Reactions of the Tetrafluoroborate Complex [Mo2Cp2(κ2-F2BF2)(μ-PPh2)2(CO)]BF4 with Mono- and Bidentate Ligands Having E-H bonds (E = O, S, Se, N, P)
Fernanda Cimadevilla; M. Esther García; Daniel García-Vivó; Miguel A. Ruiz; Claudia Graiff; Antonio Tiripicchio; Inorganic Chemistry 51 (2012) 7284–7295; doi:10.1021/ic300626y

data_4329635
_publ_section_title
;
 Reactions of the Tetrafluoroborate Complex
 [Mo2Cp2(\k2-F2BF2)(\m-PPh2)2(CO)]BF4 with Mono- and Bidentate Ligands
 Having E-H bonds (E = O, S, Se, N, P)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7284
_journal_page_last               7295
_journal_paper_doi               10.1021/ic300626y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C41 H36 B Cl2 F4 Mo2 N O P2 S'
_chemical_formula_weight         1002.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.0780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2349(6)
_cell_length_b                   16.7867(11)
_cell_length_c                   26.6004(17)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     4113.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       'omega scan'
_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  0.0682
_diffrn_reflns_av_sigmaI/netI    0.1024
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            24623
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       prism
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0852P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                4835
_reflns_number_total             9081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300626y_si_001.cif
_cod_data_source_block           compound6
_cod_database_code               4329635