Cp*(PiPr3)RuOTf: A Reagent for Access to Ruthenium Silylene Complexes
Fasulo, Meg E.; Glaser, Paul B.; Tilley, T. Don; Organometallics 30 (2011) 5524–; doi:10.1021/om200795x

data_4065439
_publ_section_title
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 Cp*(PiPr3)RuOTf: A Reagent for Access to Ruthenium Silylene Complexes
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5524
_journal_paper_doi               10.1021/om200795x
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C32 H48 F2.5 O3.5 P Ru S Si'
_chemical_formula_weight         728.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.961(5)
_cell_angle_beta                 96.981(5)
_cell_angle_gamma                95.277(5)
_cell_formula_units_Z            4
_cell_length_a                   11.229(5)
_cell_length_b                   16.346(5)
_cell_length_c                   18.968(5)
_cell_measurement_reflns_used    9443
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      25.257
_cell_measurement_theta_min      2.402
_cell_volume                     3424(2)
_computing_cell_refinement       'Bruker APEX2 v. 2009.1'
_computing_data_collection       'Bruker APEX2 v. 2009.1'
_computing_data_reduction        'Bruker APEX2 v. 2009.1'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70896
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.9085
_exptl_absorpt_correction_T_min  0.8806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1518
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         12506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0503P)^2^+8.2776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                8941
_reflns_number_total             12506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200795x_si_001.cif
_cod_data_source_block           shelxla
_cod_depositor_comments
;

2025-11-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C64 H96 F5 O7 P2 Ru2 S2 Si2'
_cod_original_formula_weight         1456.81
_cod_original_formula_units_Z            2
_cod_database_code               4065439