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_4070810
_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         'C34 H58 Mo2 O7 P3, B F4'
_chemical_formula_sum            'C34 H58 B F4 Mo2 O7 P3'
_chemical_formula_weight         947.39
_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             2007-05-16T18:00:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                62.708(4)
_cell_angle_beta                 76.801(4)
_cell_angle_gamma                75.315(4)
_cell_formula_units_Z            4
_cell_length_a                   11.967(2)
_cell_length_b                   19.929(4)
_cell_length_c                   20.267(4)
_cell_measurement_reflns_used    911
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.28
_cell_measurement_wavelength     0.71073
_cell_volume                     4119.6(14)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_data_reduction        'BRUKER 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      120(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_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     0.0982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15289
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.607875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.914
_refine_diff_density_min         -1.38
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         15289
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                9369
_reflns_number_total             15289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7010358-file003.cif
_cod_data_source_block           compound4
_cod_depositor_comments
;

2026-02-26
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C68 H116 B2 F8 Mo4 O14 P6'
_cod_original_formula_weight         1894.78
_cod_original_formula_moiety         '2(C34 H58 Mo2 O7 P3, 2(B F4)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        4119.6(13)
_cod_database_code               4070810