Chemistry of Unsaturated Group 6 Metal Complexes with Bridging Hydroxy and Methoxycarbyne Ligands. 3. Formation and Cleavage of C−C and C−O Bonds in the Reactions of the Complexes [Mo2Cp2(µ-COMe)(µ-COR)(µ-PCy2)]BF4(R = Me, Et)
García, M. Esther; García-Vivó, Daniel; Ruiz, Miguel A.; Organometallics 27 (2008) 543–; doi:10.1021/om7010358

data_4070812
_publ_section_title
;
 Chemistry of Unsaturated Group 6 Metal Complexes with Bridging Hydroxy
 and Methoxycarbyne Ligands. 3. Formation and Cleavage of C&#x2212;C and
 C&#x2212;O Bonds in the Reactions of the Complexes
 [Mo2Cp2(&#x00B5;-COMe)(&#x00B5;-COR)(&#x00B5;-PCy2)]BF4(R = Me, Et)
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              543
_journal_paper_doi               10.1021/om7010358
_journal_volume                  27
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C30 H38 Mo2 O6 P Ru, C H2 Cl2, B F4'
_chemical_formula_sum            'C31 H40 B Cl2 F4 Mo2 O6 P Ru'
_chemical_formula_weight         990.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2007-06-01T17:28:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.491(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9342(9)
_cell_length_b                   14.7605(5)
_cell_length_c                   13.5710(7)
_cell_measurement_reflns_used    5951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.682
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     3543.3(3)
_computing_cell_refinement       "'HKL Scalepack (Otwinowski & Minor 1997)"
_computing_data_collection       "'KappaCCD"
_computing_data_reduction
"'Denzo and Scalepak (Otwinowski & Minor, 1997)"
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6369
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.049
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                4621
_reflns_number_total             6369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7010358-file003.cif
_cod_data_source_block           compound7
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4070812