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_4078393
_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            'C33 H45 B F4 N O2 P Ru'
_chemical_formula_weight         706.55
_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
_cell_angle_alpha                105.28(3)
_cell_angle_beta                 90.66(3)
_cell_angle_gamma                90.50(3)
_cell_formula_units_Z            2
_cell_length_a                   9.768(2)
_cell_length_b                   12.018(2)
_cell_length_c                   14.577(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      15
_cell_volume                     1650.5(6)
_computing_cell_refinement       'Siemens P4'
_computing_data_collection       'Siemens P4'
_computing_data_reduction        'Siemens P4'
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11490
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_diffrn_standards_interval_count 58
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.547
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       cube
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.343
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0000(14)
_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   1.594
_refine_ls_goodness_of_fit_obs   1.587
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.594
_refine_ls_restrained_S_obs      1.587
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_obs          0.0503
_refine_ls_shift/esd_max         -0.512
_refine_ls_shift/esd_mean        0.001
_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+3.7870*P+(0.0865P)^2^+0.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_wR_factor_all         0.1380
_refine_ls_wR_factor_obs         0.1305
_reflns_number_observed          5218
_reflns_number_total             5752
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om980001o.cif
_cod_data_source_block           7a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Psi Scan' changed to
'psi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078393