Behavior of (Ether−phosphine)ruthenium(II) Complexes [(η6-C6Me6)RuH(P⌒O)][BF4] Containing Reactive Ru−O and Ru−H Bonds toward Various Small Molecules and Their Application in Ring-Opening Metathesis Polymerization
Lindner, Ekkehard; Pautz, Stefan; Fawzi, Riad; Steimann, Manfred; Organometallics 17 (1998) 3006–; doi:10.1021/om980001o

data_4078395
_publ_section_title
;
 Behavior of (Ether&#x2212;phosphine)ruthenium(II) Complexes
 [(\h6-C6Me6)RuH(P&#x2312;O)][BF4] Containing Reactive Ru&#x2212;O and
 Ru&#x2212;H Bonds toward Various Small Molecules and Their Application in
 Ring-Opening Metathesis Polymerization
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3006
_journal_paper_doi               10.1021/om980001o
_journal_volume                  17
_journal_year                    1998
_chemical_formula_sum            'C27 H36 B F4 O P Ru'
_chemical_formula_weight         595.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.714(3)
_cell_length_b                   13.097(3)
_cell_length_c                   18.019(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      10
_cell_volume                     2628.7(10)
_computing_cell_refinement       'Siemens Xscans V2.2'
_computing_data_collection       'Siemens Xscans V2.2'
_computing_data_reduction        'Siemens Xscans V2.2'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'Siemens XCIF'
_computing_structure_refinement  'SHELXTL V5.03 (Sheldrick, 1995)'
_computing_structure_solution    'SHELXTL V5.03 (Sheldrick, 1995)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10078
_diffrn_reflns_theta_max         43.58
_diffrn_reflns_theta_min         2.38
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       cube
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0000(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.668
_refine_ls_goodness_of_fit_obs   1.652
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         3950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.668
_refine_ls_restrained_S_obs      1.652
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_obs          0.0423
_refine_ls_shift/esd_max         -0.524
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc 
 [0.00000+1.00000exp(5.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+6.6684*P+(0.0589P)^2^+0.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_wR_factor_all         0.1178
_refine_ls_wR_factor_obs         0.1053
_reflns_number_observed          3266
_reflns_number_total             3950
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om980001o.cif
_cod_data_source_block           5a
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4078395