Low-Temperature N-O Bond Cleavage in Nitrosyl Ligands Induced by the Unsaturated Dimolybdenum Anion [Mo2(η5-C5H5)2(μ-PPh2)(μ-CO)2]-
M. Esther García; Daniel García-Vivó; Sonia Melón; Miguel A. Ruiz; Claudia Graiff; Antonio Tiripicchio; Inorganic Chemistry 48 (2009) 9282–9293; doi:10.1021/ic901120x

data_4303268
_publ_section_title
;
Low-Temperature N-O Bond Cleavage in Nitrosyl Ligands Induced by the
Unsaturated Dimolybdenum Anion [Mo2(\h5-C5H5)2(\m-PPh2)(\m-CO)2]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9282
_journal_page_last               9293
_journal_paper_doi               10.1021/ic901120x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C30 H27 Mo2 N O4 P Re'
_chemical_formula_weight         874.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                79.09(3)
_cell_angle_beta                 64.21(2)
_cell_angle_gamma                72.91(3)
_cell_formula_units_Z            2
_cell_length_a                   11.186(4)
_cell_length_b                   15.058(5)
_cell_length_c                   9.851(3)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      8
_cell_volume                     1424.4(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Philips PW 1100'
_diffrn_measurement_method       'teta 2 teta'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8298
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    5.198
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Walker;Stuart,Acta Crystallogr.,1983,A39,158.Ugozzoli,Comput.Chem.1987,11,109'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.491
_refine_diff_density_min         -2.460
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         8298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                6124
_reflns_number_total             8298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901120x_si_002.cif
_cod_data_source_block           compound4a
_cod_original_cell_volume        1424.4(8)
_cod_database_code               4303268