Multisite Reactivity of the Unsaturated Methoxycarbyne Complex [Mo2(η5-C5H5)2(µ-COMe)(µ-PCy2)(µ-CO)]
García-Vivó, Daniel; García, M. Esther; Ruiz, Miguel A.; Organometallics 27 (2008) 169–; doi:10.1021/om701200q

data_4071008
_publ_section_title
;
 Multisite Reactivity of the Unsaturated Methoxycarbyne Complex
 [Mo2(\h5-C5H5)2(&#x00B5;-COMe)(&#x00B5;-PCy2)(&#x00B5;-CO)]
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              169
_journal_paper_doi               10.1021/om701200q
_journal_volume                  27
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C43 H49 Mo2 O2 P Si'
_chemical_formula_sum            'C43 H49 Mo2 O2 P Si'
_chemical_formula_weight         848.76
_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      2.3
_audit_creation_date             2006-04-10T14:24:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                68.836(4)
_cell_angle_beta                 84.285(4)
_cell_angle_gamma                81.815(4)
_cell_formula_units_Z            2
_cell_length_a                   11.313(3)
_cell_length_b                   12.471(3)
_cell_length_c                   17.090(4)
_cell_measurement_reflns_used    1497
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      27.975
_cell_measurement_theta_min      2.345
_cell_measurement_wavelength     0.71073
_cell_volume                     2222.6(10)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.031
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            40058
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         10133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+0.9228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                8458
_reflns_number_total             10133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701200q-file003.cif
_cod_data_source_block           compound5
_cod_database_code               4071008