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_4066821
_publ_section_title
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 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 H47 O2 P2 Ru2, C32 H12 B F24'
_chemical_formula_sum            'C62 H59 B F24 O2 P2 Ru2'
_chemical_formula_weight         1566.98
_chemical_name_systematic
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 ? 
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_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.5790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   46.020(2)
_cell_length_b                   19.9475(10)
_cell_length_c                   35.3888(18)
_cell_measurement_reflns_used    9265
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.94
_cell_measurement_theta_min      2.18
_cell_volume                     25039(2)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            162961
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             12576
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         4.337
_refine_diff_density_min         -2.426
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1726
_refine_ls_number_reflns         30077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0663P)^2^+214.2019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                21582
_reflns_number_total             30077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100667p_si_002.cif
_cod_data_source_block           ruhco
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'C 2/c'
_cod_database_code               4066821