Reactivity of the Anionic Diphosphorus Complex [Mo2Cp2(μ-PCy2)(CO)2(μ-κ2:κ2-P2)]- Toward ER3X Electrophiles (E = C to Pb): Insights into the Multisite Donor Ability and Dynamics of the P2 Ligand
M. Angeles Alvarez; M. Esther García; Daniel García-Vivó; Alberto Ramos; Miguel A. Ruiz; Inorganic Chemistry 51 (2012) 11061–11075; doi:10.1021/ic301612g

data_4330716
_publ_section_title
;
 Reactivity of the Anionic Diphosphorus Complex
 [Mo2Cp2(\m-PCy2)(CO)2(\m-\k2:\k2-P2)]- Toward ER3X Electrophiles (E = C
 to Pb): Insights into the Multisite Donor Ability and Dynamics of the P2
 Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11061
_journal_page_last               11075
_journal_paper_doi               10.1021/ic301612g
_journal_volume                  51
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C42 H47 Ge1 Mo2 O2 P3'
_chemical_formula_sum            'C42 H47 Ge Mo2 O2 P3'
_chemical_formula_weight         941.18
_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      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 133.4440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.51300(10)
_cell_length_b                   27.9599(3)
_cell_length_c                   16.7334(2)
_cell_measurement_reflns_used    13532
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      74.5361
_cell_measurement_theta_min      3.1618
_cell_measurement_wavelength     1.5418
_cell_volume                     3910.87(10)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'ONYX CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Nova (Cu) x-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22671
_diffrn_reflns_theta_full        67.5
_diffrn_reflns_theta_max         74.33
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    7.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+1.2746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.068
_reflns_number_gt                6676
_reflns_number_total             7628
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic301612g_si_002.cif
_cod_data_source_block           compound5
_cod_database_code               4330716