Cationic Ruthenium Hydrido−Carbonyls Derived from Metallocene-Based Pincers: Unusual Rearrangements and H2Evolution with Formation of Cationic Ruthenium Metallocenylidenes
Koridze, Avthandil A.; Polezhaev, Alexander V.; Safronov, Sergey V.; Sheloumov, Alexey M.; Dolgushin, Fedor M.; Ezernitskaya, Mariam G.; Lokshin, Boris V.; Petrovskii, Pavel V.; Peregudov, Alexander S.; Organometallics 29 (2010) 4360–; doi:10.1021/om100667p

data_4066819
_publ_section_title
;
 Cationic Ruthenium Hydrido&#x2212;Carbonyls Derived from
 Metallocene-Based Pincers: Unusual Rearrangements and H2Evolution with
 Formation of Cationic Ruthenium Metallocenylidenes
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4360
_journal_paper_doi               10.1021/om100667p
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety
'C30 H49 Fe O2 P2 Ru 1+, C32 H12 B F24 1-, 0.5(C6 H14), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C65.5 H69 B Cl F24 Fe O2 P2 Ru'
_chemical_formula_weight         1609.33
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.3800(10)
_cell_angle_beta                 75.6530(10)
_cell_angle_gamma                81.3960(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3169(7)
_cell_length_b                   13.7437(8)
_cell_length_c                   20.2072(11)
_cell_measurement_reflns_used    8230
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      2.3
_cell_volume                     3500.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX II area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51687
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.655
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         18512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+4.2878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                14329
_reflns_number_total             18512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100667p_si_002.cif
_cod_data_source_block           feruco
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        'C65.50 H69 B Cl F24 Fe O2 P2 Ru'
_cod_database_code               4066819