S‒H Bond cleavage versus thiol co-ordination in half-sandwich ruthenium complexes †
Coto, Alberto; de los Ríos, Isaac; Tenorio, Manuel Jiménez; Puerta, M. Carmen; Valerga, Pedro; Journal of the Chemical Society, Dalton Transactions  (1999) 4309–; doi:10.1039/a906110j

data_7027732
_publ_section_title
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 S--H Bond cleavage versus thiol co-ordination in half-sandwich ruthenium
 complexes&#x200A;&#x2020;
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4309
_journal_paper_doi               10.1039/a906110j
_journal_year                    1999
_chemical_formula_sum            'C49 H62 B P2 Ru S'
_chemical_formula_weight         856.92
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Fri Feb  5 11:05:51 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                96.97(2)
_cell_angle_beta                 103.869(10)
_cell_angle_gamma                101.16(2)
_cell_formula_units_Z            2
_cell_length_a                   13.277(4)
_cell_length_b                   13.610(3)
_cell_length_c                   13.053(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290.2
_cell_measurement_theta_max      117.6
_cell_measurement_theta_min      105.2
_cell_volume                     2211.5(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      290.2
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.03939
_diffrn_orient_matrix_UB_12      -0.00520
_diffrn_orient_matrix_UB_13      -0.05608
_diffrn_orient_matrix_UB_21      -0.02662
_diffrn_orient_matrix_UB_22      -0.07562
_diffrn_orient_matrix_UB_23      -0.01503
_diffrn_orient_matrix_UB_31      -0.06402
_diffrn_orient_matrix_UB_32      0.00638
_diffrn_orient_matrix_UB_33      -0.05530
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuKalpha
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  23.19
_diffrn_reflns_number            6885
_diffrn_reflns_theta_max         60.09
_diffrn_standards_decay_%        0.57
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.288
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       irregular
_exptl_crystal_F_000             902.00
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.160
_refine_diff_density_max         -1.45
_refine_diff_density_min         1.76
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.361
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         4046
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0584
_refine_ls_shift/esd_max         0.1827
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0744
_reflns_number_observed          4046
_reflns_number_total             6885
_reflns_observed_criterion       3.00
_cod_data_source_file            906110Jsup1.cif
_cod_data_source_block           '[Ru(Cp)(dippe)(SPh)][BPh4]'
_cod_original_cell_volume        2211(2)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C49 H62 B P2 S Ru '
_cod_database_code               7027732