Catalytic Isomerization of 2-Methyl-3-butenenitrile by Nickel Systems Using Bis-diphosphinoferrocene Ligands: Evidence for Hemilability
Acosta-Ramírez, Alberto; Muñoz-Hernández, Miguel; Jones, William D.; García, Juventino J.; Organometallics 26 (2007) 5766–; doi:10.1021/om700928y

data_4074077
_publ_section_title
;
 Catalytic Isomerization of 2-Methyl-3-butenenitrile by Nickel Systems
 Using Bis-diphosphinoferrocene Ligands:&#x00A0; Evidence for Hemilability
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5766
_journal_paper_doi               10.1021/om700928y
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C38.5 H47 Cl2 Fe N Ni P2 Zn'
_chemical_formula_weight         836.54
_chemical_name_common            'complex 3'
_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                 103.064(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.301(3)
_cell_length_b                   9.7826(18)
_cell_length_c                   20.697(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3806.7(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17795
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    1.743
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .13
_refine_diff_density_max         1.463
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6670
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+3.6623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                5042
_reflns_number_total             6670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700928y-file001.cif
_cod_data_source_block           ja204m
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C38.50 H47 Cl2 Fe N Ni P2 Zn'
_cod_database_code               4074077