[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_4070996
_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         'C28 H36 N4 O2 Ru Si2'
_chemical_formula_sum            'C28 H36 N4 O2 Ru Si2'
_chemical_formula_weight         617.86
_chemical_name_common            'complex 2'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m 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            4
_cell_length_a                   22.3683(7)
_cell_length_b                   14.0012(3)
_cell_length_c                   9.5533(2)
_cell_measurement_reflns_used    27150
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.94
_cell_measurement_theta_min      3.43
_cell_volume                     2991.93(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21810
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.82
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.9392
_exptl_absorpt_correction_T_min  0.7853
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   Higashi
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.442
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+2.3928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                3241
_reflns_number_total             3355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701194e-file003.cif
_cod_data_source_block           2/CH3CN
_cod_database_code               4070996