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_4078392
_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            'C28 H56 B F4 O P Ru S2'
_chemical_formula_weight         691.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 96.38(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.632(2)
_cell_length_b                   15.857(4)
_cell_length_c                   10.622(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      15
_cell_volume                     1444.9(6)
_computing_cell_refinement       'Siemens P4'
_computing_data_collection       'Siemens P4'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'Siemens XCIF'
_computing_structure_refinement  'SHELXTL-5.03 (Sheldrick, 1995)'
_computing_structure_solution    'SHELXTL-5.03 (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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10186
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.32
_diffrn_standards_interval_count 58
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       cube
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.939
_refine_ls_goodness_of_fit_obs   0.939
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5108
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.939
_refine_ls_restrained_S_obs      0.939
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_obs          0.0201
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_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+0.6143*P+(0.0883P)^2^+0.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_wR_factor_all         0.0559
_refine_ls_wR_factor_obs         0.0552
_reflns_number_observed          4984
_reflns_number_total             5108
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om980001o.cif
_cod_data_source_block           9a
_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_cell_volume        1444.9(7)
_cod_original_sg_symbol_H-M      'P 2(1)'
_cod_database_code               4078392