[Ru(xantsil)(CO)(η6-toluene)]: Synthon for a Highly Unsaturated Ruthenium(II) Complex through Facile Dissociation of the Toluene Ligand [xantsil = (9,9-dimethylxanthene-4,5-diyl)bis(dimethylsilyl)]
Okazaki, Masaaki; Yamahira, Nobukazu; Minglana, Jim Josephus Gabrillo; Komuro, Takashi; Ogino, Hiroshi; Tobita, Hiromi; Organometallics 27 (2008) 918–; doi:10.1021/om701194e

data_4070997
_publ_section_title
;
 [Ru(xantsil)(CO)(\h6-toluene)]: Synthon for a Highly Unsaturated
 Ruthenium(II) Complex through Facile Dissociation of the Toluene Ligand
 [xantsil = (9,9-dimethylxanthene-4,5-diyl)bis(dimethylsilyl)]
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              918
_journal_paper_doi               10.1021/om701194e
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C29 H51 O2 P3 Ru Si2'
_chemical_formula_sum            'C29 H51 O2 P3 Ru Si2'
_chemical_formula_weight         681.86
_chemical_name_common            'complex 4'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.0553(4)
_cell_length_b                   20.1437(6)
_cell_length_c                   19.2039(6)
_cell_measurement_reflns_used    46377
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.96
_cell_measurement_theta_min      2.93
_cell_volume                     6597.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47454
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.02
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.9317
_exptl_absorpt_correction_T_min  0.8409
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Higashi
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.625
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         7552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0691P)^2^+5.2568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                6621
_reflns_number_total             7552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701194e-file003.cif
_cod_data_source_block           4
_cod_database_code               4070997