Reactivity of the Unsaturated Hydride [Mo2(5η-C5H5)2(μ-H)(μ-PCy2)(CO)2] toward 17- and 16-Electron Metal Carbonyl Fragments: Rational Synthesis of Electron-Deficient Heterometallic Clusters
Celedonio M. Alvarez; M. Angeles Alvarez; M. Esther García; Alberto Ramos; Miguel A. Ruiz; Claudia Graiff; Antonio Tiripicchio; Organometallics 26 (2007) 321–331; doi:10.1021/om060826v

data_4063237
_publ_section_title
;
 Reactivity of the Unsaturated Hydride
 [Mo2(5\h-C5H5)2(\m-H)(\m-PCy2)(CO)2] toward 17- and 16-Electron Metal
 Carbonyl Fragments: Rational Synthesis of Electron-Deficient
 Heterometallic Clusters
;
_journal_name_full               Organometallics
_journal_page_first              321
_journal_page_last               331
_journal_paper_doi               10.1021/om060826v
_journal_volume                  26
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C29 H33 Mo2 O7 P W'
_chemical_formula_sum            'C29 H33 Mo2 O7 P W'
_chemical_formula_weight         900.25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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             2004-07-20T11:14:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.172(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.047(2)
_cell_length_b                   15.280(3)
_cell_length_c                   16.888(3)
_cell_measurement_reflns_used    1943
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.66
_cell_measurement_wavelength     0.71073
_cell_volume                     3049.8(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      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_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  0.0492
_diffrn_reflns_av_unetI/netI     0.026
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7519
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    4.668
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.494284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.362
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         7519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0078P)^2^+8.1989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0526
_reflns_number_gt                6083
_reflns_number_total             7519
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4063237