34 (956) 016350'
_publ_section_title
;
 Facile O-H Bond Activation in Alcohols by [Cp*RuCl(iPr2PSX)] (X =
 Pyridyl, Quinolyl): a Route to Ruthenium(IV) Hydrido(alkoxo) Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12399
_journal_page_last               12401
_journal_paper_doi               10.1021/ic201912b
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C15 H19 N Ru S, C24 H20 B'
_chemical_formula_sum            'C39 H39 B N Ru S'
_chemical_formula_weight         665.65
_chemical_name_systematic
;
<i>bis</i>{\h^5^-Pentamethylcyclopentadienyl-
(\m-pyridine-2-thiolate-\k^2^ N,S)-ruthenium (III)} tetraphenylborate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.003(2)
_cell_length_b                   13.933(3)
_cell_length_c                   19.372(4)
_cell_measurement_reflns_used    4457
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.025
_cell_measurement_theta_min      2.249
_cell_volume                     3216.3(11)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 vers. 1.08 (Farrugia, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '1700 omega scan frames, 0.3 deg, 10 sec'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22652
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.46
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART APEX'
_diffrn_standards_decay_%        -0.0013
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       prism
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+10.6434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                5736
_reflns_number_total             6492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201912b_si_002.cif
_cod_data_source_block           pv1025
_cod_original_cell_volume        3216.4(11)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4327165