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_4070811
_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         'C27 H35 Mo2 O4 P'
_chemical_formula_sum            'C27 H35 Mo2 O4 P'
_chemical_formula_weight         646.4
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_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             2007-05-21T16:27:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                73.307(4)
_cell_angle_beta                 76.161(3)
_cell_angle_gamma                86.211(3)
_cell_formula_units_Z            2
_cell_length_a                   9.819(2)
_cell_length_b                   11.145(2)
_cell_length_c                   12.932(3)
_cell_measurement_reflns_used    1227
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.40
_cell_measurement_wavelength     0.71073
_cell_volume                     1316.2(5)
_computing_cell_refinement       'Brucker Smart'
_computing_data_collection       'Brucker Smart'
_computing_data_reduction        'Brucker Smart'
_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 (1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14549
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.293
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5357
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0500P)^2^+5.6363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.119
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                4145
_reflns_number_total             5357
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7010358-file003.cif
_cod_data_source_block           compound5a
_cod_database_code               4070811